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/Seq1-75188be8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Seq1-75188be8/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/Seq1-75188be8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Seq1-75188be8/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/Seq1-75188be8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Seq1-75188be8/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/Seq1-75188be8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Seq1-75188be8/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/Seq1-75188be8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Seq1-75188be8/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/Seq1-75188be8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Seq1-75188be8/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/Seq1-75188be8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Seq1-75188be8/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/Seq1-75188be8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Seq1-75188be8/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/Seq1-75188be8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Seq1-75188be8/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/Seq1-75188be8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Seq1-75188be8/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: 6 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -463.316576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.316576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.725742 (E_RNA) where: Base-Base interactions energy: -302.494 where: short stacking energy: -133.535 Base-Backbone interact. energy: -0.199 local terms energy: -171.033371 where: bonds (distance) C4'-P energy: -37.790 bonds (distance) P-C4' energy: -29.535 flat angles C4'-P-C4' energy: -44.615 flat angles P-C4'-P energy: -30.442 tors. eta vs tors. theta energy: -28.651 Dist. restrs. and SS energy: 10.409 (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: 8 Temperature: 1.350000 Total energy: -482.393337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.393337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.777124 (E_RNA) where: Base-Base interactions energy: -317.272 where: short stacking energy: -145.098 Base-Backbone interact. energy: -0.371 local terms energy: -182.134784 where: bonds (distance) C4'-P energy: -30.123 bonds (distance) P-C4' energy: -34.985 flat angles C4'-P-C4' energy: -50.803 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -43.289 Dist. restrs. and SS energy: 17.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 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: 2 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -493.800270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.800270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.715269 (E_RNA) where: Base-Base interactions energy: -322.973 where: short stacking energy: -145.037 Base-Backbone interact. energy: -1.315 local terms energy: -172.426478 where: bonds (distance) C4'-P energy: -49.129 bonds (distance) P-C4' energy: -32.572 flat angles C4'-P-C4' energy: -39.759 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -26.433 Dist. restrs. and SS energy: 2.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -509.266223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.266223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.196057 (E_RNA) where: Base-Base interactions energy: -332.115 where: short stacking energy: -144.736 Base-Backbone interact. energy: -1.515 local terms energy: -181.565423 where: bonds (distance) C4'-P energy: -37.805 bonds (distance) P-C4' energy: -44.906 flat angles C4'-P-C4' energy: -42.214 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -34.991 Dist. restrs. and SS energy: 5.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -437.280573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.280573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.548933 (E_RNA) where: Base-Base interactions energy: -288.968 where: short stacking energy: -122.160 Base-Backbone interact. energy: -1.471 local terms energy: -165.109673 where: bonds (distance) C4'-P energy: -42.087 bonds (distance) P-C4' energy: -47.294 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -26.384 Dist. restrs. and SS energy: 18.268 (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: 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: 2 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -543.736201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.736201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.350750 (E_RNA) where: Base-Base interactions energy: -365.350 where: short stacking energy: -154.709 Base-Backbone interact. energy: -1.643 local terms energy: -179.357694 where: bonds (distance) C4'-P energy: -45.641 bonds (distance) P-C4' energy: -41.888 flat angles C4'-P-C4' energy: -35.179 flat angles P-C4'-P energy: -28.116 tors. eta vs tors. theta energy: -28.533 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: 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: 6 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -510.294756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.294756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.284805 (E_RNA) where: Base-Base interactions energy: -328.593 where: short stacking energy: -142.186 Base-Backbone interact. energy: -0.189 local terms energy: -197.502687 where: bonds (distance) C4'-P energy: -44.695 bonds (distance) P-C4' energy: -42.417 flat angles C4'-P-C4' energy: -47.113 flat angles P-C4'-P energy: -28.267 tors. eta vs tors. theta energy: -35.012 Dist. restrs. and SS energy: 15.990 (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: 8 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -446.023868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.023868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.831005 (E_RNA) where: Base-Base interactions energy: -296.867 where: short stacking energy: -128.215 Base-Backbone interact. energy: 0.880 local terms energy: -168.843649 where: bonds (distance) C4'-P energy: -33.027 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -43.642 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -43.387 Dist. restrs. and SS energy: 18.807 (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: 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: 4 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -622.226565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.226565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.748974 (E_RNA) where: Base-Base interactions energy: -411.052 where: short stacking energy: -186.421 Base-Backbone interact. energy: -1.696 local terms energy: -214.001073 where: bonds (distance) C4'-P energy: -37.942 bonds (distance) P-C4' energy: -34.580 flat angles C4'-P-C4' energy: -50.817 flat angles P-C4'-P energy: -31.877 tors. eta vs tors. theta energy: -58.784 Dist. restrs. and SS energy: 4.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -621.325003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.325003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.087289 (E_RNA) where: Base-Base interactions energy: -411.690 where: short stacking energy: -175.328 Base-Backbone interact. energy: -1.521 local terms energy: -211.876904 where: bonds (distance) C4'-P energy: -40.999 bonds (distance) P-C4' energy: -43.947 flat angles C4'-P-C4' energy: -52.325 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -48.725 Dist. restrs. and SS energy: 3.762 (S_DIST_RNA) chem. 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: 2 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -568.671431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.671431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.542479 (E_RNA) where: Base-Base interactions energy: -387.460 where: short stacking energy: -154.724 Base-Backbone interact. energy: -0.978 local terms energy: -183.103795 where: bonds (distance) C4'-P energy: -43.266 bonds (distance) P-C4' energy: -40.935 flat angles C4'-P-C4' energy: -37.271 flat angles P-C4'-P energy: -31.363 tors. eta vs tors. theta energy: -30.270 Dist. restrs. and SS energy: 2.871 (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: 11 Temperature: 1.250000 Total energy: -535.333306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.333306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.575081 (E_RNA) where: Base-Base interactions energy: -362.172 where: short stacking energy: -144.743 Base-Backbone interact. energy: -2.457 local terms energy: -178.946089 where: bonds (distance) C4'-P energy: -36.864 bonds (distance) P-C4' energy: -41.332 flat angles C4'-P-C4' energy: -34.717 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -40.279 Dist. restrs. and SS energy: 8.242 (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: 1 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -529.690274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.690274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.160787 (E_RNA) where: Base-Base interactions energy: -350.205 where: short stacking energy: -155.020 Base-Backbone interact. energy: -0.244 local terms energy: -180.711117 where: bonds (distance) C4'-P energy: -35.946 bonds (distance) P-C4' energy: -43.563 flat angles C4'-P-C4' energy: -41.722 flat angles P-C4'-P energy: -18.041 tors. eta vs tors. theta energy: -41.440 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: 8 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -459.977863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.977863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.022328 (E_RNA) where: Base-Base interactions energy: -317.257 where: short stacking energy: -142.613 Base-Backbone interact. energy: -0.512 local terms energy: -161.254003 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -34.748 flat angles C4'-P-C4' energy: -36.498 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -41.384 Dist. restrs. and SS energy: 19.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -787.835032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.835032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.282808 (E_RNA) where: Base-Base interactions energy: -534.677 where: short stacking energy: -232.877 Base-Backbone interact. energy: 1.410 local terms energy: -257.015732 where: bonds (distance) C4'-P energy: -43.532 bonds (distance) P-C4' energy: -48.206 flat angles C4'-P-C4' energy: -56.379 flat angles P-C4'-P energy: -39.959 tors. eta vs tors. theta energy: -68.940 Dist. restrs. and SS energy: 2.448 (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: 5 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -765.999325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.999325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.624542 (E_RNA) where: Base-Base interactions energy: -509.904 where: short stacking energy: -220.527 Base-Backbone interact. energy: -0.166 local terms energy: -256.554549 where: bonds (distance) C4'-P energy: -40.774 bonds (distance) P-C4' energy: -54.516 flat angles C4'-P-C4' energy: -53.144 flat angles P-C4'-P energy: -38.421 tors. eta vs tors. theta energy: -69.699 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: 3, replica: 9 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -684.909120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.909120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.218006 (E_RNA) where: Base-Base interactions energy: -463.228 where: short stacking energy: -193.409 Base-Backbone interact. energy: -1.454 local terms energy: -221.536906 where: bonds (distance) C4'-P energy: -50.532 bonds (distance) P-C4' energy: -45.491 flat angles C4'-P-C4' energy: -38.635 flat angles P-C4'-P energy: -35.821 tors. eta vs tors. theta energy: -51.058 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: 4, replica: 4 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -621.315196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.315196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.413229 (E_RNA) where: Base-Base interactions energy: -405.056 where: short stacking energy: -185.967 Base-Backbone interact. energy: -0.369 local terms energy: -219.987920 where: bonds (distance) C4'-P energy: -45.424 bonds (distance) P-C4' energy: -41.027 flat angles C4'-P-C4' energy: -45.664 flat angles P-C4'-P energy: -34.739 tors. eta vs tors. theta energy: -53.134 Dist. restrs. and SS energy: 4.098 (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: 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: 10 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -582.022473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.022473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.504713 (E_RNA) where: Base-Base interactions energy: -387.227 where: short stacking energy: -168.161 Base-Backbone interact. energy: -0.503 local terms energy: -196.774999 where: bonds (distance) C4'-P energy: -38.800 bonds (distance) P-C4' energy: -42.067 flat angles C4'-P-C4' energy: -44.841 flat angles P-C4'-P energy: -27.435 tors. eta vs tors. theta energy: -43.632 Dist. restrs. and SS energy: 2.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -547.850359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.850359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.624766 (E_RNA) where: Base-Base interactions energy: -373.082 where: short stacking energy: -145.863 Base-Backbone interact. energy: -0.024 local terms energy: -177.519626 where: bonds (distance) C4'-P energy: -39.105 bonds (distance) P-C4' energy: -50.193 flat angles C4'-P-C4' energy: -34.279 flat angles P-C4'-P energy: -29.042 tors. eta vs tors. theta energy: -24.901 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: 8, replica: 6 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -538.856867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.856867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.892442 (E_RNA) where: Base-Base interactions energy: -359.496 where: short stacking energy: -150.017 Base-Backbone interact. energy: -0.150 local terms energy: -187.246004 where: bonds (distance) C4'-P energy: -37.732 bonds (distance) P-C4' energy: -44.445 flat angles C4'-P-C4' energy: -47.155 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -34.260 Dist. restrs. and SS energy: 8.036 (S_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: 12 Temperature: 1.300000 Total energy: -526.468343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.468343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.860781 (E_RNA) where: Base-Base interactions energy: -344.013 where: short stacking energy: -144.451 Base-Backbone interact. energy: -1.241 local terms energy: -191.606546 where: bonds (distance) C4'-P energy: -50.244 bonds (distance) P-C4' energy: -41.096 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -45.083 Dist. restrs. and SS energy: 10.392 (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: 1 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -543.286187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.286187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.298625 (E_RNA) where: Base-Base interactions energy: -379.418 where: short stacking energy: -162.706 Base-Backbone interact. energy: -1.324 local terms energy: -164.556282 where: bonds (distance) C4'-P energy: -33.706 bonds (distance) P-C4' energy: -32.286 flat angles C4'-P-C4' energy: -37.752 flat angles P-C4'-P energy: -26.176 tors. eta vs tors. theta energy: -34.636 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: 1, replica: 3 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -783.866568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.866568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.952019 (E_RNA) where: Base-Base interactions energy: -547.052 where: short stacking energy: -225.794 Base-Backbone interact. energy: -0.444 local terms energy: -238.455575 where: bonds (distance) C4'-P energy: -49.177 bonds (distance) P-C4' energy: -41.867 flat angles C4'-P-C4' energy: -51.019 flat angles P-C4'-P energy: -33.370 tors. eta vs tors. theta energy: -63.023 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: 2, replica: 5 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -769.306125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.306125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.393909 (E_RNA) where: Base-Base interactions energy: -545.469 where: short stacking energy: -230.485 Base-Backbone interact. energy: 1.919 local terms energy: -227.844339 where: bonds (distance) C4'-P energy: -47.182 bonds (distance) P-C4' energy: -44.669 flat angles C4'-P-C4' energy: -41.752 flat angles P-C4'-P energy: -31.289 tors. eta vs tors. theta energy: -62.953 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: 3, replica: 9 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -686.797198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.797198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.374676 (E_RNA) where: Base-Base interactions energy: -450.201 where: short stacking energy: -205.046 Base-Backbone interact. energy: -0.631 local terms energy: -237.542536 where: bonds (distance) C4'-P energy: -44.643 bonds (distance) P-C4' energy: -47.771 flat angles C4'-P-C4' energy: -50.551 flat angles P-C4'-P energy: -35.817 tors. eta vs tors. theta energy: -58.761 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: 4, replica: 4 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -646.623565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.623565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.978456 (E_RNA) where: Base-Base interactions energy: -434.974 where: short stacking energy: -187.665 Base-Backbone interact. energy: -1.863 local terms energy: -216.141726 where: bonds (distance) C4'-P energy: -40.519 bonds (distance) P-C4' energy: -48.373 flat angles C4'-P-C4' energy: -45.846 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -56.112 Dist. restrs. and SS energy: 6.355 (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: 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: 10 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -606.270642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.270642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.996216 (E_RNA) where: Base-Base interactions energy: -403.783 where: short stacking energy: -165.661 Base-Backbone interact. energy: -1.000 local terms energy: -204.212474 where: bonds (distance) C4'-P energy: -32.847 bonds (distance) P-C4' energy: -45.131 flat angles C4'-P-C4' energy: -50.293 flat angles P-C4'-P energy: -31.821 tors. eta vs tors. theta energy: -44.120 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: 7, replica: 2 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -523.157392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.157392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.328002 (E_RNA) where: Base-Base interactions energy: -331.790 where: short stacking energy: -147.244 Base-Backbone interact. energy: 3.049 local terms energy: -197.586670 where: bonds (distance) C4'-P energy: -37.040 bonds (distance) P-C4' energy: -47.061 flat angles C4'-P-C4' energy: -45.800 flat angles P-C4'-P energy: -29.065 tors. eta vs tors. theta energy: -38.620 Dist. restrs. and SS energy: 3.171 (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: 6 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -516.642300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.642300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.075894 (E_RNA) where: Base-Base interactions energy: -337.543 where: short stacking energy: -137.098 Base-Backbone interact. energy: -0.999 local terms energy: -190.533607 where: bonds (distance) C4'-P energy: -40.619 bonds (distance) P-C4' energy: -44.909 flat angles C4'-P-C4' energy: -41.267 flat angles P-C4'-P energy: -29.727 tors. eta vs tors. theta energy: -34.012 Dist. restrs. and SS energy: 12.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -533.299401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.299401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.958837 (E_RNA) where: Base-Base interactions energy: -357.579 where: short stacking energy: -157.418 Base-Backbone interact. energy: -0.378 local terms energy: -183.001959 where: bonds (distance) C4'-P energy: -43.953 bonds (distance) P-C4' energy: -40.838 flat angles C4'-P-C4' energy: -45.384 flat angles P-C4'-P energy: -11.828 tors. eta vs tors. theta energy: -40.998 Dist. restrs. and SS energy: 7.659 (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: 1 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -548.115041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.115041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.170519 (E_RNA) where: Base-Base interactions energy: -377.039 where: short stacking energy: -154.643 Base-Backbone interact. energy: 0.778 local terms energy: -173.909237 where: bonds (distance) C4'-P energy: -33.963 bonds (distance) P-C4' energy: -38.457 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -32.599 tors. eta vs tors. theta energy: -40.205 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: 1, replica: 3 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -786.961635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.961635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.111172 (E_RNA) where: Base-Base interactions energy: -536.159 where: short stacking energy: -215.831 Base-Backbone interact. energy: 1.671 local terms energy: -254.622728 where: bonds (distance) C4'-P energy: -42.481 bonds (distance) P-C4' energy: -56.743 flat angles C4'-P-C4' energy: -54.176 flat angles P-C4'-P energy: -36.210 tors. eta vs tors. theta energy: -65.013 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: 2, replica: 5 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -738.004542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.004542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.723398 (E_RNA) where: Base-Base interactions energy: -500.759 where: short stacking energy: -208.183 Base-Backbone interact. energy: 0.066 local terms energy: -238.030845 where: bonds (distance) C4'-P energy: -42.306 bonds (distance) P-C4' energy: -45.187 flat angles C4'-P-C4' energy: -49.049 flat angles P-C4'-P energy: -28.228 tors. eta vs tors. theta energy: -73.261 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: 9 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -673.072765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.072765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.759288 (E_RNA) where: Base-Base interactions energy: -460.509 where: short stacking energy: -184.899 Base-Backbone interact. energy: -0.519 local terms energy: -212.730382 where: bonds (distance) C4'-P energy: -49.926 bonds (distance) P-C4' energy: -45.142 flat angles C4'-P-C4' energy: -45.042 flat angles P-C4'-P energy: -29.927 tors. eta vs tors. theta energy: -42.693 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: 4 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -647.620506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.620506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.312126 (E_RNA) where: Base-Base interactions energy: -433.545 where: short stacking energy: -187.855 Base-Backbone interact. energy: -0.584 local terms energy: -222.182855 where: bonds (distance) C4'-P energy: -47.626 bonds (distance) P-C4' energy: -42.557 flat angles C4'-P-C4' energy: -47.886 flat angles P-C4'-P energy: -28.189 tors. eta vs tors. theta energy: -55.925 Dist. restrs. and SS energy: 8.692 (S_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: 14 Temperature: 1.100000 Total energy: -637.286445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.286445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.353281 (E_RNA) where: Base-Base interactions energy: -426.030 where: short stacking energy: -154.450 Base-Backbone interact. energy: -2.430 local terms energy: -211.892599 where: bonds (distance) C4'-P energy: -47.547 bonds (distance) P-C4' energy: -51.103 flat angles C4'-P-C4' energy: -45.924 flat angles P-C4'-P energy: -27.678 tors. eta vs tors. theta energy: -39.641 Dist. restrs. and SS energy: 3.067 (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: 7 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -650.813058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.813058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.706666 (E_RNA) where: Base-Base interactions energy: -440.852 where: short stacking energy: -199.379 Base-Backbone interact. energy: -0.729 local terms energy: -211.125338 where: bonds (distance) C4'-P energy: -39.080 bonds (distance) P-C4' energy: -38.024 flat angles C4'-P-C4' energy: -45.505 flat angles P-C4'-P energy: -37.164 tors. eta vs tors. theta energy: -51.353 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: 7, replica: 2 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -591.487683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.487683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.228704 (E_RNA) where: Base-Base interactions energy: -399.998 where: short stacking energy: -166.227 Base-Backbone interact. energy: -2.632 local terms energy: -190.599495 where: bonds (distance) C4'-P energy: -38.451 bonds (distance) P-C4' energy: -39.738 flat angles C4'-P-C4' energy: -41.304 flat angles P-C4'-P energy: -34.307 tors. eta vs tors. theta energy: -36.801 Dist. restrs. and SS energy: 1.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -524.920884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.920884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.665314 (E_RNA) where: Base-Base interactions energy: -340.937 where: short stacking energy: -155.164 Base-Backbone interact. energy: -1.578 local terms energy: -189.150907 where: bonds (distance) C4'-P energy: -42.252 bonds (distance) P-C4' energy: -40.295 flat angles C4'-P-C4' energy: -40.964 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -42.575 Dist. restrs. and SS energy: 6.744 (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: 1 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -583.353488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.353488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.689619 (E_RNA) where: Base-Base interactions energy: -397.114 where: short stacking energy: -174.579 Base-Backbone interact. energy: -0.213 local terms energy: -187.362164 where: bonds (distance) C4'-P energy: -39.793 bonds (distance) P-C4' energy: -32.823 flat angles C4'-P-C4' energy: -38.190 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -51.362 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: 10, replica: 8 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -564.264529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.264529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.510475 (E_RNA) where: Base-Base interactions energy: -393.958 where: short stacking energy: -158.043 Base-Backbone interact. energy: -0.306 local terms energy: -171.246181 where: bonds (distance) C4'-P energy: -37.044 bonds (distance) P-C4' energy: -34.129 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -26.169 tors. eta vs tors. theta energy: -42.175 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: 1, replica: 3 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -783.336911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.336911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.445303 (E_RNA) where: Base-Base interactions energy: -538.416 where: short stacking energy: -235.523 Base-Backbone interact. energy: 1.337 local terms energy: -248.366085 where: bonds (distance) C4'-P energy: -43.483 bonds (distance) P-C4' energy: -49.133 flat angles C4'-P-C4' energy: -52.348 flat angles P-C4'-P energy: -32.832 tors. eta vs tors. theta energy: -70.570 Dist. restrs. and SS energy: 2.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -759.705525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.705525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.586704 (E_RNA) where: Base-Base interactions energy: -520.830 where: short stacking energy: -226.373 Base-Backbone interact. energy: 3.304 local terms energy: -243.060816 where: bonds (distance) C4'-P energy: -44.797 bonds (distance) P-C4' energy: -53.675 flat angles C4'-P-C4' energy: -50.801 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: -68.821 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: 3, replica: 9 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -683.365878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.365878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.777314 (E_RNA) where: Base-Base interactions energy: -478.731 where: short stacking energy: -196.640 Base-Backbone interact. energy: -0.588 local terms energy: -204.458317 where: bonds (distance) C4'-P energy: -44.693 bonds (distance) P-C4' energy: -34.756 flat angles C4'-P-C4' energy: -50.303 flat angles P-C4'-P energy: -28.658 tors. eta vs tors. theta energy: -46.049 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: 4, replica: 4 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -653.509905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.509905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.457602 (E_RNA) where: Base-Base interactions energy: -449.321 where: short stacking energy: -215.787 Base-Backbone interact. energy: 1.022 local terms energy: -212.158588 where: bonds (distance) C4'-P energy: -39.238 bonds (distance) P-C4' energy: -40.547 flat angles C4'-P-C4' energy: -51.620 flat angles P-C4'-P energy: -26.549 tors. eta vs tors. theta energy: -54.205 Dist. restrs. and SS energy: 6.948 (S_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: 15 Temperature: 1.100000 Total energy: -610.824448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.824448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.634140 (E_RNA) where: Base-Base interactions energy: -394.696 where: short stacking energy: -157.655 Base-Backbone interact. energy: -1.539 local terms energy: -215.398706 where: bonds (distance) C4'-P energy: -40.655 bonds (distance) P-C4' energy: -53.262 flat angles C4'-P-C4' energy: -45.773 flat angles P-C4'-P energy: -31.827 tors. eta vs tors. theta energy: -43.884 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: 6, replica: 7 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -638.903981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.903981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.118383 (E_RNA) where: Base-Base interactions energy: -433.378 where: short stacking energy: -186.054 Base-Backbone interact. energy: -0.690 local terms energy: -207.050595 where: bonds (distance) C4'-P energy: -43.598 bonds (distance) P-C4' energy: -40.307 flat angles C4'-P-C4' energy: -43.897 flat angles P-C4'-P energy: -31.584 tors. eta vs tors. theta energy: -47.664 Dist. restrs. and SS energy: 2.214 (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: 15 Temperature: 1.200000 Total energy: -587.531316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.531316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.116935 (E_RNA) where: Base-Base interactions energy: -407.407 where: short stacking energy: -192.995 Base-Backbone interact. energy: -0.197 local terms energy: -182.513440 where: bonds (distance) C4'-P energy: -39.303 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -44.763 flat angles P-C4'-P energy: -28.273 tors. eta vs tors. theta energy: -46.777 Dist. restrs. and SS energy: 2.586 (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: 1 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -616.006016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.006016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.674154 (E_RNA) where: Base-Base interactions energy: -415.121 where: short stacking energy: -166.858 Base-Backbone interact. energy: -0.230 local terms energy: -202.323072 where: bonds (distance) C4'-P energy: -41.890 bonds (distance) P-C4' energy: -43.519 flat angles C4'-P-C4' energy: -44.189 flat angles P-C4'-P energy: -29.056 tors. eta vs tors. theta energy: -43.670 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: 9, replica: 6 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -525.535518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.535518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.975224 (E_RNA) where: Base-Base interactions energy: -343.208 where: short stacking energy: -162.140 Base-Backbone interact. energy: 0.520 local terms energy: -194.286960 where: bonds (distance) C4'-P energy: -38.772 bonds (distance) P-C4' energy: -49.899 flat angles C4'-P-C4' energy: -36.912 flat angles P-C4'-P energy: -29.721 tors. eta vs tors. theta energy: -38.984 Dist. restrs. and SS energy: 11.440 (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: 8 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -559.658122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.658122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.474489 (E_RNA) where: Base-Base interactions energy: -377.780 where: short stacking energy: -151.263 Base-Backbone interact. energy: -0.484 local terms energy: -184.209840 where: bonds (distance) C4'-P energy: -33.367 bonds (distance) P-C4' energy: -41.211 flat angles C4'-P-C4' energy: -39.007 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -47.741 Dist. restrs. and SS energy: 2.816 (S_DIST_RNA) chem. 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: -775.505729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.505729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.259165 (E_RNA) where: Base-Base interactions energy: -527.920 where: short stacking energy: -233.678 Base-Backbone interact. energy: -1.313 local terms energy: -249.026186 where: bonds (distance) C4'-P energy: -48.831 bonds (distance) P-C4' energy: -47.276 flat angles C4'-P-C4' energy: -50.564 flat angles P-C4'-P energy: -31.345 tors. eta vs tors. theta energy: -71.010 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: 2, replica: 5 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -762.790321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.790321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.991409 (E_RNA) where: Base-Base interactions energy: -505.455 where: short stacking energy: -214.087 Base-Backbone interact. energy: 1.031 local terms energy: -259.566896 where: bonds (distance) C4'-P energy: -48.529 bonds (distance) P-C4' energy: -52.890 flat angles C4'-P-C4' energy: -52.479 flat angles P-C4'-P energy: -31.750 tors. eta vs tors. theta energy: -73.918 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: 3, replica: 9 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -704.702164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.702164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.982519 (E_RNA) where: Base-Base interactions energy: -498.246 where: short stacking energy: -201.608 Base-Backbone interact. energy: -0.561 local terms energy: -206.174896 where: bonds (distance) C4'-P energy: -39.599 bonds (distance) P-C4' energy: -48.379 flat angles C4'-P-C4' energy: -44.003 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -47.995 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: 4, replica: 4 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -649.911949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.911949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.045533 (E_RNA) where: Base-Base interactions energy: -437.595 where: short stacking energy: -173.088 Base-Backbone interact. energy: -1.509 local terms energy: -217.941802 where: bonds (distance) C4'-P energy: -41.257 bonds (distance) P-C4' energy: -40.921 flat angles C4'-P-C4' energy: -47.801 flat angles P-C4'-P energy: -34.878 tors. eta vs tors. theta energy: -53.085 Dist. restrs. and SS energy: 7.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -664.103841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.103841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.479904 (E_RNA) where: Base-Base interactions energy: -450.199 where: short stacking energy: -190.468 Base-Backbone interact. energy: -1.469 local terms energy: -214.811923 where: bonds (distance) C4'-P energy: -52.817 bonds (distance) P-C4' energy: -33.412 flat angles C4'-P-C4' energy: -48.625 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: -54.785 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: 6, replica: 10 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -635.228640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.228640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.418049 (E_RNA) where: Base-Base interactions energy: -431.150 where: short stacking energy: -192.428 Base-Backbone interact. energy: -1.096 local terms energy: -205.172358 where: bonds (distance) C4'-P energy: -28.149 bonds (distance) P-C4' energy: -43.189 flat angles C4'-P-C4' energy: -35.611 flat angles P-C4'-P energy: -43.477 tors. eta vs tors. theta energy: -54.747 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: 7, replica: 1 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -624.421187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.421187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.162416 (E_RNA) where: Base-Base interactions energy: -415.673 where: short stacking energy: -191.520 Base-Backbone interact. energy: -0.805 local terms energy: -208.684434 where: bonds (distance) C4'-P energy: -40.516 bonds (distance) P-C4' energy: -34.897 flat angles C4'-P-C4' energy: -43.400 flat angles P-C4'-P energy: -30.922 tors. eta vs tors. theta energy: -58.949 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: 8, replica: 2 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -569.517090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.517090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.204290 (E_RNA) where: Base-Base interactions energy: -387.036 where: short stacking energy: -167.884 Base-Backbone interact. energy: 2.424 local terms energy: -186.592114 where: bonds (distance) C4'-P energy: -41.037 bonds (distance) P-C4' energy: -46.897 flat angles C4'-P-C4' energy: -41.993 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -36.982 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: 9, replica: 8 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -611.918288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.918288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.555854 (E_RNA) where: Base-Base interactions energy: -398.335 where: short stacking energy: -175.946 Base-Backbone interact. energy: -0.429 local terms energy: -213.791733 where: bonds (distance) C4'-P energy: -40.755 bonds (distance) P-C4' energy: -40.803 flat angles C4'-P-C4' energy: -46.993 flat angles P-C4'-P energy: -26.878 tors. eta vs tors. theta energy: -58.362 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: 10, replica: 6 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -481.376083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.376083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.712139 (E_RNA) where: Base-Base interactions energy: -328.673 where: short stacking energy: -133.203 Base-Backbone interact. energy: -0.678 local terms energy: -159.360727 where: bonds (distance) C4'-P energy: -32.769 bonds (distance) P-C4' energy: -36.607 flat angles C4'-P-C4' energy: -41.921 flat angles P-C4'-P energy: -14.692 tors. eta vs tors. theta energy: -33.372 Dist. restrs. and SS energy: 7.336 (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: 3 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -791.332008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.332008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.699220 (E_RNA) where: Base-Base interactions energy: -541.215 where: short stacking energy: -238.703 Base-Backbone interact. energy: -0.977 local terms energy: -252.508042 where: bonds (distance) C4'-P energy: -52.761 bonds (distance) P-C4' energy: -45.095 flat angles C4'-P-C4' energy: -53.898 flat angles P-C4'-P energy: -30.122 tors. eta vs tors. theta energy: -70.632 Dist. restrs. and SS energy: 3.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -751.898589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.898589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.117408 (E_RNA) where: Base-Base interactions energy: -515.416 where: short stacking energy: -212.370 Base-Backbone interact. energy: -0.721 local terms energy: -235.980414 where: bonds (distance) C4'-P energy: -45.393 bonds (distance) P-C4' energy: -43.991 flat angles C4'-P-C4' energy: -50.613 flat angles P-C4'-P energy: -32.127 tors. eta vs tors. theta energy: -63.857 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -692.544790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.544790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.405133 (E_RNA) where: Base-Base interactions energy: -475.555 where: short stacking energy: -192.251 Base-Backbone interact. energy: -0.656 local terms energy: -217.194071 where: bonds (distance) C4'-P energy: -43.178 bonds (distance) P-C4' energy: -47.006 flat angles C4'-P-C4' energy: -45.681 flat angles P-C4'-P energy: -33.327 tors. eta vs tors. theta energy: -48.003 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: 4, replica: 7 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -705.738517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.738517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.358743 (E_RNA) where: Base-Base interactions energy: -479.844 where: short stacking energy: -188.838 Base-Backbone interact. energy: -0.783 local terms energy: -226.731652 where: bonds (distance) C4'-P energy: -45.919 bonds (distance) P-C4' energy: -46.395 flat angles C4'-P-C4' energy: -48.601 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -60.544 Dist. restrs. and SS energy: 1.620 (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: 4 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -637.390740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.390740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.783963 (E_RNA) where: Base-Base interactions energy: -430.206 where: short stacking energy: -189.919 Base-Backbone interact. energy: -0.909 local terms energy: -211.669330 where: bonds (distance) C4'-P energy: -47.749 bonds (distance) P-C4' energy: -35.810 flat angles C4'-P-C4' energy: -51.213 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -55.588 Dist. restrs. and SS energy: 5.393 (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: 1 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -643.403552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.403552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.682203 (E_RNA) where: Base-Base interactions energy: -421.045 where: short stacking energy: -193.325 Base-Backbone interact. energy: -0.536 local terms energy: -224.100615 where: bonds (distance) C4'-P energy: -38.429 bonds (distance) P-C4' energy: -48.807 flat angles C4'-P-C4' energy: -42.750 flat angles P-C4'-P energy: -34.858 tors. eta vs tors. theta energy: -59.257 Dist. restrs. and SS energy: 2.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -624.984022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.984022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.283629 (E_RNA) where: Base-Base interactions energy: -412.798 where: short stacking energy: -176.421 Base-Backbone interact. energy: 0.703 local terms energy: -213.188967 where: bonds (distance) C4'-P energy: -37.442 bonds (distance) P-C4' energy: -43.770 flat angles C4'-P-C4' energy: -43.922 flat angles P-C4'-P energy: -32.999 tors. eta vs tors. theta energy: -55.055 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -591.892198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.892198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.188725 (E_RNA) where: Base-Base interactions energy: -392.170 where: short stacking energy: -156.903 Base-Backbone interact. energy: -1.015 local terms energy: -202.004239 where: bonds (distance) C4'-P energy: -46.843 bonds (distance) P-C4' energy: -30.956 flat angles C4'-P-C4' energy: -51.183 flat angles P-C4'-P energy: -28.575 tors. eta vs tors. theta energy: -44.447 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: 9, replica: 2 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -536.471326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.471326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.605577 (E_RNA) where: Base-Base interactions energy: -360.033 where: short stacking energy: -134.745 Base-Backbone interact. energy: -1.554 local terms energy: -180.018944 where: bonds (distance) C4'-P energy: -35.896 bonds (distance) P-C4' energy: -43.224 flat angles C4'-P-C4' energy: -34.181 flat angles P-C4'-P energy: -26.100 tors. eta vs tors. theta energy: -40.619 Dist. restrs. and SS energy: 5.134 (S_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: 17 Temperature: 1.350000 Total energy: -499.521178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.521178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.528748 (E_RNA) where: Base-Base interactions energy: -339.578 where: short stacking energy: -163.460 Base-Backbone interact. energy: -0.909 local terms energy: -175.041966 where: bonds (distance) C4'-P energy: -38.249 bonds (distance) P-C4' energy: -37.111 flat angles C4'-P-C4' energy: -34.845 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -41.605 Dist. restrs. and SS energy: 16.008 (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: 5 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -782.534404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.534404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.477410 (E_RNA) where: Base-Base interactions energy: -512.158 where: short stacking energy: -224.052 Base-Backbone interact. energy: -0.455 local terms energy: -271.864652 where: bonds (distance) C4'-P energy: -50.484 bonds (distance) P-C4' energy: -51.200 flat angles C4'-P-C4' energy: -54.227 flat angles P-C4'-P energy: -37.006 tors. eta vs tors. theta energy: -78.947 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: 2, replica: 3 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -763.329728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.329728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.050558 (E_RNA) where: Base-Base interactions energy: -513.036 where: short stacking energy: -220.002 Base-Backbone interact. energy: -2.167 local terms energy: -249.847782 where: bonds (distance) C4'-P energy: -44.701 bonds (distance) P-C4' energy: -49.762 flat angles C4'-P-C4' energy: -54.013 flat angles P-C4'-P energy: -36.726 tors. eta vs tors. theta energy: -64.646 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: 3, replica: 7 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -722.900096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.900096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.924801 (E_RNA) where: Base-Base interactions energy: -501.558 where: short stacking energy: -203.885 Base-Backbone interact. energy: -2.006 local terms energy: -222.360653 where: bonds (distance) C4'-P energy: -46.652 bonds (distance) P-C4' energy: -41.346 flat angles C4'-P-C4' energy: -49.601 flat angles P-C4'-P energy: -28.374 tors. eta vs tors. theta energy: -56.387 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: 9 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -716.310052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.310052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.573405 (E_RNA) where: Base-Base interactions energy: -485.270 where: short stacking energy: -212.999 Base-Backbone interact. energy: -1.752 local terms energy: -229.550532 where: bonds (distance) C4'-P energy: -46.616 bonds (distance) P-C4' energy: -46.848 flat angles C4'-P-C4' energy: -43.306 flat angles P-C4'-P energy: -27.942 tors. eta vs tors. theta energy: -64.839 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: 5, replica: 1 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -647.087941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.087941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.565936 (E_RNA) where: Base-Base interactions energy: -437.310 where: short stacking energy: -183.639 Base-Backbone interact. energy: 0.743 local terms energy: -211.998960 where: bonds (distance) C4'-P energy: -37.905 bonds (distance) P-C4' energy: -41.563 flat angles C4'-P-C4' energy: -44.647 flat angles P-C4'-P energy: -34.049 tors. eta vs tors. theta energy: -53.836 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: 4 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -560.434705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.434705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.503959 (E_RNA) where: Base-Base interactions energy: -365.578 where: short stacking energy: -159.333 Base-Backbone interact. energy: 1.226 local terms energy: -201.151734 where: bonds (distance) C4'-P energy: -41.217 bonds (distance) P-C4' energy: -40.106 flat angles C4'-P-C4' energy: -47.995 flat angles P-C4'-P energy: -25.875 tors. eta vs tors. theta energy: -45.960 Dist. restrs. and SS energy: 5.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -633.045409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.045409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.720083 (E_RNA) where: Base-Base interactions energy: -414.051 where: short stacking energy: -189.106 Base-Backbone interact. energy: -0.380 local terms energy: -220.289021 where: bonds (distance) C4'-P energy: -39.726 bonds (distance) P-C4' energy: -45.666 flat angles C4'-P-C4' energy: -40.459 flat angles P-C4'-P energy: -34.073 tors. eta vs tors. theta energy: -60.366 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: 8, replica: 8 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -603.305790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.305790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.564075 (E_RNA) where: Base-Base interactions energy: -413.413 where: short stacking energy: -180.393 Base-Backbone interact. energy: 1.103 local terms energy: -192.254594 where: bonds (distance) C4'-P energy: -33.056 bonds (distance) P-C4' energy: -43.764 flat angles C4'-P-C4' energy: -43.725 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -45.723 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: 9, replica: 6 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -516.240041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.240041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.037644 (E_RNA) where: Base-Base interactions energy: -345.328 where: short stacking energy: -163.376 Base-Backbone interact. energy: -0.602 local terms energy: -179.107901 where: bonds (distance) C4'-P energy: -42.067 bonds (distance) P-C4' energy: -38.049 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -44.015 Dist. restrs. and SS energy: 8.798 (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: 2 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -536.814074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.814074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.183828 (E_RNA) where: Base-Base interactions energy: -340.980 where: short stacking energy: -146.491 Base-Backbone interact. energy: 2.738 local terms energy: -204.941461 where: bonds (distance) C4'-P energy: -38.494 bonds (distance) P-C4' energy: -43.372 flat angles C4'-P-C4' energy: -47.003 flat angles P-C4'-P energy: -37.640 tors. eta vs tors. theta energy: -38.433 Dist. restrs. and SS energy: 6.370 (S_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: 19 Temperature: 0.900000 Total energy: -791.647595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.647595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.511567 (E_RNA) where: Base-Base interactions energy: -548.626 where: short stacking energy: -214.382 Base-Backbone interact. energy: 2.933 local terms energy: -247.818508 where: bonds (distance) C4'-P energy: -44.808 bonds (distance) P-C4' energy: -47.681 flat angles C4'-P-C4' energy: -57.044 flat angles P-C4'-P energy: -28.092 tors. eta vs tors. theta energy: -70.193 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: 2, replica: 3 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -774.098024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.098024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.651995 (E_RNA) where: Base-Base interactions energy: -528.080 where: short stacking energy: -214.457 Base-Backbone interact. energy: 0.919 local terms energy: -249.490753 where: bonds (distance) C4'-P energy: -46.534 bonds (distance) P-C4' energy: -50.749 flat angles C4'-P-C4' energy: -54.146 flat angles P-C4'-P energy: -30.036 tors. eta vs tors. theta energy: -68.026 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: 3, replica: 7 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -755.249949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.249949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.125292 (E_RNA) where: Base-Base interactions energy: -523.082 where: short stacking energy: -219.628 Base-Backbone interact. energy: -1.768 local terms energy: -231.274650 where: bonds (distance) C4'-P energy: -46.527 bonds (distance) P-C4' energy: -48.053 flat angles C4'-P-C4' energy: -47.221 flat angles P-C4'-P energy: -29.465 tors. eta vs tors. theta energy: -60.009 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: 4, replica: 1 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -681.673382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.673382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.429128 (E_RNA) where: Base-Base interactions energy: -454.421 where: short stacking energy: -210.212 Base-Backbone interact. energy: -0.910 local terms energy: -227.098371 where: bonds (distance) C4'-P energy: -37.430 bonds (distance) P-C4' energy: -49.930 flat angles C4'-P-C4' energy: -51.348 flat angles P-C4'-P energy: -28.462 tors. eta vs tors. theta energy: -59.929 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: 5, replica: 9 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -694.786419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.786419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.340495 (E_RNA) where: Base-Base interactions energy: -471.794 where: short stacking energy: -192.884 Base-Backbone interact. energy: 0.662 local terms energy: -227.208709 where: bonds (distance) C4'-P energy: -41.281 bonds (distance) P-C4' energy: -42.245 flat angles C4'-P-C4' energy: -42.975 flat angles P-C4'-P energy: -36.420 tors. eta vs tors. theta energy: -64.288 Dist. restrs. and SS energy: 3.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -643.792365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.792365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.112684 (E_RNA) where: Base-Base interactions energy: -425.762 where: short stacking energy: -199.341 Base-Backbone interact. energy: 0.083 local terms energy: -220.433299 where: bonds (distance) C4'-P energy: -40.441 bonds (distance) P-C4' energy: -42.605 flat angles C4'-P-C4' energy: -50.478 flat angles P-C4'-P energy: -30.379 tors. eta vs tors. theta energy: -56.529 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: 7, replica: 4 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -570.947869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.947869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.872733 (E_RNA) where: Base-Base interactions energy: -394.828 where: short stacking energy: -168.155 Base-Backbone interact. energy: -0.127 local terms energy: -181.917780 where: bonds (distance) C4'-P energy: -32.818 bonds (distance) P-C4' energy: -37.058 flat angles C4'-P-C4' energy: -42.188 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -46.721 Dist. restrs. and SS energy: 5.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -615.389525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.389525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.225595 (E_RNA) where: Base-Base interactions energy: -404.246 where: short stacking energy: -166.982 Base-Backbone interact. energy: -2.023 local terms energy: -209.956587 where: bonds (distance) C4'-P energy: -45.898 bonds (distance) P-C4' energy: -41.271 flat angles C4'-P-C4' energy: -41.241 flat angles P-C4'-P energy: -32.431 tors. eta vs tors. theta energy: -49.115 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: 9, replica: 6 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -507.073104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.073104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.884696 (E_RNA) where: Base-Base interactions energy: -340.200 where: short stacking energy: -154.241 Base-Backbone interact. energy: -0.406 local terms energy: -173.278717 where: bonds (distance) C4'-P energy: -36.999 bonds (distance) P-C4' energy: -36.503 flat angles C4'-P-C4' energy: -45.226 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -34.600 Dist. restrs. and SS energy: 6.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -493.555483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.555483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.052109 (E_RNA) where: Base-Base interactions energy: -335.254 where: short stacking energy: -137.136 Base-Backbone interact. energy: -1.860 local terms energy: -163.938214 where: bonds (distance) C4'-P energy: -31.009 bonds (distance) P-C4' energy: -31.303 flat angles C4'-P-C4' energy: -41.210 flat angles P-C4'-P energy: -25.911 tors. eta vs tors. theta energy: -34.505 Dist. restrs. and SS energy: 7.497 (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: 20 Temperature: 0.900000 Total energy: -789.705640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.705640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.066453 (E_RNA) where: Base-Base interactions energy: -554.320 where: short stacking energy: -227.843 Base-Backbone interact. energy: -0.514 local terms energy: -236.232860 where: bonds (distance) C4'-P energy: -39.149 bonds (distance) P-C4' energy: -44.264 flat angles C4'-P-C4' energy: -50.162 flat angles P-C4'-P energy: -28.009 tors. eta vs tors. theta energy: -74.649 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: 2, replica: 3 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -778.205577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.205577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.828924 (E_RNA) where: Base-Base interactions energy: -532.481 where: short stacking energy: -235.697 Base-Backbone interact. energy: 1.236 local terms energy: -250.583517 where: bonds (distance) C4'-P energy: -52.617 bonds (distance) P-C4' energy: -42.128 flat angles C4'-P-C4' energy: -52.819 flat angles P-C4'-P energy: -34.878 tors. eta vs tors. theta energy: -68.142 Dist. restrs. and SS energy: 3.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -738.105410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.105410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.408523 (E_RNA) where: Base-Base interactions energy: -503.991 where: short stacking energy: -214.145 Base-Backbone interact. energy: -0.020 local terms energy: -235.397899 where: bonds (distance) C4'-P energy: -42.004 bonds (distance) P-C4' energy: -51.631 flat angles C4'-P-C4' energy: -44.174 flat angles P-C4'-P energy: -32.306 tors. eta vs tors. theta energy: -65.283 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: 4, replica: 1 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -673.955627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.955627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.111530 (E_RNA) where: Base-Base interactions energy: -458.623 where: short stacking energy: -182.145 Base-Backbone interact. energy: 0.075 local terms energy: -216.563354 where: bonds (distance) C4'-P energy: -46.287 bonds (distance) P-C4' energy: -39.176 flat angles C4'-P-C4' energy: -45.043 flat angles P-C4'-P energy: -29.805 tors. eta vs tors. theta energy: -56.253 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: 5, replica: 9 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -688.333276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.333276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.767024 (E_RNA) where: Base-Base interactions energy: -484.340 where: short stacking energy: -199.764 Base-Backbone interact. energy: 1.320 local terms energy: -205.746804 where: bonds (distance) C4'-P energy: -35.770 bonds (distance) P-C4' energy: -37.914 flat angles C4'-P-C4' energy: -41.825 flat angles P-C4'-P energy: -30.903 tors. eta vs tors. theta energy: -59.335 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: 10 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -634.366380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.366380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.935945 (E_RNA) where: Base-Base interactions energy: -424.064 where: short stacking energy: -187.265 Base-Backbone interact. energy: -0.892 local terms energy: -211.980408 where: bonds (distance) C4'-P energy: -35.740 bonds (distance) P-C4' energy: -44.124 flat angles C4'-P-C4' energy: -42.363 flat angles P-C4'-P energy: -27.260 tors. eta vs tors. theta energy: -62.494 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: 7, replica: 8 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -633.619465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.619465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.724756 (E_RNA) where: Base-Base interactions energy: -433.364 where: short stacking energy: -188.063 Base-Backbone interact. energy: -0.327 local terms energy: -201.034257 where: bonds (distance) C4'-P energy: -37.562 bonds (distance) P-C4' energy: -39.329 flat angles C4'-P-C4' energy: -42.031 flat angles P-C4'-P energy: -26.244 tors. eta vs tors. theta energy: -55.868 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: 4 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -551.073013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.073013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.983503 (E_RNA) where: Base-Base interactions energy: -365.066 where: short stacking energy: -144.721 Base-Backbone interact. energy: -0.448 local terms energy: -190.469813 where: bonds (distance) C4'-P energy: -35.346 bonds (distance) P-C4' energy: -41.443 flat angles C4'-P-C4' energy: -45.817 flat angles P-C4'-P energy: -30.846 tors. eta vs tors. theta energy: -37.018 Dist. restrs. and SS energy: 4.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -563.122090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.122090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.399156 (E_RNA) where: Base-Base interactions energy: -380.635 where: short stacking energy: -162.502 Base-Backbone interact. energy: -0.197 local terms energy: -185.566788 where: bonds (distance) C4'-P energy: -38.920 bonds (distance) P-C4' energy: -42.452 flat angles C4'-P-C4' energy: -36.689 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -44.373 Dist. restrs. and SS energy: 3.277 (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: 6 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -530.253300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.253300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.833848 (E_RNA) where: Base-Base interactions energy: -335.610 where: short stacking energy: -148.266 Base-Backbone interact. energy: -0.505 local terms energy: -198.718119 where: bonds (distance) C4'-P energy: -46.567 bonds (distance) P-C4' energy: -52.438 flat angles C4'-P-C4' energy: -34.361 flat angles P-C4'-P energy: -25.731 tors. eta vs tors. theta energy: -39.622 Dist. restrs. and SS energy: 4.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -794.432525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.432525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.594182 (E_RNA) where: Base-Base interactions energy: -535.787 where: short stacking energy: -235.487 Base-Backbone interact. energy: -0.693 local terms energy: -259.113942 where: bonds (distance) C4'-P energy: -45.230 bonds (distance) P-C4' energy: -48.737 flat angles C4'-P-C4' energy: -55.021 flat angles P-C4'-P energy: -38.675 tors. eta vs tors. theta energy: -71.451 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: 2, replica: 3 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -777.450845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.450845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.852349 (E_RNA) where: Base-Base interactions energy: -538.040 where: short stacking energy: -205.819 Base-Backbone interact. energy: 0.459 local terms energy: -242.272080 where: bonds (distance) C4'-P energy: -45.737 bonds (distance) P-C4' energy: -47.912 flat angles C4'-P-C4' energy: -48.430 flat angles P-C4'-P energy: -33.293 tors. eta vs tors. theta energy: -66.901 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: 3, replica: 7 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -773.974412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.974412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.277971 (E_RNA) where: Base-Base interactions energy: -532.823 where: short stacking energy: -232.175 Base-Backbone interact. energy: -0.010 local terms energy: -243.444562 where: bonds (distance) C4'-P energy: -41.396 bonds (distance) P-C4' energy: -44.324 flat angles C4'-P-C4' energy: -52.599 flat angles P-C4'-P energy: -31.179 tors. eta vs tors. theta energy: -73.947 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: 4, replica: 9 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -691.138187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.138187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.025446 (E_RNA) where: Base-Base interactions energy: -457.620 where: short stacking energy: -202.062 Base-Backbone interact. energy: -2.857 local terms energy: -232.548717 where: bonds (distance) C4'-P energy: -50.658 bonds (distance) P-C4' energy: -41.494 flat angles C4'-P-C4' energy: -48.648 flat angles P-C4'-P energy: -34.670 tors. eta vs tors. theta energy: -57.079 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: 1 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -666.398534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.398534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.669613 (E_RNA) where: Base-Base interactions energy: -432.438 where: short stacking energy: -195.635 Base-Backbone interact. energy: -0.500 local terms energy: -235.731712 where: bonds (distance) C4'-P energy: -46.274 bonds (distance) P-C4' energy: -50.251 flat angles C4'-P-C4' energy: -49.561 flat angles P-C4'-P energy: -33.268 tors. eta vs tors. theta energy: -56.378 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: 6, replica: 8 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -644.163976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.163976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.767825 (E_RNA) where: Base-Base interactions energy: -416.869 where: short stacking energy: -185.184 Base-Backbone interact. energy: -0.311 local terms energy: -228.587109 where: bonds (distance) C4'-P energy: -49.992 bonds (distance) P-C4' energy: -45.115 flat angles C4'-P-C4' energy: -49.503 flat angles P-C4'-P energy: -27.062 tors. eta vs tors. theta energy: -56.914 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: 10 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -625.505812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.505812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.422344 (E_RNA) where: Base-Base interactions energy: -418.881 where: short stacking energy: -182.131 Base-Backbone interact. energy: -0.746 local terms energy: -208.796188 where: bonds (distance) C4'-P energy: -39.244 bonds (distance) P-C4' energy: -46.136 flat angles C4'-P-C4' energy: -43.878 flat angles P-C4'-P energy: -25.919 tors. eta vs tors. theta energy: -53.619 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: 8, replica: 4 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -533.576514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.576514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.073335 (E_RNA) where: Base-Base interactions energy: -342.610 where: short stacking energy: -143.258 Base-Backbone interact. energy: -0.162 local terms energy: -193.300772 where: bonds (distance) C4'-P energy: -38.539 bonds (distance) P-C4' energy: -38.784 flat angles C4'-P-C4' energy: -44.093 flat angles P-C4'-P energy: -27.497 tors. eta vs tors. theta energy: -44.388 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: 21 Temperature: 1.300000 Total energy: -566.828522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.828522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.749955 (E_RNA) where: Base-Base interactions energy: -394.550 where: short stacking energy: -162.892 Base-Backbone interact. energy: -0.479 local terms energy: -175.721421 where: bonds (distance) C4'-P energy: -35.228 bonds (distance) P-C4' energy: -31.583 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -30.072 tors. eta vs tors. theta energy: -47.236 Dist. restrs. and SS energy: 3.921 (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: 6 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -526.785895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.785895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.592614 (E_RNA) where: Base-Base interactions energy: -364.379 where: short stacking energy: -141.786 Base-Backbone interact. energy: 1.996 local terms energy: -167.209128 where: bonds (distance) C4'-P energy: -33.008 bonds (distance) P-C4' energy: -37.882 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -39.866 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: 5 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -811.706347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.706347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.418753 (E_RNA) where: Base-Base interactions energy: -540.008 where: short stacking energy: -233.350 Base-Backbone interact. energy: -0.107 local terms energy: -272.303621 where: bonds (distance) C4'-P energy: -57.373 bonds (distance) P-C4' energy: -52.020 flat angles C4'-P-C4' energy: -51.752 flat angles P-C4'-P energy: -35.229 tors. eta vs tors. theta energy: -75.929 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -771.284702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.284702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.211078 (E_RNA) where: Base-Base interactions energy: -531.476 where: short stacking energy: -193.629 Base-Backbone interact. energy: -1.025 local terms energy: -241.710032 where: bonds (distance) C4'-P energy: -45.709 bonds (distance) P-C4' energy: -40.939 flat angles C4'-P-C4' energy: -50.597 flat angles P-C4'-P energy: -39.033 tors. eta vs tors. theta energy: -65.432 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: 3, replica: 7 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -762.932725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.932725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.570018 (E_RNA) where: Base-Base interactions energy: -521.470 where: short stacking energy: -211.858 Base-Backbone interact. energy: -0.901 local terms energy: -241.199767 where: bonds (distance) C4'-P energy: -45.107 bonds (distance) P-C4' energy: -42.638 flat angles C4'-P-C4' energy: -53.213 flat angles P-C4'-P energy: -29.720 tors. eta vs tors. theta energy: -70.521 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: 4, replica: 9 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -684.191686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.191686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.048720 (E_RNA) where: Base-Base interactions energy: -464.720 where: short stacking energy: -188.810 Base-Backbone interact. energy: -0.133 local terms energy: -221.195892 where: bonds (distance) C4'-P energy: -48.198 bonds (distance) P-C4' energy: -41.428 flat angles C4'-P-C4' energy: -47.365 flat angles P-C4'-P energy: -27.591 tors. eta vs tors. theta energy: -56.613 Dist. restrs. and SS energy: 1.857 (S_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: 22 Temperature: 1.100000 Total energy: -663.049124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.049124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.694572 (E_RNA) where: Base-Base interactions energy: -444.780 where: short stacking energy: -196.151 Base-Backbone interact. energy: -0.502 local terms energy: -218.412942 where: bonds (distance) C4'-P energy: -45.859 bonds (distance) P-C4' energy: -34.636 flat angles C4'-P-C4' energy: -51.373 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -61.465 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -632.374647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.374647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.148046 (E_RNA) where: Base-Base interactions energy: -426.738 where: short stacking energy: -185.334 Base-Backbone interact. energy: -0.267 local terms energy: -207.142812 where: bonds (distance) C4'-P energy: -35.562 bonds (distance) P-C4' energy: -45.331 flat angles C4'-P-C4' energy: -42.552 flat angles P-C4'-P energy: -26.461 tors. eta vs tors. theta energy: -57.237 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: 10 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -619.629814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.629814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.442888 (E_RNA) where: Base-Base interactions energy: -421.477 where: short stacking energy: -181.426 Base-Backbone interact. energy: 1.210 local terms energy: -201.175928 where: bonds (distance) C4'-P energy: -34.525 bonds (distance) P-C4' energy: -38.632 flat angles C4'-P-C4' energy: -42.419 flat angles P-C4'-P energy: -32.076 tors. eta vs tors. theta energy: -53.524 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: 8, replica: 4 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -541.316441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.316441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.811526 (E_RNA) where: Base-Base interactions energy: -362.074 where: short stacking energy: -160.893 Base-Backbone interact. energy: -0.537 local terms energy: -189.200741 where: bonds (distance) C4'-P energy: -38.400 bonds (distance) P-C4' energy: -43.501 flat angles C4'-P-C4' energy: -37.422 flat angles P-C4'-P energy: -26.699 tors. eta vs tors. theta energy: -43.180 Dist. restrs. and SS energy: 10.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -569.279506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.279506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.458925 (E_RNA) where: Base-Base interactions energy: -378.473 where: short stacking energy: -156.628 Base-Backbone interact. energy: -1.376 local terms energy: -197.609797 where: bonds (distance) C4'-P energy: -36.261 bonds (distance) P-C4' energy: -47.569 flat angles C4'-P-C4' energy: -48.520 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -44.181 Dist. restrs. and SS energy: 8.179 (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: 2 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -539.658265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.658265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.470213 (E_RNA) where: Base-Base interactions energy: -374.719 where: short stacking energy: -166.813 Base-Backbone interact. energy: -0.214 local terms energy: -168.537310 where: bonds (distance) C4'-P energy: -38.770 bonds (distance) P-C4' energy: -34.210 flat angles C4'-P-C4' energy: -34.805 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -39.150 Dist. restrs. and SS energy: 3.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -792.569296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.569296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.804957 (E_RNA) where: Base-Base interactions energy: -535.871 where: short stacking energy: -239.012 Base-Backbone interact. energy: -0.023 local terms energy: -257.910806 where: bonds (distance) C4'-P energy: -39.356 bonds (distance) P-C4' energy: -46.921 flat angles C4'-P-C4' energy: -55.895 flat angles P-C4'-P energy: -39.025 tors. eta vs tors. theta energy: -76.714 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: 2, replica: 7 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -790.555837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.555837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.122997 (E_RNA) where: Base-Base interactions energy: -535.339 where: short stacking energy: -224.333 Base-Backbone interact. energy: -2.137 local terms energy: -253.647333 where: bonds (distance) C4'-P energy: -46.349 bonds (distance) P-C4' energy: -48.153 flat angles C4'-P-C4' energy: -54.480 flat angles P-C4'-P energy: -29.427 tors. eta vs tors. theta energy: -75.237 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -755.903385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.903385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.908643 (E_RNA) where: Base-Base interactions energy: -520.525 where: short stacking energy: -216.622 Base-Backbone interact. energy: -1.790 local terms energy: -234.594056 where: bonds (distance) C4'-P energy: -43.865 bonds (distance) P-C4' energy: -49.112 flat angles C4'-P-C4' energy: -51.601 flat angles P-C4'-P energy: -29.501 tors. eta vs tors. theta energy: -60.515 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -680.641023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.641023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.518925 (E_RNA) where: Base-Base interactions energy: -463.982 where: short stacking energy: -201.470 Base-Backbone interact. energy: 0.421 local terms energy: -217.958227 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -47.507 flat angles C4'-P-C4' energy: -53.655 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -51.146 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: 5, replica: 9 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -701.914997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.914997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.952440 (E_RNA) where: Base-Base interactions energy: -453.140 where: short stacking energy: -203.797 Base-Backbone interact. energy: -0.223 local terms energy: -249.589043 where: bonds (distance) C4'-P energy: -45.263 bonds (distance) P-C4' energy: -47.880 flat angles C4'-P-C4' energy: -50.775 flat angles P-C4'-P energy: -38.274 tors. eta vs tors. theta energy: -67.396 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: 6, replica: 8 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -646.624551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.624551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.211767 (E_RNA) where: Base-Base interactions energy: -426.448 where: short stacking energy: -196.017 Base-Backbone interact. energy: -0.597 local terms energy: -222.166948 where: bonds (distance) C4'-P energy: -43.856 bonds (distance) P-C4' energy: -37.913 flat angles C4'-P-C4' energy: -50.908 flat angles P-C4'-P energy: -26.814 tors. eta vs tors. theta energy: -62.676 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: 7, replica: 10 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -624.466644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.466644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.675896 (E_RNA) where: Base-Base interactions energy: -420.512 where: short stacking energy: -188.214 Base-Backbone interact. energy: -1.410 local terms energy: -204.753652 where: bonds (distance) C4'-P energy: -33.942 bonds (distance) P-C4' energy: -40.309 flat angles C4'-P-C4' energy: -42.153 flat angles P-C4'-P energy: -33.367 tors. eta vs tors. theta energy: -54.982 Dist. restrs. and SS energy: 2.209 (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: 6 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -593.047308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.047308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.455165 (E_RNA) where: Base-Base interactions energy: -411.107 where: short stacking energy: -175.667 Base-Backbone interact. energy: -0.958 local terms energy: -183.389806 where: bonds (distance) C4'-P energy: -38.345 bonds (distance) P-C4' energy: -30.438 flat angles C4'-P-C4' energy: -46.376 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: -50.358 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: 9, replica: 4 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -526.483356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.483356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.422649 (E_RNA) where: Base-Base interactions energy: -351.632 where: short stacking energy: -150.507 Base-Backbone interact. energy: 1.867 local terms energy: -182.657797 where: bonds (distance) C4'-P energy: -39.779 bonds (distance) P-C4' energy: -45.394 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -43.266 Dist. restrs. and SS energy: 5.939 (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: 2 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -551.931543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.931543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.564980 (E_RNA) where: Base-Base interactions energy: -367.807 where: short stacking energy: -146.904 Base-Backbone interact. energy: -1.389 local terms energy: -184.368511 where: bonds (distance) C4'-P energy: -40.096 bonds (distance) P-C4' energy: -32.008 flat angles C4'-P-C4' energy: -42.271 flat angles P-C4'-P energy: -34.383 tors. eta vs tors. theta energy: -35.610 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: 1, replica: 7 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -818.936733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.936733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.816511 (E_RNA) where: Base-Base interactions energy: -563.073 where: short stacking energy: -239.949 Base-Backbone interact. energy: -0.642 local terms energy: -257.101577 where: bonds (distance) C4'-P energy: -42.115 bonds (distance) P-C4' energy: -50.317 flat angles C4'-P-C4' energy: -56.203 flat angles P-C4'-P energy: -28.762 tors. eta vs tors. theta energy: -79.704 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: 2, replica: 5 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -784.988957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.988957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.221028 (E_RNA) where: Base-Base interactions energy: -522.057 where: short stacking energy: -225.438 Base-Backbone interact. energy: 2.335 local terms energy: -267.499012 where: bonds (distance) C4'-P energy: -50.832 bonds (distance) P-C4' energy: -48.368 flat angles C4'-P-C4' energy: -56.388 flat angles P-C4'-P energy: -40.210 tors. eta vs tors. theta energy: -71.701 Dist. restrs. and SS energy: 2.232 (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: 3 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -753.024223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.024223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.129829 (E_RNA) where: Base-Base interactions energy: -521.295 where: short stacking energy: -221.944 Base-Backbone interact. energy: -1.395 local terms energy: -232.439540 where: bonds (distance) C4'-P energy: -33.053 bonds (distance) P-C4' energy: -39.421 flat angles C4'-P-C4' energy: -57.317 flat angles P-C4'-P energy: -35.647 tors. eta vs tors. theta energy: -67.002 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: 4, replica: 1 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -693.092500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.092500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.011247 (E_RNA) where: Base-Base interactions energy: -476.050 where: short stacking energy: -204.689 Base-Backbone interact. energy: -1.102 local terms energy: -219.859870 where: bonds (distance) C4'-P energy: -30.712 bonds (distance) P-C4' energy: -41.536 flat angles C4'-P-C4' energy: -49.752 flat angles P-C4'-P energy: -35.528 tors. eta vs tors. theta energy: -62.332 Dist. restrs. and SS energy: 3.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -666.827222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.827222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.411217 (E_RNA) where: Base-Base interactions energy: -433.599 where: short stacking energy: -195.777 Base-Backbone interact. energy: -0.407 local terms energy: -234.405096 where: bonds (distance) C4'-P energy: -43.400 bonds (distance) P-C4' energy: -40.939 flat angles C4'-P-C4' energy: -53.589 flat angles P-C4'-P energy: -34.909 tors. eta vs tors. theta energy: -61.567 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: 6, replica: 8 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -663.880626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.880626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.989648 (E_RNA) where: Base-Base interactions energy: -442.724 where: short stacking energy: -196.196 Base-Backbone interact. energy: -0.697 local terms energy: -221.568143 where: bonds (distance) C4'-P energy: -47.004 bonds (distance) P-C4' energy: -44.432 flat angles C4'-P-C4' energy: -37.290 flat angles P-C4'-P energy: -28.706 tors. eta vs tors. theta energy: -64.135 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: 7, replica: 6 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -617.775264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.775264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.519128 (E_RNA) where: Base-Base interactions energy: -420.309 where: short stacking energy: -181.605 Base-Backbone interact. energy: -1.431 local terms energy: -197.778843 where: bonds (distance) C4'-P energy: -38.938 bonds (distance) P-C4' energy: -40.266 flat angles C4'-P-C4' energy: -35.610 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -62.290 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: 8, replica: 10 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -622.390197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.390197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.392148 (E_RNA) where: Base-Base interactions energy: -409.775 where: short stacking energy: -185.482 Base-Backbone interact. energy: 0.836 local terms energy: -214.453701 where: bonds (distance) C4'-P energy: -39.232 bonds (distance) P-C4' energy: -46.519 flat angles C4'-P-C4' energy: -48.282 flat angles P-C4'-P energy: -29.977 tors. eta vs tors. theta energy: -50.444 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: 9, replica: 2 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -619.065132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.065132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.577871 (E_RNA) where: Base-Base interactions energy: -418.676 where: short stacking energy: -181.565 Base-Backbone interact. energy: -1.267 local terms energy: -201.634854 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -41.854 flat angles C4'-P-C4' energy: -41.156 flat angles P-C4'-P energy: -29.398 tors. eta vs tors. theta energy: -60.881 Dist. restrs. and SS energy: 2.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -568.699081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.699081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.631974 (E_RNA) where: Base-Base interactions energy: -380.887 where: short stacking energy: -149.444 Base-Backbone interact. energy: -0.928 local terms energy: -188.816379 where: bonds (distance) C4'-P energy: -42.661 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -39.989 flat angles P-C4'-P energy: -31.178 tors. eta vs tors. theta energy: -45.267 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: 1, replica: 7 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -817.523740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.523740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.509769 (E_RNA) where: Base-Base interactions energy: -556.441 where: short stacking energy: -241.363 Base-Backbone interact. energy: -0.008 local terms energy: -262.061495 where: bonds (distance) C4'-P energy: -40.298 bonds (distance) P-C4' energy: -50.909 flat angles C4'-P-C4' energy: -53.634 flat angles P-C4'-P energy: -36.781 tors. eta vs tors. theta energy: -80.440 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: 5 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -771.774477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.774477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.729876 (E_RNA) where: Base-Base interactions energy: -538.308 where: short stacking energy: -241.978 Base-Backbone interact. energy: -0.173 local terms energy: -235.248346 where: bonds (distance) C4'-P energy: -45.202 bonds (distance) P-C4' energy: -41.515 flat angles C4'-P-C4' energy: -49.233 flat angles P-C4'-P energy: -31.575 tors. eta vs tors. theta energy: -67.723 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: 3, replica: 3 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -760.754867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.754867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.813481 (E_RNA) where: Base-Base interactions energy: -518.814 where: short stacking energy: -207.122 Base-Backbone interact. energy: -0.059 local terms energy: -244.939857 where: bonds (distance) C4'-P energy: -47.296 bonds (distance) P-C4' energy: -49.941 flat angles C4'-P-C4' energy: -47.866 flat angles P-C4'-P energy: -36.618 tors. eta vs tors. theta energy: -63.218 Dist. restrs. and SS energy: 3.059 (S_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: 25 Temperature: 1.050000 Total energy: -679.329858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.329858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.736857 (E_RNA) where: Base-Base interactions energy: -448.522 where: short stacking energy: -199.480 Base-Backbone interact. energy: -0.344 local terms energy: -232.870836 where: bonds (distance) C4'-P energy: -43.815 bonds (distance) P-C4' energy: -51.136 flat angles C4'-P-C4' energy: -46.926 flat angles P-C4'-P energy: -29.113 tors. eta vs tors. theta energy: -61.882 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: 9 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -690.160447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.160447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.475139 (E_RNA) where: Base-Base interactions energy: -471.603 where: short stacking energy: -194.783 Base-Backbone interact. energy: -0.638 local terms energy: -218.233419 where: bonds (distance) C4'-P energy: -40.254 bonds (distance) P-C4' energy: -43.723 flat angles C4'-P-C4' energy: -44.338 flat angles P-C4'-P energy: -34.205 tors. eta vs tors. theta energy: -55.713 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: 6, replica: 6 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -640.997606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.997606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.443296 (E_RNA) where: Base-Base interactions energy: -426.158 where: short stacking energy: -188.612 Base-Backbone interact. energy: -1.105 local terms energy: -215.180184 where: bonds (distance) C4'-P energy: -37.823 bonds (distance) P-C4' energy: -51.706 flat angles C4'-P-C4' energy: -45.251 flat angles P-C4'-P energy: -28.318 tors. eta vs tors. theta energy: -52.082 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: 7, replica: 8 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -637.201690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.201690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.747448 (E_RNA) where: Base-Base interactions energy: -419.536 where: short stacking energy: -176.891 Base-Backbone interact. energy: -0.041 local terms energy: -218.170853 where: bonds (distance) C4'-P energy: -39.139 bonds (distance) P-C4' energy: -50.555 flat angles C4'-P-C4' energy: -45.855 flat angles P-C4'-P energy: -26.102 tors. eta vs tors. theta energy: -56.520 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: 8, replica: 2 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -630.395750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.395750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.726519 (E_RNA) where: Base-Base interactions energy: -427.001 where: short stacking energy: -189.982 Base-Backbone interact. energy: -0.710 local terms energy: -205.014925 where: bonds (distance) C4'-P energy: -36.891 bonds (distance) P-C4' energy: -35.998 flat angles C4'-P-C4' energy: -50.499 flat angles P-C4'-P energy: -29.015 tors. eta vs tors. theta energy: -52.611 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: 9, replica: 10 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -599.098048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.098048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.055561 (E_RNA) where: Base-Base interactions energy: -411.316 where: short stacking energy: -167.429 Base-Backbone interact. energy: 2.679 local terms energy: -192.418862 where: bonds (distance) C4'-P energy: -37.179 bonds (distance) P-C4' energy: -48.208 flat angles C4'-P-C4' energy: -37.314 flat angles P-C4'-P energy: -26.469 tors. eta vs tors. theta energy: -43.249 Dist. restrs. and SS energy: 1.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -570.888413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.888413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.951166 (E_RNA) where: Base-Base interactions energy: -372.927 where: short stacking energy: -163.857 Base-Backbone interact. energy: -0.503 local terms energy: -201.521268 where: bonds (distance) C4'-P energy: -29.924 bonds (distance) P-C4' energy: -40.142 flat angles C4'-P-C4' energy: -48.165 flat angles P-C4'-P energy: -28.044 tors. eta vs tors. theta energy: -55.247 Dist. restrs. and SS energy: 4.063 (S_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: -769.588857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.588857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.588485 (E_RNA) where: Base-Base interactions energy: -524.228 where: short stacking energy: -231.196 Base-Backbone interact. energy: -0.834 local terms energy: -245.526819 where: bonds (distance) C4'-P energy: -45.484 bonds (distance) P-C4' energy: -41.530 flat angles C4'-P-C4' energy: -54.977 flat angles P-C4'-P energy: -34.957 tors. eta vs tors. theta energy: -68.579 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -798.118242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.118242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.375811 (E_RNA) where: Base-Base interactions energy: -538.796 where: short stacking energy: -230.285 Base-Backbone interact. energy: -0.609 local terms energy: -259.970854 where: bonds (distance) C4'-P energy: -43.647 bonds (distance) P-C4' energy: -40.752 flat angles C4'-P-C4' energy: -55.899 flat angles P-C4'-P energy: -41.822 tors. eta vs tors. theta energy: -77.850 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: 3 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -774.923838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.923838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.466684 (E_RNA) where: Base-Base interactions energy: -539.364 where: short stacking energy: -217.994 Base-Backbone interact. energy: -0.936 local terms energy: -237.166695 where: bonds (distance) C4'-P energy: -53.140 bonds (distance) P-C4' energy: -41.417 flat angles C4'-P-C4' energy: -48.120 flat angles P-C4'-P energy: -31.977 tors. eta vs tors. theta energy: -62.513 Dist. restrs. and SS energy: 2.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -679.378583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.378583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.678864 (E_RNA) where: Base-Base interactions energy: -460.308 where: short stacking energy: -201.744 Base-Backbone interact. energy: -0.771 local terms energy: -220.600242 where: bonds (distance) C4'-P energy: -55.109 bonds (distance) P-C4' energy: -40.575 flat angles C4'-P-C4' energy: -46.651 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -54.831 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: 9 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -686.997965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.997965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.274469 (E_RNA) where: Base-Base interactions energy: -451.126 where: short stacking energy: -188.457 Base-Backbone interact. energy: -0.627 local terms energy: -235.520954 where: bonds (distance) C4'-P energy: -39.472 bonds (distance) P-C4' energy: -51.901 flat angles C4'-P-C4' energy: -50.280 flat angles P-C4'-P energy: -32.942 tors. eta vs tors. theta energy: -60.926 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: 6, replica: 6 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -659.244790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.244790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.201137 (E_RNA) where: Base-Base interactions energy: -453.163 where: short stacking energy: -196.096 Base-Backbone interact. energy: -1.297 local terms energy: -207.741256 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -39.482 flat angles C4'-P-C4' energy: -50.954 flat angles P-C4'-P energy: -32.167 tors. eta vs tors. theta energy: -55.153 Dist. restrs. and SS energy: 2.956 (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: 26 Temperature: 1.200000 Total energy: -633.893030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.893030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.788971 (E_RNA) where: Base-Base interactions energy: -429.692 where: short stacking energy: -195.117 Base-Backbone interact. energy: -0.588 local terms energy: -205.508950 where: bonds (distance) C4'-P energy: -46.101 bonds (distance) P-C4' energy: -34.519 flat angles C4'-P-C4' energy: -36.814 flat angles P-C4'-P energy: -27.199 tors. eta vs tors. theta energy: -60.876 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: 8, replica: 8 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -619.566799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.566799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.007643 (E_RNA) where: Base-Base interactions energy: -436.648 where: short stacking energy: -176.759 Base-Backbone interact. energy: -0.715 local terms energy: -184.644609 where: bonds (distance) C4'-P energy: -44.486 bonds (distance) P-C4' energy: -37.003 flat angles C4'-P-C4' energy: -39.993 flat angles P-C4'-P energy: -12.131 tors. eta vs tors. theta energy: -51.032 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: 10 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -604.792891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.792891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.980623 (E_RNA) where: Base-Base interactions energy: -400.056 where: short stacking energy: -171.248 Base-Backbone interact. energy: -0.632 local terms energy: -207.292680 where: bonds (distance) C4'-P energy: -41.393 bonds (distance) P-C4' energy: -44.424 flat angles C4'-P-C4' energy: -47.812 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -53.521 Dist. restrs. and SS energy: 3.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -578.988958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.988958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.056006 (E_RNA) where: Base-Base interactions energy: -398.239 where: short stacking energy: -167.137 Base-Backbone interact. energy: -0.679 local terms energy: -181.137818 where: bonds (distance) C4'-P energy: -32.566 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -44.758 flat angles P-C4'-P energy: -29.582 tors. eta vs tors. theta energy: -47.290 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -794.207264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.207264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.271270 (E_RNA) where: Base-Base interactions energy: -551.980 where: short stacking energy: -246.704 Base-Backbone interact. energy: 0.088 local terms energy: -243.379674 where: bonds (distance) C4'-P energy: -39.658 bonds (distance) P-C4' energy: -43.842 flat angles C4'-P-C4' energy: -56.390 flat angles P-C4'-P energy: -26.566 tors. eta vs tors. theta energy: -76.924 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: 7 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -795.756277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.756277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.948578 (E_RNA) where: Base-Base interactions energy: -547.477 where: short stacking energy: -238.917 Base-Backbone interact. energy: -0.865 local terms energy: -249.606618 where: bonds (distance) C4'-P energy: -44.737 bonds (distance) P-C4' energy: -50.728 flat angles C4'-P-C4' energy: -44.903 flat angles P-C4'-P energy: -36.400 tors. eta vs tors. theta energy: -72.838 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: 3, replica: 3 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -774.272728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.272728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.014985 (E_RNA) where: Base-Base interactions energy: -534.879 where: short stacking energy: -219.124 Base-Backbone interact. energy: -0.162 local terms energy: -242.973093 where: bonds (distance) C4'-P energy: -47.659 bonds (distance) P-C4' energy: -46.431 flat angles C4'-P-C4' energy: -43.639 flat angles P-C4'-P energy: -36.612 tors. eta vs tors. theta energy: -68.632 Dist. restrs. and SS energy: 3.742 (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: 1 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -718.798402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.798402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.506723 (E_RNA) where: Base-Base interactions energy: -486.563 where: short stacking energy: -222.277 Base-Backbone interact. energy: 0.480 local terms energy: -233.423513 where: bonds (distance) C4'-P energy: -41.009 bonds (distance) P-C4' energy: -43.362 flat angles C4'-P-C4' energy: -49.799 flat angles P-C4'-P energy: -29.689 tors. eta vs tors. theta energy: -69.564 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -660.064893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.064893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.810508 (E_RNA) where: Base-Base interactions energy: -432.264 where: short stacking energy: -196.942 Base-Backbone interact. energy: -2.503 local terms energy: -226.043142 where: bonds (distance) C4'-P energy: -48.136 bonds (distance) P-C4' energy: -44.237 flat angles C4'-P-C4' energy: -52.789 flat angles P-C4'-P energy: -29.167 tors. eta vs tors. theta energy: -51.714 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: 2 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -655.512500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.512500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.853227 (E_RNA) where: Base-Base interactions energy: -440.686 where: short stacking energy: -189.862 Base-Backbone interact. energy: -0.947 local terms energy: -214.220163 where: bonds (distance) C4'-P energy: -37.620 bonds (distance) P-C4' energy: -44.635 flat angles C4'-P-C4' energy: -44.905 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -61.992 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -645.646772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.646772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.106881 (E_RNA) where: Base-Base interactions energy: -445.695 where: short stacking energy: -179.967 Base-Backbone interact. energy: -1.074 local terms energy: -200.337919 where: bonds (distance) C4'-P energy: -37.186 bonds (distance) P-C4' energy: -43.341 flat angles C4'-P-C4' energy: -41.650 flat angles P-C4'-P energy: -28.898 tors. eta vs tors. theta energy: -49.264 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: 8, replica: 10 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -638.471678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.471678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.900582 (E_RNA) where: Base-Base interactions energy: -428.349 where: short stacking energy: -186.371 Base-Backbone interact. energy: 0.190 local terms energy: -211.741348 where: bonds (distance) C4'-P energy: -48.401 bonds (distance) P-C4' energy: -32.821 flat angles C4'-P-C4' energy: -49.491 flat angles P-C4'-P energy: -27.077 tors. eta vs tors. theta energy: -53.951 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: 9, replica: 8 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -603.581920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.581920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.336107 (E_RNA) where: Base-Base interactions energy: -390.782 where: short stacking energy: -181.313 Base-Backbone interact. energy: -0.589 local terms energy: -212.965270 where: bonds (distance) C4'-P energy: -47.211 bonds (distance) P-C4' energy: -38.623 flat angles C4'-P-C4' energy: -44.739 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -57.635 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: 10, replica: 4 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -578.734563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.734563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.445702 (E_RNA) where: Base-Base interactions energy: -381.502 where: short stacking energy: -163.916 Base-Backbone interact. energy: 5.292 local terms energy: -205.235499 where: bonds (distance) C4'-P energy: -49.139 bonds (distance) P-C4' energy: -44.541 flat angles C4'-P-C4' energy: -45.723 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -40.359 Dist. restrs. and SS energy: 2.711 (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: 7 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -804.354577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.354577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.208527 (E_RNA) where: Base-Base interactions energy: -559.593 where: short stacking energy: -244.584 Base-Backbone interact. energy: 0.977 local terms energy: -247.592303 where: bonds (distance) C4'-P energy: -42.841 bonds (distance) P-C4' energy: -42.422 flat angles C4'-P-C4' energy: -55.984 flat angles P-C4'-P energy: -31.730 tors. eta vs tors. theta energy: -74.615 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: 2, replica: 5 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -754.952316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.952316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.256943 (E_RNA) where: Base-Base interactions energy: -505.680 where: short stacking energy: -215.054 Base-Backbone interact. energy: 2.519 local terms energy: -252.096625 where: bonds (distance) C4'-P energy: -52.293 bonds (distance) P-C4' energy: -36.999 flat angles C4'-P-C4' energy: -55.946 flat angles P-C4'-P energy: -39.699 tors. eta vs tors. theta energy: -67.158 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -763.665597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.665597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.645422 (E_RNA) where: Base-Base interactions energy: -515.933 where: short stacking energy: -222.766 Base-Backbone interact. energy: -1.043 local terms energy: -252.669829 where: bonds (distance) C4'-P energy: -47.159 bonds (distance) P-C4' energy: -49.233 flat angles C4'-P-C4' energy: -55.897 flat angles P-C4'-P energy: -31.309 tors. eta vs tors. theta energy: -69.073 Dist. restrs. and SS energy: 5.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -705.759144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.759144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.700245 (E_RNA) where: Base-Base interactions energy: -477.614 where: short stacking energy: -200.323 Base-Backbone interact. energy: -1.385 local terms energy: -228.700771 where: bonds (distance) C4'-P energy: -41.673 bonds (distance) P-C4' energy: -47.300 flat angles C4'-P-C4' energy: -45.520 flat angles P-C4'-P energy: -32.988 tors. eta vs tors. theta energy: -61.219 Dist. restrs. and SS energy: 1.941 (S_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: 28 Temperature: 1.100000 Total energy: -678.997439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.997439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.337086 (E_RNA) where: Base-Base interactions energy: -465.163 where: short stacking energy: -196.301 Base-Backbone interact. energy: -0.313 local terms energy: -213.861015 where: bonds (distance) C4'-P energy: -41.340 bonds (distance) P-C4' energy: -34.493 flat angles C4'-P-C4' energy: -56.589 flat angles P-C4'-P energy: -28.291 tors. eta vs tors. theta energy: -53.148 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -688.489038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.489038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.522900 (E_RNA) where: Base-Base interactions energy: -461.082 where: short stacking energy: -210.590 Base-Backbone interact. energy: 1.052 local terms energy: -230.493248 where: bonds (distance) C4'-P energy: -39.127 bonds (distance) P-C4' energy: -45.252 flat angles C4'-P-C4' energy: -49.817 flat angles P-C4'-P energy: -33.286 tors. eta vs tors. theta energy: -63.011 Dist. restrs. and SS energy: 2.034 (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: 28 Temperature: 1.200000 Total energy: -671.761980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.761980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.368185 (E_RNA) where: Base-Base interactions energy: -439.866 where: short stacking energy: -184.694 Base-Backbone interact. energy: -1.270 local terms energy: -232.232068 where: bonds (distance) C4'-P energy: -37.280 bonds (distance) P-C4' energy: -43.999 flat angles C4'-P-C4' energy: -50.201 flat angles P-C4'-P energy: -34.222 tors. eta vs tors. theta energy: -66.529 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: 8, replica: 10 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -599.054512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.054512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.625626 (E_RNA) where: Base-Base interactions energy: -389.519 where: short stacking energy: -156.422 Base-Backbone interact. energy: -1.063 local terms energy: -210.043169 where: bonds (distance) C4'-P energy: -44.452 bonds (distance) P-C4' energy: -40.977 flat angles C4'-P-C4' energy: -43.835 flat angles P-C4'-P energy: -33.236 tors. eta vs tors. theta energy: -47.543 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: 9, replica: 4 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -601.868744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.868744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.747580 (E_RNA) where: Base-Base interactions energy: -409.459 where: short stacking energy: -162.905 Base-Backbone interact. energy: -1.130 local terms energy: -192.159200 where: bonds (distance) C4'-P energy: -35.558 bonds (distance) P-C4' energy: -44.243 flat angles C4'-P-C4' energy: -38.165 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -48.240 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -609.895723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.895723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.202649 (E_RNA) where: Base-Base interactions energy: -401.844 where: short stacking energy: -179.813 Base-Backbone interact. energy: -0.824 local terms energy: -209.533992 where: bonds (distance) C4'-P energy: -32.530 bonds (distance) P-C4' energy: -42.599 flat angles C4'-P-C4' energy: -46.032 flat angles P-C4'-P energy: -35.988 tors. eta vs tors. theta energy: -52.384 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: 1, replica: 7 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -815.076554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.076554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.099251 (E_RNA) where: Base-Base interactions energy: -558.397 where: short stacking energy: -228.551 Base-Backbone interact. energy: -0.286 local terms energy: -258.416341 where: bonds (distance) C4'-P energy: -45.619 bonds (distance) P-C4' energy: -52.032 flat angles C4'-P-C4' energy: -53.004 flat angles P-C4'-P energy: -38.100 tors. eta vs tors. theta energy: -69.661 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: 2, replica: 5 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -768.848228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.848228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.227873 (E_RNA) where: Base-Base interactions energy: -509.070 where: short stacking energy: -220.336 Base-Backbone interact. energy: -0.256 local terms energy: -260.901543 where: bonds (distance) C4'-P energy: -44.249 bonds (distance) P-C4' energy: -50.036 flat angles C4'-P-C4' energy: -53.901 flat angles P-C4'-P energy: -41.078 tors. eta vs tors. theta energy: -71.638 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: 3, replica: 3 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -762.565800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.565800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.918718 (E_RNA) where: Base-Base interactions energy: -517.583 where: short stacking energy: -217.423 Base-Backbone interact. energy: 0.911 local terms energy: -249.246774 where: bonds (distance) C4'-P energy: -48.713 bonds (distance) P-C4' energy: -41.505 flat angles C4'-P-C4' energy: -53.294 flat angles P-C4'-P energy: -36.945 tors. eta vs tors. theta energy: -68.790 Dist. restrs. and SS energy: 3.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -684.433701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.433701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.928338 (E_RNA) where: Base-Base interactions energy: -462.938 where: short stacking energy: -188.059 Base-Backbone interact. energy: 0.311 local terms energy: -223.301539 where: bonds (distance) C4'-P energy: -38.285 bonds (distance) P-C4' energy: -44.338 flat angles C4'-P-C4' energy: -47.933 flat angles P-C4'-P energy: -36.461 tors. eta vs tors. theta energy: -56.284 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: 5, replica: 9 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -677.417095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.417095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.217930 (E_RNA) where: Base-Base interactions energy: -461.023 where: short stacking energy: -194.637 Base-Backbone interact. energy: -0.345 local terms energy: -218.850015 where: bonds (distance) C4'-P energy: -38.260 bonds (distance) P-C4' energy: -42.144 flat angles C4'-P-C4' energy: -47.126 flat angles P-C4'-P energy: -34.941 tors. eta vs tors. theta energy: -56.379 Dist. restrs. and SS energy: 2.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -659.071213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.071213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.204606 (E_RNA) where: Base-Base interactions energy: -426.126 where: short stacking energy: -179.582 Base-Backbone interact. energy: 2.019 local terms energy: -236.096970 where: bonds (distance) C4'-P energy: -45.722 bonds (distance) P-C4' energy: -56.575 flat angles C4'-P-C4' energy: -49.904 flat angles P-C4'-P energy: -32.604 tors. eta vs tors. theta energy: -51.292 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: 6 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -647.736781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.736781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.532216 (E_RNA) where: Base-Base interactions energy: -462.169 where: short stacking energy: -196.463 Base-Backbone interact. energy: -1.325 local terms energy: -186.038137 where: bonds (distance) C4'-P energy: -35.187 bonds (distance) P-C4' energy: -37.230 flat angles C4'-P-C4' energy: -41.196 flat angles P-C4'-P energy: -15.764 tors. eta vs tors. theta energy: -56.662 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: 4 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -632.726068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.726068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.332543 (E_RNA) where: Base-Base interactions energy: -415.739 where: short stacking energy: -185.429 Base-Backbone interact. energy: 1.297 local terms energy: -218.890007 where: bonds (distance) C4'-P energy: -29.882 bonds (distance) P-C4' energy: -56.055 flat angles C4'-P-C4' energy: -45.883 flat angles P-C4'-P energy: -35.321 tors. eta vs tors. theta energy: -51.749 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: 9, replica: 10 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -585.474587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.474587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.914151 (E_RNA) where: Base-Base interactions energy: -379.364 where: short stacking energy: -159.972 Base-Backbone interact. energy: -0.833 local terms energy: -206.717149 where: bonds (distance) C4'-P energy: -43.753 bonds (distance) P-C4' energy: -42.452 flat angles C4'-P-C4' energy: -48.274 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: -46.793 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: 8 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -583.436509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.436509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.477742 (E_RNA) where: Base-Base interactions energy: -400.088 where: short stacking energy: -173.689 Base-Backbone interact. energy: -1.905 local terms energy: -183.484999 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -45.279 flat angles C4'-P-C4' energy: -46.296 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: -46.529 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: 1, replica: 7 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -805.144112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.144112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.228977 (E_RNA) where: Base-Base interactions energy: -555.867 where: short stacking energy: -235.136 Base-Backbone interact. energy: -1.418 local terms energy: -249.944205 where: bonds (distance) C4'-P energy: -42.953 bonds (distance) P-C4' energy: -46.148 flat angles C4'-P-C4' energy: -51.751 flat angles P-C4'-P energy: -33.978 tors. eta vs tors. theta energy: -75.115 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: 2, replica: 5 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -766.923218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.923218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.320742 (E_RNA) where: Base-Base interactions energy: -522.589 where: short stacking energy: -235.990 Base-Backbone interact. energy: 2.989 local terms energy: -247.720782 where: bonds (distance) C4'-P energy: -41.544 bonds (distance) P-C4' energy: -44.606 flat angles C4'-P-C4' energy: -48.910 flat angles P-C4'-P energy: -37.932 tors. eta vs tors. theta energy: -74.729 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: 3, replica: 3 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -759.057236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.057236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.278926 (E_RNA) where: Base-Base interactions energy: -536.401 where: short stacking energy: -203.213 Base-Backbone interact. energy: -1.166 local terms energy: -222.712354 where: bonds (distance) C4'-P energy: -50.259 bonds (distance) P-C4' energy: -36.936 flat angles C4'-P-C4' energy: -39.298 flat angles P-C4'-P energy: -31.521 tors. eta vs tors. theta energy: -64.699 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: 4, replica: 1 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -705.800507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.800507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.883743 (E_RNA) where: Base-Base interactions energy: -479.403 where: short stacking energy: -206.775 Base-Backbone interact. energy: -0.300 local terms energy: -228.180825 where: bonds (distance) C4'-P energy: -36.965 bonds (distance) P-C4' energy: -41.478 flat angles C4'-P-C4' energy: -52.954 flat angles P-C4'-P energy: -35.344 tors. eta vs tors. theta energy: -61.439 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: 5, replica: 2 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -652.522122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.522122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.043830 (E_RNA) where: Base-Base interactions energy: -456.183 where: short stacking energy: -201.028 Base-Backbone interact. energy: -0.549 local terms energy: -197.312454 where: bonds (distance) C4'-P energy: -39.185 bonds (distance) P-C4' energy: -43.552 flat angles C4'-P-C4' energy: -43.818 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -51.085 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: 6, replica: 9 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -647.194837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.194837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.813687 (E_RNA) where: Base-Base interactions energy: -435.949 where: short stacking energy: -202.769 Base-Backbone interact. energy: 0.077 local terms energy: -211.942200 where: bonds (distance) C4'-P energy: -33.331 bonds (distance) P-C4' energy: -47.145 flat angles C4'-P-C4' energy: -46.214 flat angles P-C4'-P energy: -25.550 tors. eta vs tors. theta energy: -59.703 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: 7, replica: 6 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -623.420416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.420416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.829690 (E_RNA) where: Base-Base interactions energy: -432.245 where: short stacking energy: -176.769 Base-Backbone interact. energy: -1.531 local terms energy: -191.053772 where: bonds (distance) C4'-P energy: -45.412 bonds (distance) P-C4' energy: -40.081 flat angles C4'-P-C4' energy: -38.480 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -49.020 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: 4 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -623.121674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.121674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.000705 (E_RNA) where: Base-Base interactions energy: -423.502 where: short stacking energy: -184.766 Base-Backbone interact. energy: 0.862 local terms energy: -201.359754 where: bonds (distance) C4'-P energy: -29.283 bonds (distance) P-C4' energy: -40.547 flat angles C4'-P-C4' energy: -42.800 flat angles P-C4'-P energy: -32.034 tors. eta vs tors. theta energy: -56.695 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -577.860670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.860670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.891549 (E_RNA) where: Base-Base interactions energy: -397.952 where: short stacking energy: -167.624 Base-Backbone interact. energy: -0.281 local terms energy: -181.657757 where: bonds (distance) C4'-P energy: -43.438 bonds (distance) P-C4' energy: -32.705 flat angles C4'-P-C4' energy: -49.115 flat angles P-C4'-P energy: -12.494 tors. eta vs tors. theta energy: -43.906 Dist. restrs. and SS energy: 2.031 (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: 30 Temperature: 1.350000 Total energy: -572.590970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.590970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.912987 (E_RNA) where: Base-Base interactions energy: -392.425 where: short stacking energy: -168.091 Base-Backbone interact. energy: 1.047 local terms energy: -182.535535 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -34.540 flat angles C4'-P-C4' energy: -43.302 flat angles P-C4'-P energy: -31.708 tors. eta vs tors. theta energy: -47.049 Dist. restrs. and SS energy: 1.322 (S_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: 31 Temperature: 0.900000 Total energy: -817.545717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.545717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.433304 (E_RNA) where: Base-Base interactions energy: -543.021 where: short stacking energy: -241.164 Base-Backbone interact. energy: -0.173 local terms energy: -275.239795 where: bonds (distance) C4'-P energy: -51.082 bonds (distance) P-C4' energy: -47.354 flat angles C4'-P-C4' energy: -58.137 flat angles P-C4'-P energy: -40.531 tors. eta vs tors. theta energy: -78.135 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: 2, replica: 3 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -752.695454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.695454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.489107 (E_RNA) where: Base-Base interactions energy: -512.653 where: short stacking energy: -204.948 Base-Backbone interact. energy: -0.821 local terms energy: -240.015173 where: bonds (distance) C4'-P energy: -50.863 bonds (distance) P-C4' energy: -48.960 flat angles C4'-P-C4' energy: -52.284 flat angles P-C4'-P energy: -31.315 tors. eta vs tors. theta energy: -56.594 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: 3, replica: 5 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -724.671367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.671367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.834222 (E_RNA) where: Base-Base interactions energy: -490.757 where: short stacking energy: -227.838 Base-Backbone interact. energy: -2.578 local terms energy: -233.499904 where: bonds (distance) C4'-P energy: -35.350 bonds (distance) P-C4' energy: -42.155 flat angles C4'-P-C4' energy: -53.527 flat angles P-C4'-P energy: -37.220 tors. eta vs tors. theta energy: -65.248 Dist. restrs. and SS energy: 2.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -702.237123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.237123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.973158 (E_RNA) where: Base-Base interactions energy: -466.666 where: short stacking energy: -208.186 Base-Backbone interact. energy: -0.623 local terms energy: -236.684152 where: bonds (distance) C4'-P energy: -41.352 bonds (distance) P-C4' energy: -45.533 flat angles C4'-P-C4' energy: -49.171 flat angles P-C4'-P energy: -36.843 tors. eta vs tors. theta energy: -63.785 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: 2 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -667.453498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.453498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.130125 (E_RNA) where: Base-Base interactions energy: -443.990 where: short stacking energy: -201.507 Base-Backbone interact. energy: -0.597 local terms energy: -223.543041 where: bonds (distance) C4'-P energy: -46.384 bonds (distance) P-C4' energy: -40.142 flat angles C4'-P-C4' energy: -49.632 flat angles P-C4'-P energy: -28.488 tors. eta vs tors. theta energy: -58.897 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: 6, replica: 6 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -638.611118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.611118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.906214 (E_RNA) where: Base-Base interactions energy: -416.215 where: short stacking energy: -187.306 Base-Backbone interact. energy: 0.487 local terms energy: -224.178279 where: bonds (distance) C4'-P energy: -40.904 bonds (distance) P-C4' energy: -38.994 flat angles C4'-P-C4' energy: -48.126 flat angles P-C4'-P energy: -34.434 tors. eta vs tors. theta energy: -61.720 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: 7, replica: 9 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -658.162633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.162633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.518528 (E_RNA) where: Base-Base interactions energy: -455.015 where: short stacking energy: -194.152 Base-Backbone interact. energy: -0.408 local terms energy: -205.095068 where: bonds (distance) C4'-P energy: -41.462 bonds (distance) P-C4' energy: -40.872 flat angles C4'-P-C4' energy: -36.469 flat angles P-C4'-P energy: -32.514 tors. eta vs tors. theta energy: -53.778 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: 8, replica: 4 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -622.919360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.919360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.856813 (E_RNA) where: Base-Base interactions energy: -414.511 where: short stacking energy: -175.611 Base-Backbone interact. energy: -1.472 local terms energy: -207.873352 where: bonds (distance) C4'-P energy: -37.073 bonds (distance) P-C4' energy: -44.202 flat angles C4'-P-C4' energy: -44.830 flat angles P-C4'-P energy: -30.019 tors. eta vs tors. theta energy: -51.750 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: 9, replica: 10 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -582.941137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.941137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.945554 (E_RNA) where: Base-Base interactions energy: -397.681 where: short stacking energy: -163.241 Base-Backbone interact. energy: -1.018 local terms energy: -186.246846 where: bonds (distance) C4'-P energy: -41.376 bonds (distance) P-C4' energy: -33.782 flat angles C4'-P-C4' energy: -41.226 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -46.308 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: 10, replica: 8 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -589.989782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.989782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.698337 (E_RNA) where: Base-Base interactions energy: -400.523 where: short stacking energy: -168.056 Base-Backbone interact. energy: 0.066 local terms energy: -190.241610 where: bonds (distance) C4'-P energy: -28.009 bonds (distance) P-C4' energy: -36.699 flat angles C4'-P-C4' energy: -50.007 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -51.649 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -832.859893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.859893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.222128 (E_RNA) where: Base-Base interactions energy: -563.758 where: short stacking energy: -252.313 Base-Backbone interact. energy: -1.213 local terms energy: -268.250469 where: bonds (distance) C4'-P energy: -44.200 bonds (distance) P-C4' energy: -49.423 flat angles C4'-P-C4' energy: -51.549 flat angles P-C4'-P energy: -40.684 tors. eta vs tors. theta energy: -82.394 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -767.496065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.496065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.884577 (E_RNA) where: Base-Base interactions energy: -538.643 where: short stacking energy: -206.717 Base-Backbone interact. energy: 0.073 local terms energy: -229.314113 where: bonds (distance) C4'-P energy: -52.405 bonds (distance) P-C4' energy: -39.760 flat angles C4'-P-C4' energy: -47.071 flat angles P-C4'-P energy: -29.576 tors. eta vs tors. theta energy: -60.502 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: 3, replica: 5 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -738.382866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.382866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.578714 (E_RNA) where: Base-Base interactions energy: -493.683 where: short stacking energy: -228.791 Base-Backbone interact. energy: -0.489 local terms energy: -244.406063 where: bonds (distance) C4'-P energy: -42.651 bonds (distance) P-C4' energy: -51.404 flat angles C4'-P-C4' energy: -48.068 flat angles P-C4'-P energy: -27.298 tors. eta vs tors. theta energy: -74.985 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -702.100022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.100022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.794535 (E_RNA) where: Base-Base interactions energy: -444.537 where: short stacking energy: -206.140 Base-Backbone interact. energy: -1.057 local terms energy: -258.201164 where: bonds (distance) C4'-P energy: -47.083 bonds (distance) P-C4' energy: -51.256 flat angles C4'-P-C4' energy: -56.013 flat angles P-C4'-P energy: -37.611 tors. eta vs tors. theta energy: -66.238 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: 5, replica: 2 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -677.740939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.740939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.564657 (E_RNA) where: Base-Base interactions energy: -445.229 where: short stacking energy: -195.075 Base-Backbone interact. energy: 0.630 local terms energy: -233.966042 where: bonds (distance) C4'-P energy: -44.920 bonds (distance) P-C4' energy: -47.720 flat angles C4'-P-C4' energy: -50.677 flat angles P-C4'-P energy: -32.467 tors. eta vs tors. theta energy: -58.182 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -644.077934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.077934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.602090 (E_RNA) where: Base-Base interactions energy: -428.029 where: short stacking energy: -199.169 Base-Backbone interact. energy: -0.148 local terms energy: -216.425165 where: bonds (distance) C4'-P energy: -40.842 bonds (distance) P-C4' energy: -43.671 flat angles C4'-P-C4' energy: -49.835 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -59.153 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: 7, replica: 4 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -618.537238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.537238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.023861 (E_RNA) where: Base-Base interactions energy: -410.147 where: short stacking energy: -172.332 Base-Backbone interact. energy: -0.897 local terms energy: -207.979914 where: bonds (distance) C4'-P energy: -40.397 bonds (distance) P-C4' energy: -42.451 flat angles C4'-P-C4' energy: -45.161 flat angles P-C4'-P energy: -31.725 tors. eta vs tors. theta energy: -48.246 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -599.387230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.387230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.229515 (E_RNA) where: Base-Base interactions energy: -413.013 where: short stacking energy: -170.189 Base-Backbone interact. energy: -0.354 local terms energy: -186.862602 where: bonds (distance) C4'-P energy: -37.398 bonds (distance) P-C4' energy: -41.979 flat angles C4'-P-C4' energy: -36.479 flat angles P-C4'-P energy: -28.513 tors. eta vs tors. theta energy: -42.494 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -609.632392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.632392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.648459 (E_RNA) where: Base-Base interactions energy: -405.918 where: short stacking energy: -176.715 Base-Backbone interact. energy: -0.489 local terms energy: -205.241664 where: bonds (distance) C4'-P energy: -34.859 bonds (distance) P-C4' energy: -36.739 flat angles C4'-P-C4' energy: -49.652 flat angles P-C4'-P energy: -34.184 tors. eta vs tors. theta energy: -49.807 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: 10, replica: 10 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -560.896623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.896623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.661107 (E_RNA) where: Base-Base interactions energy: -394.809 where: short stacking energy: -174.583 Base-Backbone interact. energy: 1.180 local terms energy: -169.032374 where: bonds (distance) C4'-P energy: -37.686 bonds (distance) P-C4' energy: -25.651 flat angles C4'-P-C4' energy: -42.333 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -43.478 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: 1, replica: 7 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -817.543382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.543382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.822304 (E_RNA) where: Base-Base interactions energy: -562.946 where: short stacking energy: -234.432 Base-Backbone interact. energy: -0.711 local terms energy: -254.164937 where: bonds (distance) C4'-P energy: -47.104 bonds (distance) P-C4' energy: -40.739 flat angles C4'-P-C4' energy: -55.508 flat angles P-C4'-P energy: -37.782 tors. eta vs tors. theta energy: -73.031 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -747.399239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.399239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.721122 (E_RNA) where: Base-Base interactions energy: -513.129 where: short stacking energy: -221.985 Base-Backbone interact. energy: -0.271 local terms energy: -234.320889 where: bonds (distance) C4'-P energy: -47.247 bonds (distance) P-C4' energy: -39.442 flat angles C4'-P-C4' energy: -52.193 flat angles P-C4'-P energy: -32.060 tors. eta vs tors. theta energy: -63.378 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: 3, replica: 3 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -761.879236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.879236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.886724 (E_RNA) where: Base-Base interactions energy: -513.819 where: short stacking energy: -206.702 Base-Backbone interact. energy: 0.109 local terms energy: -249.177022 where: bonds (distance) C4'-P energy: -44.619 bonds (distance) P-C4' energy: -56.899 flat angles C4'-P-C4' energy: -55.212 flat angles P-C4'-P energy: -28.061 tors. eta vs tors. theta energy: -64.386 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: 4, replica: 2 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -690.331197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.331197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.088862 (E_RNA) where: Base-Base interactions energy: -444.463 where: short stacking energy: -197.263 Base-Backbone interact. energy: -0.055 local terms energy: -246.570654 where: bonds (distance) C4'-P energy: -54.507 bonds (distance) P-C4' energy: -47.406 flat angles C4'-P-C4' energy: -42.923 flat angles P-C4'-P energy: -33.819 tors. eta vs tors. theta energy: -67.916 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -688.320278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.320278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.082456 (E_RNA) where: Base-Base interactions energy: -455.629 where: short stacking energy: -204.538 Base-Backbone interact. energy: -0.189 local terms energy: -234.264015 where: bonds (distance) C4'-P energy: -48.257 bonds (distance) P-C4' energy: -42.292 flat angles C4'-P-C4' energy: -46.892 flat angles P-C4'-P energy: -32.427 tors. eta vs tors. theta energy: -64.396 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: 6, replica: 4 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -659.242969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.242969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.050452 (E_RNA) where: Base-Base interactions energy: -436.904 where: short stacking energy: -202.297 Base-Backbone interact. energy: 0.387 local terms energy: -224.533201 where: bonds (distance) C4'-P energy: -42.070 bonds (distance) P-C4' energy: -47.486 flat angles C4'-P-C4' energy: -45.601 flat angles P-C4'-P energy: -29.333 tors. eta vs tors. theta energy: -60.043 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: 33 Temperature: 1.200000 Total energy: -619.145794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.145794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.375484 (E_RNA) where: Base-Base interactions energy: -402.153 where: short stacking energy: -164.030 Base-Backbone interact. energy: -0.608 local terms energy: -217.614703 where: bonds (distance) C4'-P energy: -45.770 bonds (distance) P-C4' energy: -50.012 flat angles C4'-P-C4' energy: -48.304 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -53.553 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: 8 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -619.508883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.508883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.174650 (E_RNA) where: Base-Base interactions energy: -417.274 where: short stacking energy: -187.506 Base-Backbone interact. energy: -0.501 local terms energy: -203.399629 where: bonds (distance) C4'-P energy: -40.590 bonds (distance) P-C4' energy: -45.041 flat angles C4'-P-C4' energy: -42.131 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -51.018 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: 9, replica: 9 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -595.462980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.462980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.470229 (E_RNA) where: Base-Base interactions energy: -389.286 where: short stacking energy: -165.581 Base-Backbone interact. energy: -0.252 local terms energy: -206.932566 where: bonds (distance) C4'-P energy: -45.178 bonds (distance) P-C4' energy: -38.980 flat angles C4'-P-C4' energy: -37.597 flat angles P-C4'-P energy: -28.101 tors. eta vs tors. theta energy: -57.077 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: 10, replica: 10 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -561.442366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.442366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.483827 (E_RNA) where: Base-Base interactions energy: -381.109 where: short stacking energy: -168.591 Base-Backbone interact. energy: 0.955 local terms energy: -183.330249 where: bonds (distance) C4'-P energy: -34.602 bonds (distance) P-C4' energy: -41.133 flat angles C4'-P-C4' energy: -38.284 flat angles P-C4'-P energy: -26.639 tors. eta vs tors. theta energy: -42.673 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: 1, replica: 7 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -823.039314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.039314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.358516 (E_RNA) where: Base-Base interactions energy: -554.818 where: short stacking energy: -235.060 Base-Backbone interact. energy: -1.308 local terms energy: -267.232356 where: bonds (distance) C4'-P energy: -52.028 bonds (distance) P-C4' energy: -46.206 flat angles C4'-P-C4' energy: -57.358 flat angles P-C4'-P energy: -37.788 tors. eta vs tors. theta energy: -73.852 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: 2, replica: 5 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -751.790089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.790089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.055998 (E_RNA) where: Base-Base interactions energy: -501.457 where: short stacking energy: -212.930 Base-Backbone interact. energy: -0.714 local terms energy: -250.884290 where: bonds (distance) C4'-P energy: -52.056 bonds (distance) P-C4' energy: -46.229 flat angles C4'-P-C4' energy: -48.823 flat angles P-C4'-P energy: -36.185 tors. eta vs tors. theta energy: -67.591 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: 3, replica: 3 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -765.236536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.236536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.008081 (E_RNA) where: Base-Base interactions energy: -529.163 where: short stacking energy: -212.225 Base-Backbone interact. energy: 0.012 local terms energy: -237.856893 where: bonds (distance) C4'-P energy: -49.523 bonds (distance) P-C4' energy: -36.126 flat angles C4'-P-C4' energy: -44.960 flat angles P-C4'-P energy: -34.405 tors. eta vs tors. theta energy: -72.844 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: 4, replica: 2 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -696.186868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.186868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.411348 (E_RNA) where: Base-Base interactions energy: -474.731 where: short stacking energy: -218.221 Base-Backbone interact. energy: -0.831 local terms energy: -222.849658 where: bonds (distance) C4'-P energy: -35.858 bonds (distance) P-C4' energy: -50.296 flat angles C4'-P-C4' energy: -45.377 flat angles P-C4'-P energy: -31.706 tors. eta vs tors. theta energy: -59.613 Dist. restrs. and SS energy: 2.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -676.006075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.006075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.373901 (E_RNA) where: Base-Base interactions energy: -449.711 where: short stacking energy: -210.583 Base-Backbone interact. energy: 0.303 local terms energy: -228.965921 where: bonds (distance) C4'-P energy: -39.626 bonds (distance) P-C4' energy: -38.441 flat angles C4'-P-C4' energy: -51.149 flat angles P-C4'-P energy: -36.801 tors. eta vs tors. theta energy: -62.948 Dist. restrs. and SS energy: 2.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -652.931100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.931100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.888742 (E_RNA) where: Base-Base interactions energy: -441.566 where: short stacking energy: -186.105 Base-Backbone interact. energy: 0.527 local terms energy: -213.849497 where: bonds (distance) C4'-P energy: -45.514 bonds (distance) P-C4' energy: -39.684 flat angles C4'-P-C4' energy: -43.421 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -59.518 Dist. restrs. and SS energy: 1.958 (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: 8 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -630.676418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.676418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.845208 (E_RNA) where: Base-Base interactions energy: -418.513 where: short stacking energy: -186.786 Base-Backbone interact. energy: -0.960 local terms energy: -213.371890 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -46.893 flat angles C4'-P-C4' energy: -44.561 flat angles P-C4'-P energy: -29.227 tors. eta vs tors. theta energy: -53.402 Dist. restrs. and SS energy: 2.169 (S_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: 34 Temperature: 1.250000 Total energy: -607.594256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.594256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.159229 (E_RNA) where: Base-Base interactions energy: -404.400 where: short stacking energy: -170.932 Base-Backbone interact. energy: 0.869 local terms energy: -205.628790 where: bonds (distance) C4'-P energy: -32.378 bonds (distance) P-C4' energy: -42.808 flat angles C4'-P-C4' energy: -51.427 flat angles P-C4'-P energy: -28.734 tors. eta vs tors. theta energy: -50.282 Dist. restrs. and SS energy: 1.565 (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: 10 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -577.774930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.774930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.655607 (E_RNA) where: Base-Base interactions energy: -380.871 where: short stacking energy: -160.853 Base-Backbone interact. energy: -1.385 local terms energy: -197.399244 where: bonds (distance) C4'-P energy: -46.069 bonds (distance) P-C4' energy: -42.620 flat angles C4'-P-C4' energy: -37.557 flat angles P-C4'-P energy: -28.686 tors. eta vs tors. theta energy: -42.467 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: 9 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -589.859941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.859941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.067710 (E_RNA) where: Base-Base interactions energy: -385.375 where: short stacking energy: -158.524 Base-Backbone interact. energy: -0.654 local terms energy: -206.038461 where: bonds (distance) C4'-P energy: -41.190 bonds (distance) P-C4' energy: -40.214 flat angles C4'-P-C4' energy: -45.808 flat angles P-C4'-P energy: -27.133 tors. eta vs tors. theta energy: -51.694 Dist. restrs. and SS energy: 2.208 (S_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: 35 Temperature: 0.900000 Total energy: -814.239969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.239969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.155878 (E_RNA) where: Base-Base interactions energy: -547.643 where: short stacking energy: -238.897 Base-Backbone interact. energy: -0.641 local terms energy: -266.872028 where: bonds (distance) C4'-P energy: -47.082 bonds (distance) P-C4' energy: -51.588 flat angles C4'-P-C4' energy: -54.361 flat angles P-C4'-P energy: -36.505 tors. eta vs tors. theta energy: -77.336 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: 5 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -754.871133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.871133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.054202 (E_RNA) where: Base-Base interactions energy: -513.417 where: short stacking energy: -219.372 Base-Backbone interact. energy: -0.522 local terms energy: -243.115480 where: bonds (distance) C4'-P energy: -47.598 bonds (distance) P-C4' energy: -47.906 flat angles C4'-P-C4' energy: -47.776 flat angles P-C4'-P energy: -36.581 tors. eta vs tors. theta energy: -63.255 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: 3, replica: 3 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -750.975286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.975286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.967238 (E_RNA) where: Base-Base interactions energy: -511.301 where: short stacking energy: -209.210 Base-Backbone interact. energy: -0.429 local terms energy: -242.237010 where: bonds (distance) C4'-P energy: -46.433 bonds (distance) P-C4' energy: -47.029 flat angles C4'-P-C4' energy: -50.402 flat angles P-C4'-P energy: -31.426 tors. eta vs tors. theta energy: -66.947 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: 4, replica: 2 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -699.565338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.565338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.959502 (E_RNA) where: Base-Base interactions energy: -476.626 where: short stacking energy: -211.878 Base-Backbone interact. energy: -0.188 local terms energy: -223.144933 where: bonds (distance) C4'-P energy: -38.738 bonds (distance) P-C4' energy: -43.993 flat angles C4'-P-C4' energy: -44.643 flat angles P-C4'-P energy: -33.749 tors. eta vs tors. theta energy: -62.022 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: 5, replica: 1 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -681.405039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.405039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.707693 (E_RNA) where: Base-Base interactions energy: -458.378 where: short stacking energy: -202.724 Base-Backbone interact. energy: -0.926 local terms energy: -222.403931 where: bonds (distance) C4'-P energy: -41.051 bonds (distance) P-C4' energy: -45.022 flat angles C4'-P-C4' energy: -47.437 flat angles P-C4'-P energy: -32.335 tors. eta vs tors. theta energy: -56.559 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -708.849402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.849402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.048906 (E_RNA) where: Base-Base interactions energy: -486.016 where: short stacking energy: -207.225 Base-Backbone interact. energy: -0.606 local terms energy: -223.427150 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -40.752 flat angles C4'-P-C4' energy: -50.438 flat angles P-C4'-P energy: -39.602 tors. eta vs tors. theta energy: -69.382 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: 35 Temperature: 1.200000 Total energy: -658.604918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.604918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.686635 (E_RNA) where: Base-Base interactions energy: -436.415 where: short stacking energy: -197.909 Base-Backbone interact. energy: -0.747 local terms energy: -222.524227 where: bonds (distance) C4'-P energy: -37.849 bonds (distance) P-C4' energy: -53.206 flat angles C4'-P-C4' energy: -51.565 flat angles P-C4'-P energy: -31.186 tors. eta vs tors. theta energy: -48.717 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: 6 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -608.668650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.668650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.441655 (E_RNA) where: Base-Base interactions energy: -399.844 where: short stacking energy: -161.742 Base-Backbone interact. energy: -0.030 local terms energy: -210.567171 where: bonds (distance) C4'-P energy: -43.198 bonds (distance) P-C4' energy: -42.488 flat angles C4'-P-C4' energy: -39.442 flat angles P-C4'-P energy: -32.844 tors. eta vs tors. theta energy: -52.595 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: 9, replica: 10 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -604.889825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.889825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.791914 (E_RNA) where: Base-Base interactions energy: -424.517 where: short stacking energy: -166.915 Base-Backbone interact. energy: 2.510 local terms energy: -184.784850 where: bonds (distance) C4'-P energy: -35.558 bonds (distance) P-C4' energy: -48.976 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -45.710 Dist. restrs. and SS energy: 1.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -600.664672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.664672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.681497 (E_RNA) where: Base-Base interactions energy: -391.977 where: short stacking energy: -164.770 Base-Backbone interact. energy: -1.932 local terms energy: -208.771927 where: bonds (distance) C4'-P energy: -44.873 bonds (distance) P-C4' energy: -36.795 flat angles C4'-P-C4' energy: -51.854 flat angles P-C4'-P energy: -30.648 tors. eta vs tors. theta energy: -44.602 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: 1, replica: 7 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -824.552272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.552272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.493050 (E_RNA) where: Base-Base interactions energy: -563.733 where: short stacking energy: -242.558 Base-Backbone interact. energy: -0.699 local terms energy: -261.061020 where: bonds (distance) C4'-P energy: -43.616 bonds (distance) P-C4' energy: -45.858 flat angles C4'-P-C4' energy: -55.632 flat angles P-C4'-P energy: -38.659 tors. eta vs tors. theta energy: -77.296 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: 2, replica: 5 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -764.327708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.327708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.407733 (E_RNA) where: Base-Base interactions energy: -520.150 where: short stacking energy: -233.640 Base-Backbone interact. energy: -0.368 local terms energy: -245.888967 where: bonds (distance) C4'-P energy: -43.276 bonds (distance) P-C4' energy: -46.665 flat angles C4'-P-C4' energy: -49.096 flat angles P-C4'-P energy: -33.163 tors. eta vs tors. theta energy: -73.689 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: 36 Temperature: 1.000000 Total energy: -724.501953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.501953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.019688 (E_RNA) where: Base-Base interactions energy: -494.380 where: short stacking energy: -213.774 Base-Backbone interact. energy: -1.588 local terms energy: -230.052141 where: bonds (distance) C4'-P energy: -42.594 bonds (distance) P-C4' energy: -32.362 flat angles C4'-P-C4' energy: -57.682 flat angles P-C4'-P energy: -32.687 tors. eta vs tors. theta energy: -64.727 Dist. restrs. and SS energy: 1.518 (S_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: 36 Temperature: 1.050000 Total energy: -692.332373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.332373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.404377 (E_RNA) where: Base-Base interactions energy: -465.376 where: short stacking energy: -216.712 Base-Backbone interact. energy: -0.659 local terms energy: -227.369315 where: bonds (distance) C4'-P energy: -44.942 bonds (distance) P-C4' energy: -43.245 flat angles C4'-P-C4' energy: -46.215 flat angles P-C4'-P energy: -29.701 tors. eta vs tors. theta energy: -63.266 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: 5, replica: 4 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -688.920079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.920079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.496436 (E_RNA) where: Base-Base interactions energy: -452.043 where: short stacking energy: -195.367 Base-Backbone interact. energy: -1.601 local terms energy: -236.851761 where: bonds (distance) C4'-P energy: -47.890 bonds (distance) P-C4' energy: -47.621 flat angles C4'-P-C4' energy: -51.225 flat angles P-C4'-P energy: -29.002 tors. eta vs tors. theta energy: -61.113 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: 6, replica: 1 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -684.950986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.950986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.844641 (E_RNA) where: Base-Base interactions energy: -464.154 where: short stacking energy: -191.568 Base-Backbone interact. energy: -1.769 local terms energy: -219.921653 where: bonds (distance) C4'-P energy: -37.379 bonds (distance) P-C4' energy: -51.100 flat angles C4'-P-C4' energy: -45.233 flat angles P-C4'-P energy: -27.871 tors. eta vs tors. theta energy: -58.340 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: 7, replica: 8 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -666.876876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.876876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.334859 (E_RNA) where: Base-Base interactions energy: -433.834 where: short stacking energy: -193.790 Base-Backbone interact. energy: -0.498 local terms energy: -235.002707 where: bonds (distance) C4'-P energy: -42.847 bonds (distance) P-C4' energy: -42.336 flat angles C4'-P-C4' energy: -42.898 flat angles P-C4'-P energy: -41.843 tors. eta vs tors. theta energy: -65.079 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: 8, replica: 6 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -619.727785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.727785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.637584 (E_RNA) where: Base-Base interactions energy: -411.877 where: short stacking energy: -170.447 Base-Backbone interact. energy: -1.924 local terms energy: -206.835853 where: bonds (distance) C4'-P energy: -39.748 bonds (distance) P-C4' energy: -48.616 flat angles C4'-P-C4' energy: -48.551 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -46.446 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -600.541603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.541603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.697039 (E_RNA) where: Base-Base interactions energy: -399.269 where: short stacking energy: -170.833 Base-Backbone interact. energy: 1.484 local terms energy: -202.912195 where: bonds (distance) C4'-P energy: -42.953 bonds (distance) P-C4' energy: -35.034 flat angles C4'-P-C4' energy: -43.011 flat angles P-C4'-P energy: -29.695 tors. eta vs tors. theta energy: -52.219 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -569.888529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.888529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.360039 (E_RNA) where: Base-Base interactions energy: -372.553 where: short stacking energy: -167.884 Base-Backbone interact. energy: -1.389 local terms energy: -197.418651 where: bonds (distance) C4'-P energy: -33.935 bonds (distance) P-C4' energy: -39.558 flat angles C4'-P-C4' energy: -47.200 flat angles P-C4'-P energy: -32.799 tors. eta vs tors. theta energy: -43.926 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: 1, replica: 7 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -817.290311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.290311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.355146 (E_RNA) where: Base-Base interactions energy: -553.263 where: short stacking energy: -237.008 Base-Backbone interact. energy: -0.420 local terms energy: -265.671581 where: bonds (distance) C4'-P energy: -50.183 bonds (distance) P-C4' energy: -50.702 flat angles C4'-P-C4' energy: -54.979 flat angles P-C4'-P energy: -33.775 tors. eta vs tors. theta energy: -76.034 Dist. restrs. and SS energy: 2.065 (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: 3 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -785.915361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.915361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.882244 (E_RNA) where: Base-Base interactions energy: -537.390 where: short stacking energy: -209.788 Base-Backbone interact. energy: -0.384 local terms energy: -251.108188 where: bonds (distance) C4'-P energy: -45.141 bonds (distance) P-C4' energy: -51.084 flat angles C4'-P-C4' energy: -53.173 flat angles P-C4'-P energy: -35.735 tors. eta vs tors. theta energy: -65.975 Dist. restrs. and SS energy: 2.967 (S_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: 37 Temperature: 1.000000 Total energy: -760.511350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.511350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.030357 (E_RNA) where: Base-Base interactions energy: -526.150 where: short stacking energy: -228.050 Base-Backbone interact. energy: -0.898 local terms energy: -234.982474 where: bonds (distance) C4'-P energy: -39.282 bonds (distance) P-C4' energy: -43.687 flat angles C4'-P-C4' energy: -48.424 flat angles P-C4'-P energy: -43.742 tors. eta vs tors. theta energy: -59.847 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: 2 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -706.952137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.952137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.318512 (E_RNA) where: Base-Base interactions energy: -473.406 where: short stacking energy: -219.502 Base-Backbone interact. energy: -1.116 local terms energy: -232.797333 where: bonds (distance) C4'-P energy: -37.759 bonds (distance) P-C4' energy: -41.462 flat angles C4'-P-C4' energy: -51.518 flat angles P-C4'-P energy: -32.298 tors. eta vs tors. theta energy: -69.761 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -664.623117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.623117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.319582 (E_RNA) where: Base-Base interactions energy: -452.586 where: short stacking energy: -185.163 Base-Backbone interact. energy: 0.799 local terms energy: -213.532016 where: bonds (distance) C4'-P energy: -41.700 bonds (distance) P-C4' energy: -50.516 flat angles C4'-P-C4' energy: -45.902 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -56.957 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: 6, replica: 1 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -661.842421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.842421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.062160 (E_RNA) where: Base-Base interactions energy: -437.279 where: short stacking energy: -195.245 Base-Backbone interact. energy: -0.289 local terms energy: -226.495014 where: bonds (distance) C4'-P energy: -43.921 bonds (distance) P-C4' energy: -44.282 flat angles C4'-P-C4' energy: -41.962 flat angles P-C4'-P energy: -32.220 tors. eta vs tors. theta energy: -64.109 Dist. restrs. and SS energy: 2.220 (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: 8 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -650.750835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.750835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.926123 (E_RNA) where: Base-Base interactions energy: -446.898 where: short stacking energy: -192.089 Base-Backbone interact. energy: 1.627 local terms energy: -207.654808 where: bonds (distance) C4'-P energy: -40.168 bonds (distance) P-C4' energy: -36.713 flat angles C4'-P-C4' energy: -34.955 flat angles P-C4'-P energy: -42.214 tors. eta vs tors. theta energy: -53.605 Dist. restrs. and SS energy: 2.175 (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: 9 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -606.212948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.212948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.581826 (E_RNA) where: Base-Base interactions energy: -401.912 where: short stacking energy: -171.415 Base-Backbone interact. energy: -0.216 local terms energy: -204.453866 where: bonds (distance) C4'-P energy: -44.385 bonds (distance) P-C4' energy: -36.565 flat angles C4'-P-C4' energy: -46.136 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -53.330 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -606.496119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.496119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.994386 (E_RNA) where: Base-Base interactions energy: -404.697 where: short stacking energy: -169.762 Base-Backbone interact. energy: 0.134 local terms energy: -203.430995 where: bonds (distance) C4'-P energy: -43.167 bonds (distance) P-C4' energy: -36.831 flat angles C4'-P-C4' energy: -48.688 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -54.743 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: 10, replica: 10 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -570.177926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.177926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.692021 (E_RNA) where: Base-Base interactions energy: -395.981 where: short stacking energy: -153.864 Base-Backbone interact. energy: -0.630 local terms energy: -174.081581 where: bonds (distance) C4'-P energy: -34.178 bonds (distance) P-C4' energy: -35.178 flat angles C4'-P-C4' energy: -40.321 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -44.759 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -787.758680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.758680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.968127 (E_RNA) where: Base-Base interactions energy: -536.315 where: short stacking energy: -223.931 Base-Backbone interact. energy: -0.234 local terms energy: -253.418672 where: bonds (distance) C4'-P energy: -48.857 bonds (distance) P-C4' energy: -48.053 flat angles C4'-P-C4' energy: -55.857 flat angles P-C4'-P energy: -31.538 tors. eta vs tors. theta energy: -69.114 Dist. restrs. and SS energy: 2.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -809.624136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.624136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.891270 (E_RNA) where: Base-Base interactions energy: -562.979 where: short stacking energy: -239.227 Base-Backbone interact. energy: -0.103 local terms energy: -247.809335 where: bonds (distance) C4'-P energy: -40.538 bonds (distance) P-C4' energy: -43.129 flat angles C4'-P-C4' energy: -52.619 flat angles P-C4'-P energy: -35.477 tors. eta vs tors. theta energy: -76.046 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: 3, replica: 2 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -718.596019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.596019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.958454 (E_RNA) where: Base-Base interactions energy: -477.614 where: short stacking energy: -203.593 Base-Backbone interact. energy: 1.268 local terms energy: -243.612329 where: bonds (distance) C4'-P energy: -46.748 bonds (distance) P-C4' energy: -45.200 flat angles C4'-P-C4' energy: -48.352 flat angles P-C4'-P energy: -40.032 tors. eta vs tors. theta energy: -63.281 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: 4, replica: 5 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -730.176755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.176755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.391739 (E_RNA) where: Base-Base interactions energy: -500.873 where: short stacking energy: -221.805 Base-Backbone interact. energy: -0.948 local terms energy: -229.570462 where: bonds (distance) C4'-P energy: -46.450 bonds (distance) P-C4' energy: -43.449 flat angles C4'-P-C4' energy: -48.103 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -66.472 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: 5, replica: 4 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -655.574081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.574081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.032457 (E_RNA) where: Base-Base interactions energy: -441.079 where: short stacking energy: -179.847 Base-Backbone interact. energy: 0.640 local terms energy: -217.592626 where: bonds (distance) C4'-P energy: -40.950 bonds (distance) P-C4' energy: -44.569 flat angles C4'-P-C4' energy: -42.091 flat angles P-C4'-P energy: -38.366 tors. eta vs tors. theta energy: -51.616 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: 6, replica: 1 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -644.463928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.463928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.080351 (E_RNA) where: Base-Base interactions energy: -442.021 where: short stacking energy: -185.007 Base-Backbone interact. energy: -1.061 local terms energy: -201.998096 where: bonds (distance) C4'-P energy: -30.302 bonds (distance) P-C4' energy: -43.789 flat angles C4'-P-C4' energy: -45.618 flat angles P-C4'-P energy: -32.921 tors. eta vs tors. theta energy: -49.368 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: 38 Temperature: 1.200000 Total energy: -642.093628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.093628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.224038 (E_RNA) where: Base-Base interactions energy: -433.822 where: short stacking energy: -184.305 Base-Backbone interact. energy: -1.136 local terms energy: -208.266194 where: bonds (distance) C4'-P energy: -45.647 bonds (distance) P-C4' energy: -45.881 flat angles C4'-P-C4' energy: -44.311 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -50.434 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -624.721613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.721613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.898522 (E_RNA) where: Base-Base interactions energy: -417.733 where: short stacking energy: -166.030 Base-Backbone interact. energy: -0.170 local terms energy: -208.995021 where: bonds (distance) C4'-P energy: -39.307 bonds (distance) P-C4' energy: -40.348 flat angles C4'-P-C4' energy: -44.214 flat angles P-C4'-P energy: -25.332 tors. eta vs tors. theta energy: -59.794 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: 9, replica: 10 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -618.127208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.127208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.635184 (E_RNA) where: Base-Base interactions energy: -414.414 where: short stacking energy: -182.186 Base-Backbone interact. energy: -0.612 local terms energy: -204.609249 where: bonds (distance) C4'-P energy: -44.847 bonds (distance) P-C4' energy: -44.950 flat angles C4'-P-C4' energy: -41.111 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -51.342 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: 10, replica: 6 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -576.794582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.794582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.176458 (E_RNA) where: Base-Base interactions energy: -397.275 where: short stacking energy: -160.343 Base-Backbone interact. energy: 1.435 local terms energy: -183.337042 where: bonds (distance) C4'-P energy: -43.996 bonds (distance) P-C4' energy: -24.555 flat angles C4'-P-C4' energy: -44.146 flat angles P-C4'-P energy: -30.631 tors. eta vs tors. theta energy: -40.009 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: 1, replica: 3 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -780.511767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.511767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.751839 (E_RNA) where: Base-Base interactions energy: -540.495 where: short stacking energy: -232.503 Base-Backbone interact. energy: -2.358 local terms energy: -239.898316 where: bonds (distance) C4'-P energy: -35.419 bonds (distance) P-C4' energy: -51.765 flat angles C4'-P-C4' energy: -50.171 flat angles P-C4'-P energy: -31.402 tors. eta vs tors. theta energy: -71.141 Dist. restrs. and SS energy: 2.240 (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: 7 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -802.446179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.446179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.580822 (E_RNA) where: Base-Base interactions energy: -548.367 where: short stacking energy: -230.388 Base-Backbone interact. energy: -0.914 local terms energy: -256.299536 where: bonds (distance) C4'-P energy: -41.854 bonds (distance) P-C4' energy: -46.644 flat angles C4'-P-C4' energy: -53.986 flat angles P-C4'-P energy: -36.615 tors. eta vs tors. theta energy: -77.200 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) ================================== temp. level: 3, replica: 2 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -730.885132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.885132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.428219 (E_RNA) where: Base-Base interactions energy: -464.394 where: short stacking energy: -208.118 Base-Backbone interact. energy: -0.348 local terms energy: -266.686110 where: bonds (distance) C4'-P energy: -51.582 bonds (distance) P-C4' energy: -49.213 flat angles C4'-P-C4' energy: -59.220 flat angles P-C4'-P energy: -38.214 tors. eta vs tors. theta energy: -68.458 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: 4, replica: 5 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -712.552161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.552161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.526982 (E_RNA) where: Base-Base interactions energy: -484.298 where: short stacking energy: -213.697 Base-Backbone interact. energy: 0.285 local terms energy: -229.513937 where: bonds (distance) C4'-P energy: -48.510 bonds (distance) P-C4' energy: -42.007 flat angles C4'-P-C4' energy: -49.669 flat angles P-C4'-P energy: -27.505 tors. eta vs tors. theta energy: -61.822 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: 5, replica: 4 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -680.296160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.296160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.430616 (E_RNA) where: Base-Base interactions energy: -444.865 where: short stacking energy: -191.001 Base-Backbone interact. energy: -0.828 local terms energy: -236.737708 where: bonds (distance) C4'-P energy: -35.324 bonds (distance) P-C4' energy: -46.128 flat angles C4'-P-C4' energy: -52.297 flat angles P-C4'-P energy: -36.091 tors. eta vs tors. theta energy: -66.897 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: 1 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -649.007970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.007970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.136338 (E_RNA) where: Base-Base interactions energy: -423.501 where: short stacking energy: -191.831 Base-Backbone interact. energy: -1.063 local terms energy: -226.572084 where: bonds (distance) C4'-P energy: -41.141 bonds (distance) P-C4' energy: -43.215 flat angles C4'-P-C4' energy: -46.382 flat angles P-C4'-P energy: -37.827 tors. eta vs tors. theta energy: -58.007 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: 7, replica: 9 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -635.336039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.336039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.309956 (E_RNA) where: Base-Base interactions energy: -415.434 where: short stacking energy: -183.228 Base-Backbone interact. energy: -1.554 local terms energy: -219.322159 where: bonds (distance) C4'-P energy: -44.025 bonds (distance) P-C4' energy: -38.140 flat angles C4'-P-C4' energy: -52.633 flat angles P-C4'-P energy: -30.589 tors. eta vs tors. theta energy: -53.935 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -647.452808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.452808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.264841 (E_RNA) where: Base-Base interactions energy: -439.290 where: short stacking energy: -179.461 Base-Backbone interact. energy: 0.146 local terms energy: -209.120162 where: bonds (distance) C4'-P energy: -32.991 bonds (distance) P-C4' energy: -44.581 flat angles C4'-P-C4' energy: -48.510 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -59.866 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: 9, replica: 10 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -592.788203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.788203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.818484 (E_RNA) where: Base-Base interactions energy: -387.390 where: short stacking energy: -163.402 Base-Backbone interact. energy: -0.329 local terms energy: -206.099527 where: bonds (distance) C4'-P energy: -41.505 bonds (distance) P-C4' energy: -45.615 flat angles C4'-P-C4' energy: -48.250 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -45.118 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: 10, replica: 6 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -550.143044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.143044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.758120 (E_RNA) where: Base-Base interactions energy: -378.013 where: short stacking energy: -170.089 Base-Backbone interact. energy: -0.286 local terms energy: -176.459272 where: bonds (distance) C4'-P energy: -35.948 bonds (distance) P-C4' energy: -22.031 flat angles C4'-P-C4' energy: -49.482 flat angles P-C4'-P energy: -30.243 tors. eta vs tors. theta energy: -38.755 Dist. restrs. and SS energy: 4.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -808.387081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.387081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.474286 (E_RNA) where: Base-Base interactions energy: -551.896 where: short stacking energy: -241.422 Base-Backbone interact. energy: -0.161 local terms energy: -257.417172 where: bonds (distance) C4'-P energy: -45.715 bonds (distance) P-C4' energy: -45.839 flat angles C4'-P-C4' energy: -52.320 flat angles P-C4'-P energy: -34.450 tors. eta vs tors. theta energy: -79.094 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: 2, replica: 3 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -759.777039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.777039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.935951 (E_RNA) where: Base-Base interactions energy: -521.374 where: short stacking energy: -206.100 Base-Backbone interact. energy: -0.461 local terms energy: -240.100811 where: bonds (distance) C4'-P energy: -46.052 bonds (distance) P-C4' energy: -51.773 flat angles C4'-P-C4' energy: -46.579 flat angles P-C4'-P energy: -30.808 tors. eta vs tors. theta energy: -64.888 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: 3, replica: 5 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -739.686035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.686035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.589976 (E_RNA) where: Base-Base interactions energy: -492.667 where: short stacking energy: -210.156 Base-Backbone interact. energy: -0.536 local terms energy: -247.387306 where: bonds (distance) C4'-P energy: -43.906 bonds (distance) P-C4' energy: -50.687 flat angles C4'-P-C4' energy: -48.189 flat angles P-C4'-P energy: -36.018 tors. eta vs tors. theta energy: -68.588 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: 2 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -685.928564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.928564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.902050 (E_RNA) where: Base-Base interactions energy: -459.465 where: short stacking energy: -214.608 Base-Backbone interact. energy: -0.325 local terms energy: -228.112430 where: bonds (distance) C4'-P energy: -52.970 bonds (distance) P-C4' energy: -35.414 flat angles C4'-P-C4' energy: -50.618 flat angles P-C4'-P energy: -30.383 tors. eta vs tors. theta energy: -58.727 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: 5, replica: 4 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -707.858705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.858705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.203041 (E_RNA) where: Base-Base interactions energy: -479.226 where: short stacking energy: -200.062 Base-Backbone interact. energy: -0.052 local terms energy: -231.925194 where: bonds (distance) C4'-P energy: -44.784 bonds (distance) P-C4' energy: -43.188 flat angles C4'-P-C4' energy: -51.224 flat angles P-C4'-P energy: -34.237 tors. eta vs tors. theta energy: -58.492 Dist. restrs. and SS energy: 3.344 (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: 1 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -655.099307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.099307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.513547 (E_RNA) where: Base-Base interactions energy: -449.676 where: short stacking energy: -188.962 Base-Backbone interact. energy: 0.195 local terms energy: -207.031766 where: bonds (distance) C4'-P energy: -40.155 bonds (distance) P-C4' energy: -35.266 flat angles C4'-P-C4' energy: -49.191 flat angles P-C4'-P energy: -26.246 tors. eta vs tors. theta energy: -56.174 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: 8 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -672.393665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.393665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.719032 (E_RNA) where: Base-Base interactions energy: -459.061 where: short stacking energy: -193.851 Base-Backbone interact. energy: -2.008 local terms energy: -212.650226 where: bonds (distance) C4'-P energy: -29.896 bonds (distance) P-C4' energy: -38.401 flat angles C4'-P-C4' energy: -50.821 flat angles P-C4'-P energy: -29.830 tors. eta vs tors. theta energy: -63.702 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: 8, replica: 9 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -603.130582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.130582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.094761 (E_RNA) where: Base-Base interactions energy: -421.837 where: short stacking energy: -183.508 Base-Backbone interact. energy: -0.966 local terms energy: -182.291050 where: bonds (distance) C4'-P energy: -30.410 bonds (distance) P-C4' energy: -42.087 flat angles C4'-P-C4' energy: -39.743 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -48.407 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: 6 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -599.281815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.281815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.442773 (E_RNA) where: Base-Base interactions energy: -405.041 where: short stacking energy: -170.363 Base-Backbone interact. energy: -0.330 local terms energy: -196.071901 where: bonds (distance) C4'-P energy: -48.970 bonds (distance) P-C4' energy: -35.030 flat angles C4'-P-C4' energy: -40.106 flat angles P-C4'-P energy: -27.878 tors. eta vs tors. theta energy: -44.088 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: 10, replica: 10 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -577.231970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.231970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.497480 (E_RNA) where: Base-Base interactions energy: -400.277 where: short stacking energy: -159.201 Base-Backbone interact. energy: -0.764 local terms energy: -177.456452 where: bonds (distance) C4'-P energy: -30.057 bonds (distance) P-C4' energy: -34.882 flat angles C4'-P-C4' energy: -40.303 flat angles P-C4'-P energy: -27.327 tors. eta vs tors. theta energy: -44.887 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: 1, replica: 7 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -820.488532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.488532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.693639 (E_RNA) where: Base-Base interactions energy: -554.400 where: short stacking energy: -252.530 Base-Backbone interact. energy: -0.359 local terms energy: -266.934601 where: bonds (distance) C4'-P energy: -47.219 bonds (distance) P-C4' energy: -54.938 flat angles C4'-P-C4' energy: -50.175 flat angles P-C4'-P energy: -37.483 tors. eta vs tors. theta energy: -77.119 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -777.722214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.722214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.123798 (E_RNA) where: Base-Base interactions energy: -538.224 where: short stacking energy: -217.936 Base-Backbone interact. energy: -3.245 local terms energy: -236.655491 where: bonds (distance) C4'-P energy: -34.737 bonds (distance) P-C4' energy: -53.105 flat angles C4'-P-C4' energy: -53.172 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -71.341 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: 3, replica: 5 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -729.007553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.007553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.692642 (E_RNA) where: Base-Base interactions energy: -501.968 where: short stacking energy: -216.290 Base-Backbone interact. energy: 1.442 local terms energy: -230.166906 where: bonds (distance) C4'-P energy: -43.270 bonds (distance) P-C4' energy: -39.886 flat angles C4'-P-C4' energy: -53.763 flat angles P-C4'-P energy: -36.273 tors. eta vs tors. theta energy: -56.975 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: 4 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -750.240351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.240351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.088080 (E_RNA) where: Base-Base interactions energy: -523.230 where: short stacking energy: -205.315 Base-Backbone interact. energy: -0.815 local terms energy: -228.042767 where: bonds (distance) C4'-P energy: -48.063 bonds (distance) P-C4' energy: -33.104 flat angles C4'-P-C4' energy: -51.279 flat angles P-C4'-P energy: -36.483 tors. eta vs tors. theta energy: -59.113 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: 5, replica: 2 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -665.039900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.039900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.752648 (E_RNA) where: Base-Base interactions energy: -425.784 where: short stacking energy: -198.833 Base-Backbone interact. energy: -0.192 local terms energy: -240.776678 where: bonds (distance) C4'-P energy: -47.422 bonds (distance) P-C4' energy: -47.278 flat angles C4'-P-C4' energy: -50.929 flat angles P-C4'-P energy: -31.779 tors. eta vs tors. theta energy: -63.368 Dist. restrs. and SS energy: 1.713 (S_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: -657.924589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.924589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.758798 (E_RNA) where: Base-Base interactions energy: -445.534 where: short stacking energy: -185.479 Base-Backbone interact. energy: -0.175 local terms energy: -213.050693 where: bonds (distance) C4'-P energy: -35.924 bonds (distance) P-C4' energy: -38.165 flat angles C4'-P-C4' energy: -51.773 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -63.917 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: 8 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -669.310646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.310646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.904670 (E_RNA) where: Base-Base interactions energy: -453.131 where: short stacking energy: -189.387 Base-Backbone interact. energy: -0.476 local terms energy: -218.297836 where: bonds (distance) C4'-P energy: -37.747 bonds (distance) P-C4' energy: -45.718 flat angles C4'-P-C4' energy: -51.440 flat angles P-C4'-P energy: -25.740 tors. eta vs tors. theta energy: -57.652 Dist. restrs. and SS energy: 2.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -623.369280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.369280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.603689 (E_RNA) where: Base-Base interactions energy: -421.641 where: short stacking energy: -174.309 Base-Backbone interact. energy: -1.108 local terms energy: -201.854631 where: bonds (distance) C4'-P energy: -44.636 bonds (distance) P-C4' energy: -33.393 flat angles C4'-P-C4' energy: -52.222 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -46.808 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -588.651750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.651750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.700238 (E_RNA) where: Base-Base interactions energy: -403.277 where: short stacking energy: -155.718 Base-Backbone interact. energy: -0.760 local terms energy: -185.663423 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -43.890 flat angles C4'-P-C4' energy: -42.689 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -49.856 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: 10, replica: 10 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -555.345694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.345694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.988792 (E_RNA) where: Base-Base interactions energy: -379.399 where: short stacking energy: -157.026 Base-Backbone interact. energy: 1.625 local terms energy: -181.214631 where: bonds (distance) C4'-P energy: -43.817 bonds (distance) P-C4' energy: -39.682 flat angles C4'-P-C4' energy: -34.470 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -44.155 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: 1, replica: 7 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -808.896217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.896217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.927915 (E_RNA) where: Base-Base interactions energy: -562.080 where: short stacking energy: -244.343 Base-Backbone interact. energy: -1.508 local terms energy: -246.339580 where: bonds (distance) C4'-P energy: -44.273 bonds (distance) P-C4' energy: -42.122 flat angles C4'-P-C4' energy: -49.908 flat angles P-C4'-P energy: -35.583 tors. eta vs tors. theta energy: -74.453 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: 2, replica: 3 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -768.632364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.632364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.868318 (E_RNA) where: Base-Base interactions energy: -524.942 where: short stacking energy: -217.796 Base-Backbone interact. energy: -2.782 local terms energy: -242.144529 where: bonds (distance) C4'-P energy: -38.099 bonds (distance) P-C4' energy: -51.201 flat angles C4'-P-C4' energy: -51.613 flat angles P-C4'-P energy: -32.934 tors. eta vs tors. theta energy: -68.298 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: 3, replica: 5 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -730.170233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.170233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.321355 (E_RNA) where: Base-Base interactions energy: -482.556 where: short stacking energy: -206.874 Base-Backbone interact. energy: -0.949 local terms energy: -247.816481 where: bonds (distance) C4'-P energy: -51.418 bonds (distance) P-C4' energy: -40.572 flat angles C4'-P-C4' energy: -51.334 flat angles P-C4'-P energy: -36.268 tors. eta vs tors. theta energy: -68.225 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: 4, replica: 4 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -745.506756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.506756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.989750 (E_RNA) where: Base-Base interactions energy: -505.948 where: short stacking energy: -217.405 Base-Backbone interact. energy: -0.319 local terms energy: -242.723149 where: bonds (distance) C4'-P energy: -45.029 bonds (distance) P-C4' energy: -49.621 flat angles C4'-P-C4' energy: -46.812 flat angles P-C4'-P energy: -33.143 tors. eta vs tors. theta energy: -68.119 Dist. restrs. and SS energy: 3.483 (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: 42 Temperature: 1.100000 Total energy: -679.018282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.018282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.997871 (E_RNA) where: Base-Base interactions energy: -445.288 where: short stacking energy: -198.233 Base-Backbone interact. energy: -0.863 local terms energy: -233.847106 where: bonds (distance) C4'-P energy: -45.501 bonds (distance) P-C4' energy: -45.080 flat angles C4'-P-C4' energy: -49.481 flat angles P-C4'-P energy: -34.844 tors. eta vs tors. theta energy: -58.941 Dist. restrs. and SS energy: 0.980 (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: 2 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -651.138602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.138602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.530421 (E_RNA) where: Base-Base interactions energy: -430.319 where: short stacking energy: -190.519 Base-Backbone interact. energy: -0.619 local terms energy: -221.592098 where: bonds (distance) C4'-P energy: -46.671 bonds (distance) P-C4' energy: -39.201 flat angles C4'-P-C4' energy: -43.981 flat angles P-C4'-P energy: -31.060 tors. eta vs tors. theta energy: -60.679 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -636.153988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.153988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.179958 (E_RNA) where: Base-Base interactions energy: -416.051 where: short stacking energy: -180.639 Base-Backbone interact. energy: -0.765 local terms energy: -220.364383 where: bonds (distance) C4'-P energy: -40.622 bonds (distance) P-C4' energy: -41.481 flat angles C4'-P-C4' energy: -51.753 flat angles P-C4'-P energy: -35.841 tors. eta vs tors. theta energy: -50.668 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: 8, replica: 8 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -625.175767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.175767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.520037 (E_RNA) where: Base-Base interactions energy: -419.541 where: short stacking energy: -177.172 Base-Backbone interact. energy: 1.801 local terms energy: -207.780172 where: bonds (distance) C4'-P energy: -43.498 bonds (distance) P-C4' energy: -36.122 flat angles C4'-P-C4' energy: -48.618 flat angles P-C4'-P energy: -26.795 tors. eta vs tors. theta energy: -52.747 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: 9, replica: 10 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -590.774676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.774676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.214909 (E_RNA) where: Base-Base interactions energy: -398.111 where: short stacking energy: -176.346 Base-Backbone interact. energy: -0.373 local terms energy: -193.730380 where: bonds (distance) C4'-P energy: -38.539 bonds (distance) P-C4' energy: -32.440 flat angles C4'-P-C4' energy: -41.388 flat angles P-C4'-P energy: -32.107 tors. eta vs tors. theta energy: -49.255 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: 6 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -572.344881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.344881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.924891 (E_RNA) where: Base-Base interactions energy: -394.200 where: short stacking energy: -169.771 Base-Backbone interact. energy: -1.638 local terms energy: -179.086506 where: bonds (distance) C4'-P energy: -38.884 bonds (distance) P-C4' energy: -22.512 flat angles C4'-P-C4' energy: -39.258 flat angles P-C4'-P energy: -30.539 tors. eta vs tors. theta energy: -47.894 Dist. restrs. and SS energy: 2.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -825.126082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.126082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.876151 (E_RNA) where: Base-Base interactions energy: -563.440 where: short stacking energy: -242.528 Base-Backbone interact. energy: -2.170 local terms energy: -260.266277 where: bonds (distance) C4'-P energy: -49.472 bonds (distance) P-C4' energy: -50.262 flat angles C4'-P-C4' energy: -50.643 flat angles P-C4'-P energy: -34.801 tors. eta vs tors. theta energy: -75.089 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: 43 Temperature: 0.950000 Total energy: -779.915446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.915446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.552715 (E_RNA) where: Base-Base interactions energy: -527.942 where: short stacking energy: -212.029 Base-Backbone interact. energy: -1.305 local terms energy: -251.305729 where: bonds (distance) C4'-P energy: -46.057 bonds (distance) P-C4' energy: -50.176 flat angles C4'-P-C4' energy: -54.696 flat angles P-C4'-P energy: -34.549 tors. eta vs tors. theta energy: -65.827 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: 5 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -726.406032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.406032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.056511 (E_RNA) where: Base-Base interactions energy: -506.301 where: short stacking energy: -219.032 Base-Backbone interact. energy: -0.608 local terms energy: -221.146737 where: bonds (distance) C4'-P energy: -38.433 bonds (distance) P-C4' energy: -42.186 flat angles C4'-P-C4' energy: -49.801 flat angles P-C4'-P energy: -31.596 tors. eta vs tors. theta energy: -59.131 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: 4 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -753.542631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.542631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.980382 (E_RNA) where: Base-Base interactions energy: -505.927 where: short stacking energy: -220.039 Base-Backbone interact. energy: 0.007 local terms energy: -249.059681 where: bonds (distance) C4'-P energy: -49.161 bonds (distance) P-C4' energy: -45.237 flat angles C4'-P-C4' energy: -57.940 flat angles P-C4'-P energy: -35.195 tors. eta vs tors. theta energy: -61.527 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: 5, replica: 1 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -672.867209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.867209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.053772 (E_RNA) where: Base-Base interactions energy: -449.045 where: short stacking energy: -196.044 Base-Backbone interact. energy: -0.635 local terms energy: -224.373916 where: bonds (distance) C4'-P energy: -48.936 bonds (distance) P-C4' energy: -40.682 flat angles C4'-P-C4' energy: -49.981 flat angles P-C4'-P energy: -26.456 tors. eta vs tors. theta energy: -58.319 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: 9 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -665.287705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.287705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.066447 (E_RNA) where: Base-Base interactions energy: -437.199 where: short stacking energy: -201.859 Base-Backbone interact. energy: -0.137 local terms energy: -228.730111 where: bonds (distance) C4'-P energy: -33.307 bonds (distance) P-C4' energy: -53.848 flat angles C4'-P-C4' energy: -49.517 flat angles P-C4'-P energy: -33.305 tors. eta vs tors. theta energy: -58.754 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -619.510799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.510799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.163172 (E_RNA) where: Base-Base interactions energy: -400.819 where: short stacking energy: -177.072 Base-Backbone interact. energy: 0.032 local terms energy: -221.376612 where: bonds (distance) C4'-P energy: -46.001 bonds (distance) P-C4' energy: -36.727 flat angles C4'-P-C4' energy: -53.286 flat angles P-C4'-P energy: -32.206 tors. eta vs tors. theta energy: -53.157 Dist. restrs. and SS energy: 2.652 (S_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: 43 Temperature: 1.250000 Total energy: -619.906362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.906362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.515209 (E_RNA) where: Base-Base interactions energy: -407.250 where: short stacking energy: -188.813 Base-Backbone interact. energy: -0.131 local terms energy: -215.134258 where: bonds (distance) C4'-P energy: -43.671 bonds (distance) P-C4' energy: -39.481 flat angles C4'-P-C4' energy: -47.466 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -59.736 Dist. restrs. and SS energy: 2.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -597.853375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.853375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.391513 (E_RNA) where: Base-Base interactions energy: -403.852 where: short stacking energy: -170.378 Base-Backbone interact. energy: -0.367 local terms energy: -195.172383 where: bonds (distance) C4'-P energy: -28.339 bonds (distance) P-C4' energy: -42.291 flat angles C4'-P-C4' energy: -43.892 flat angles P-C4'-P energy: -31.946 tors. eta vs tors. theta energy: -48.704 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: 6 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -590.112309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.112309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.576442 (E_RNA) where: Base-Base interactions energy: -403.524 where: short stacking energy: -168.149 Base-Backbone interact. energy: 0.155 local terms energy: -189.206774 where: bonds (distance) C4'-P energy: -35.009 bonds (distance) P-C4' energy: -36.422 flat angles C4'-P-C4' energy: -48.973 flat angles P-C4'-P energy: -26.443 tors. eta vs tors. theta energy: -42.361 Dist. restrs. and SS energy: 2.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -812.657402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.657402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.471707 (E_RNA) where: Base-Base interactions energy: -547.941 where: short stacking energy: -247.934 Base-Backbone interact. energy: -0.730 local terms energy: -265.800852 where: bonds (distance) C4'-P energy: -46.808 bonds (distance) P-C4' energy: -46.507 flat angles C4'-P-C4' energy: -55.764 flat angles P-C4'-P energy: -37.398 tors. eta vs tors. theta energy: -79.324 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: 2, replica: 3 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -791.337436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.337436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.778738 (E_RNA) where: Base-Base interactions energy: -545.527 where: short stacking energy: -215.507 Base-Backbone interact. energy: 1.058 local terms energy: -247.309540 where: bonds (distance) C4'-P energy: -47.871 bonds (distance) P-C4' energy: -42.043 flat angles C4'-P-C4' energy: -52.036 flat angles P-C4'-P energy: -34.286 tors. eta vs tors. theta energy: -71.073 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -758.943215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.943215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.535967 (E_RNA) where: Base-Base interactions energy: -518.810 where: short stacking energy: -223.059 Base-Backbone interact. energy: 1.404 local terms energy: -242.129838 where: bonds (distance) C4'-P energy: -46.009 bonds (distance) P-C4' energy: -44.568 flat angles C4'-P-C4' energy: -48.033 flat angles P-C4'-P energy: -34.785 tors. eta vs tors. theta energy: -68.736 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -755.788739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.788739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.163414 (E_RNA) where: Base-Base interactions energy: -530.449 where: short stacking energy: -221.405 Base-Backbone interact. energy: -0.914 local terms energy: -224.801100 where: bonds (distance) C4'-P energy: -45.083 bonds (distance) P-C4' energy: -34.476 flat angles C4'-P-C4' energy: -54.792 flat angles P-C4'-P energy: -25.915 tors. eta vs tors. theta energy: -64.535 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -688.085191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.085191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.499750 (E_RNA) where: Base-Base interactions energy: -464.981 where: short stacking energy: -207.888 Base-Backbone interact. energy: -1.334 local terms energy: -223.184178 where: bonds (distance) C4'-P energy: -46.762 bonds (distance) P-C4' energy: -41.885 flat angles C4'-P-C4' energy: -48.754 flat angles P-C4'-P energy: -26.494 tors. eta vs tors. theta energy: -59.289 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: 6, replica: 1 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -660.120790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.120790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.180164 (E_RNA) where: Base-Base interactions energy: -447.418 where: short stacking energy: -192.758 Base-Backbone interact. energy: -1.156 local terms energy: -214.606583 where: bonds (distance) C4'-P energy: -42.171 bonds (distance) P-C4' energy: -35.506 flat angles C4'-P-C4' energy: -47.590 flat angles P-C4'-P energy: -36.064 tors. eta vs tors. theta energy: -53.276 Dist. restrs. and SS energy: 3.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -645.090104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.090104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.616923 (E_RNA) where: Base-Base interactions energy: -442.446 where: short stacking energy: -198.745 Base-Backbone interact. energy: -0.353 local terms energy: -204.818821 where: bonds (distance) C4'-P energy: -39.706 bonds (distance) P-C4' energy: -42.344 flat angles C4'-P-C4' energy: -39.739 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -61.770 Dist. restrs. and SS energy: 2.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -635.869982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.869982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.596434 (E_RNA) where: Base-Base interactions energy: -423.824 where: short stacking energy: -189.567 Base-Backbone interact. energy: -0.247 local terms energy: -212.525418 where: bonds (distance) C4'-P energy: -31.673 bonds (distance) P-C4' energy: -47.064 flat angles C4'-P-C4' energy: -48.532 flat angles P-C4'-P energy: -30.083 tors. eta vs tors. theta energy: -55.174 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: 6 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -610.258350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.258350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.721699 (E_RNA) where: Base-Base interactions energy: -417.002 where: short stacking energy: -181.180 Base-Backbone interact. energy: -0.169 local terms energy: -193.550391 where: bonds (distance) C4'-P energy: -38.407 bonds (distance) P-C4' energy: -37.420 flat angles C4'-P-C4' energy: -42.142 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -54.798 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -565.134032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.134032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.066593 (E_RNA) where: Base-Base interactions energy: -375.338 where: short stacking energy: -157.214 Base-Backbone interact. energy: -0.397 local terms energy: -190.331373 where: bonds (distance) C4'-P energy: -39.240 bonds (distance) P-C4' energy: -42.833 flat angles C4'-P-C4' energy: -44.238 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -46.127 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: 7 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -817.545622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.545622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.979590 (E_RNA) where: Base-Base interactions energy: -562.378 where: short stacking energy: -237.203 Base-Backbone interact. energy: -0.545 local terms energy: -255.056512 where: bonds (distance) C4'-P energy: -50.686 bonds (distance) P-C4' energy: -46.899 flat angles C4'-P-C4' energy: -56.250 flat angles P-C4'-P energy: -28.280 tors. eta vs tors. theta energy: -72.942 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -763.698939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.698939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.241137 (E_RNA) where: Base-Base interactions energy: -501.491 where: short stacking energy: -218.594 Base-Backbone interact. energy: -0.580 local terms energy: -262.170666 where: bonds (distance) C4'-P energy: -46.886 bonds (distance) P-C4' energy: -56.195 flat angles C4'-P-C4' energy: -52.278 flat angles P-C4'-P energy: -35.803 tors. eta vs tors. theta energy: -71.009 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -783.579070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.579070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.240485 (E_RNA) where: Base-Base interactions energy: -547.762 where: short stacking energy: -230.906 Base-Backbone interact. energy: -1.078 local terms energy: -236.400023 where: bonds (distance) C4'-P energy: -42.786 bonds (distance) P-C4' energy: -45.297 flat angles C4'-P-C4' energy: -50.432 flat angles P-C4'-P energy: -26.442 tors. eta vs tors. theta energy: -71.443 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: 4, replica: 4 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -749.386669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.386669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.783865 (E_RNA) where: Base-Base interactions energy: -516.202 where: short stacking energy: -206.314 Base-Backbone interact. energy: -0.337 local terms energy: -234.244268 where: bonds (distance) C4'-P energy: -34.716 bonds (distance) P-C4' energy: -49.377 flat angles C4'-P-C4' energy: -56.715 flat angles P-C4'-P energy: -29.889 tors. eta vs tors. theta energy: -63.547 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: 5, replica: 9 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -689.758346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.758346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.179542 (E_RNA) where: Base-Base interactions energy: -452.077 where: short stacking energy: -183.826 Base-Backbone interact. energy: -0.291 local terms energy: -237.811648 where: bonds (distance) C4'-P energy: -47.750 bonds (distance) P-C4' energy: -37.236 flat angles C4'-P-C4' energy: -42.777 flat angles P-C4'-P energy: -39.786 tors. eta vs tors. theta energy: -70.263 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -665.263594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.263594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.981835 (E_RNA) where: Base-Base interactions energy: -448.224 where: short stacking energy: -185.671 Base-Backbone interact. energy: -0.787 local terms energy: -217.970745 where: bonds (distance) C4'-P energy: -46.114 bonds (distance) P-C4' energy: -42.900 flat angles C4'-P-C4' energy: -42.369 flat angles P-C4'-P energy: -27.858 tors. eta vs tors. theta energy: -58.730 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: 8 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -608.087451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.087451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.439455 (E_RNA) where: Base-Base interactions energy: -408.255 where: short stacking energy: -172.916 Base-Backbone interact. energy: 2.138 local terms energy: -204.322575 where: bonds (distance) C4'-P energy: -45.483 bonds (distance) P-C4' energy: -38.497 flat angles C4'-P-C4' energy: -42.908 flat angles P-C4'-P energy: -28.539 tors. eta vs tors. theta energy: -48.897 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: 8, replica: 2 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -614.397535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.397535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.136186 (E_RNA) where: Base-Base interactions energy: -407.033 where: short stacking energy: -165.705 Base-Backbone interact. energy: -0.658 local terms energy: -209.445439 where: bonds (distance) C4'-P energy: -46.066 bonds (distance) P-C4' energy: -40.979 flat angles C4'-P-C4' energy: -46.151 flat angles P-C4'-P energy: -28.961 tors. eta vs tors. theta energy: -47.290 Dist. restrs. and SS energy: 2.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -581.392450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.392450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.343434 (E_RNA) where: Base-Base interactions energy: -388.498 where: short stacking energy: -164.169 Base-Backbone interact. energy: 0.387 local terms energy: -194.232373 where: bonds (distance) C4'-P energy: -49.719 bonds (distance) P-C4' energy: -34.542 flat angles C4'-P-C4' energy: -36.231 flat angles P-C4'-P energy: -30.434 tors. eta vs tors. theta energy: -43.306 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -597.183884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.183884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.274650 (E_RNA) where: Base-Base interactions energy: -399.283 where: short stacking energy: -161.987 Base-Backbone interact. energy: -0.894 local terms energy: -198.098150 where: bonds (distance) C4'-P energy: -42.990 bonds (distance) P-C4' energy: -36.968 flat angles C4'-P-C4' energy: -38.389 flat angles P-C4'-P energy: -33.629 tors. eta vs tors. theta energy: -46.122 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: 1, replica: 7 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -828.436627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.436627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.450634 (E_RNA) where: Base-Base interactions energy: -565.649 where: short stacking energy: -247.546 Base-Backbone interact. energy: -0.417 local terms energy: -264.384491 where: bonds (distance) C4'-P energy: -50.390 bonds (distance) P-C4' energy: -47.811 flat angles C4'-P-C4' energy: -50.240 flat angles P-C4'-P energy: -35.113 tors. eta vs tors. theta energy: -80.830 Dist. restrs. and SS energy: 2.014 (S_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: 46 Temperature: 0.950000 Total energy: -760.384895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.384895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.229355 (E_RNA) where: Base-Base interactions energy: -507.469 where: short stacking energy: -207.900 Base-Backbone interact. energy: -0.577 local terms energy: -253.182895 where: bonds (distance) C4'-P energy: -44.900 bonds (distance) P-C4' energy: -51.509 flat angles C4'-P-C4' energy: -55.399 flat angles P-C4'-P energy: -35.567 tors. eta vs tors. theta energy: -65.807 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -770.063103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.063103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.697990 (E_RNA) where: Base-Base interactions energy: -526.966 where: short stacking energy: -226.205 Base-Backbone interact. energy: -0.433 local terms energy: -243.299160 where: bonds (distance) C4'-P energy: -44.387 bonds (distance) P-C4' energy: -58.455 flat angles C4'-P-C4' energy: -45.265 flat angles P-C4'-P energy: -29.305 tors. eta vs tors. theta energy: -65.886 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -750.857148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.857148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.610766 (E_RNA) where: Base-Base interactions energy: -510.673 where: short stacking energy: -208.148 Base-Backbone interact. energy: -0.530 local terms energy: -240.408410 where: bonds (distance) C4'-P energy: -42.061 bonds (distance) P-C4' energy: -48.037 flat angles C4'-P-C4' energy: -54.904 flat angles P-C4'-P energy: -28.511 tors. eta vs tors. theta energy: -66.896 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -674.582208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.582208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.412277 (E_RNA) where: Base-Base interactions energy: -469.352 where: short stacking energy: -195.442 Base-Backbone interact. energy: -0.993 local terms energy: -207.066910 where: bonds (distance) C4'-P energy: -33.749 bonds (distance) P-C4' energy: -40.945 flat angles C4'-P-C4' energy: -40.545 flat angles P-C4'-P energy: -36.525 tors. eta vs tors. theta energy: -55.303 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: 6, replica: 9 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -643.870136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.870136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.809089 (E_RNA) where: Base-Base interactions energy: -449.580 where: short stacking energy: -189.264 Base-Backbone interact. energy: -0.955 local terms energy: -194.274550 where: bonds (distance) C4'-P energy: -28.734 bonds (distance) P-C4' energy: -33.507 flat angles C4'-P-C4' energy: -43.210 flat angles P-C4'-P energy: -29.686 tors. eta vs tors. theta energy: -59.138 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: 7, replica: 2 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -626.299880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.299880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.093326 (E_RNA) where: Base-Base interactions energy: -434.061 where: short stacking energy: -189.449 Base-Backbone interact. energy: -0.831 local terms energy: -195.202217 where: bonds (distance) C4'-P energy: -38.169 bonds (distance) P-C4' energy: -32.218 flat angles C4'-P-C4' energy: -43.775 flat angles P-C4'-P energy: -32.124 tors. eta vs tors. theta energy: -48.916 Dist. restrs. and SS energy: 3.793 (S_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: 46 Temperature: 1.250000 Total energy: -600.596012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.596012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.340839 (E_RNA) where: Base-Base interactions energy: -409.627 where: short stacking energy: -163.510 Base-Backbone interact. energy: -0.376 local terms energy: -192.337775 where: bonds (distance) C4'-P energy: -34.911 bonds (distance) P-C4' energy: -45.321 flat angles C4'-P-C4' energy: -44.560 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -43.486 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: 9, replica: 10 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -579.732469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.732469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.722975 (E_RNA) where: Base-Base interactions energy: -393.932 where: short stacking energy: -169.927 Base-Backbone interact. energy: -0.933 local terms energy: -185.857927 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -34.995 flat angles C4'-P-C4' energy: -42.494 flat angles P-C4'-P energy: -32.026 tors. eta vs tors. theta energy: -52.145 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: 6 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -572.153237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.153237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.134688 (E_RNA) where: Base-Base interactions energy: -396.538 where: short stacking energy: -164.973 Base-Backbone interact. energy: 0.260 local terms energy: -176.857122 where: bonds (distance) C4'-P energy: -34.612 bonds (distance) P-C4' energy: -42.156 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -41.705 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: 1, replica: 7 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -822.768508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.768508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.860251 (E_RNA) where: Base-Base interactions energy: -569.825 where: short stacking energy: -249.738 Base-Backbone interact. energy: -1.574 local terms energy: -253.461337 where: bonds (distance) C4'-P energy: -46.017 bonds (distance) P-C4' energy: -49.440 flat angles C4'-P-C4' energy: -47.965 flat angles P-C4'-P energy: -30.285 tors. eta vs tors. theta energy: -79.755 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: 2, replica: 3 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -767.048972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.048972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.105918 (E_RNA) where: Base-Base interactions energy: -517.675 where: short stacking energy: -213.214 Base-Backbone interact. energy: -1.837 local terms energy: -248.594220 where: bonds (distance) C4'-P energy: -45.014 bonds (distance) P-C4' energy: -53.551 flat angles C4'-P-C4' energy: -51.449 flat angles P-C4'-P energy: -38.377 tors. eta vs tors. theta energy: -60.202 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: 3, replica: 5 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -759.597311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.597311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.492852 (E_RNA) where: Base-Base interactions energy: -520.337 where: short stacking energy: -218.562 Base-Backbone interact. energy: -1.459 local terms energy: -239.697192 where: bonds (distance) C4'-P energy: -37.695 bonds (distance) P-C4' energy: -48.431 flat angles C4'-P-C4' energy: -55.669 flat angles P-C4'-P energy: -31.243 tors. eta vs tors. theta energy: -66.659 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: 4, replica: 4 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -753.540869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.540869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.028043 (E_RNA) where: Base-Base interactions energy: -524.291 where: short stacking energy: -228.084 Base-Backbone interact. energy: -1.620 local terms energy: -229.116378 where: bonds (distance) C4'-P energy: -38.100 bonds (distance) P-C4' energy: -43.837 flat angles C4'-P-C4' energy: -52.393 flat angles P-C4'-P energy: -28.849 tors. eta vs tors. theta energy: -65.937 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: 5, replica: 1 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -712.309235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.309235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.103202 (E_RNA) where: Base-Base interactions energy: -476.976 where: short stacking energy: -217.276 Base-Backbone interact. energy: 1.479 local terms energy: -238.607165 where: bonds (distance) C4'-P energy: -48.104 bonds (distance) P-C4' energy: -41.910 flat angles C4'-P-C4' energy: -52.063 flat angles P-C4'-P energy: -30.354 tors. eta vs tors. theta energy: -66.176 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: 6, replica: 9 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -645.557808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.557808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.383528 (E_RNA) where: Base-Base interactions energy: -435.201 where: short stacking energy: -181.772 Base-Backbone interact. energy: -0.575 local terms energy: -211.607375 where: bonds (distance) C4'-P energy: -37.453 bonds (distance) P-C4' energy: -44.055 flat angles C4'-P-C4' energy: -48.529 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -57.221 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: 7, replica: 2 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -634.966449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.966449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.552852 (E_RNA) where: Base-Base interactions energy: -436.627 where: short stacking energy: -180.066 Base-Backbone interact. energy: -1.328 local terms energy: -198.597034 where: bonds (distance) C4'-P energy: -44.151 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -44.424 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -55.546 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: 47 Temperature: 1.250000 Total energy: -618.324134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.324134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.869721 (E_RNA) where: Base-Base interactions energy: -413.941 where: short stacking energy: -173.444 Base-Backbone interact. energy: 1.688 local terms energy: -207.617141 where: bonds (distance) C4'-P energy: -36.089 bonds (distance) P-C4' energy: -42.359 flat angles C4'-P-C4' energy: -49.093 flat angles P-C4'-P energy: -31.714 tors. eta vs tors. theta energy: -48.362 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: 8 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -588.212397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.212397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.985653 (E_RNA) where: Base-Base interactions energy: -396.408 where: short stacking energy: -175.573 Base-Backbone interact. energy: -1.154 local terms energy: -191.423460 where: bonds (distance) C4'-P energy: -32.604 bonds (distance) P-C4' energy: -43.883 flat angles C4'-P-C4' energy: -44.075 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -50.054 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: 10, replica: 6 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -564.151967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.151967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.063689 (E_RNA) where: Base-Base interactions energy: -390.638 where: short stacking energy: -165.989 Base-Backbone interact. energy: -1.793 local terms energy: -173.632352 where: bonds (distance) C4'-P energy: -37.315 bonds (distance) P-C4' energy: -31.928 flat angles C4'-P-C4' energy: -40.245 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -40.935 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: 1, replica: 7 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -833.365597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.365597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.034758 (E_RNA) where: Base-Base interactions energy: -573.037 where: short stacking energy: -240.585 Base-Backbone interact. energy: -1.309 local terms energy: -261.688909 where: bonds (distance) C4'-P energy: -43.807 bonds (distance) P-C4' energy: -47.613 flat angles C4'-P-C4' energy: -56.601 flat angles P-C4'-P energy: -37.493 tors. eta vs tors. theta energy: -76.175 Dist. restrs. and SS energy: 2.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -794.857479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.857479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.123785 (E_RNA) where: Base-Base interactions energy: -545.751 where: short stacking energy: -231.349 Base-Backbone interact. energy: -1.997 local terms energy: -248.375621 where: bonds (distance) C4'-P energy: -46.959 bonds (distance) P-C4' energy: -46.071 flat angles C4'-P-C4' energy: -50.205 flat angles P-C4'-P energy: -41.897 tors. eta vs tors. theta energy: -63.244 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: 3, replica: 4 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -776.239603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.239603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.584765 (E_RNA) where: Base-Base interactions energy: -529.219 where: short stacking energy: -224.812 Base-Backbone interact. energy: -0.891 local terms energy: -246.475284 where: bonds (distance) C4'-P energy: -35.207 bonds (distance) P-C4' energy: -49.572 flat angles C4'-P-C4' energy: -52.019 flat angles P-C4'-P energy: -41.169 tors. eta vs tors. theta energy: -68.508 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: 4, replica: 5 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -718.932800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.932800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.814136 (E_RNA) where: Base-Base interactions energy: -487.466 where: short stacking energy: -226.700 Base-Backbone interact. energy: 0.228 local terms energy: -233.575723 where: bonds (distance) C4'-P energy: -45.109 bonds (distance) P-C4' energy: -39.830 flat angles C4'-P-C4' energy: -48.739 flat angles P-C4'-P energy: -36.333 tors. eta vs tors. theta energy: -63.565 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: 5, replica: 1 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -699.985381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.985381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.701202 (E_RNA) where: Base-Base interactions energy: -466.206 where: short stacking energy: -197.520 Base-Backbone interact. energy: -0.217 local terms energy: -234.278826 where: bonds (distance) C4'-P energy: -49.366 bonds (distance) P-C4' energy: -42.328 flat angles C4'-P-C4' energy: -51.197 flat angles P-C4'-P energy: -33.152 tors. eta vs tors. theta energy: -58.236 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: 6, replica: 9 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -649.788079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.788079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.817679 (E_RNA) where: Base-Base interactions energy: -442.044 where: short stacking energy: -187.971 Base-Backbone interact. energy: -0.168 local terms energy: -208.606232 where: bonds (distance) C4'-P energy: -34.342 bonds (distance) P-C4' energy: -39.636 flat angles C4'-P-C4' energy: -44.441 flat angles P-C4'-P energy: -30.428 tors. eta vs tors. theta energy: -59.759 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -629.547255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.547255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.961010 (E_RNA) where: Base-Base interactions energy: -422.412 where: short stacking energy: -193.741 Base-Backbone interact. energy: -1.034 local terms energy: -206.515246 where: bonds (distance) C4'-P energy: -44.364 bonds (distance) P-C4' energy: -36.150 flat angles C4'-P-C4' energy: -46.860 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -55.715 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -656.394222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.394222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.144532 (E_RNA) where: Base-Base interactions energy: -450.596 where: short stacking energy: -190.519 Base-Backbone interact. energy: 0.847 local terms energy: -207.395354 where: bonds (distance) C4'-P energy: -35.634 bonds (distance) P-C4' energy: -43.545 flat angles C4'-P-C4' energy: -43.217 flat angles P-C4'-P energy: -28.023 tors. eta vs tors. theta energy: -56.976 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: 9, replica: 8 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -582.396801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.396801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.083863 (E_RNA) where: Base-Base interactions energy: -396.038 where: short stacking energy: -160.978 Base-Backbone interact. energy: 0.114 local terms energy: -187.159088 where: bonds (distance) C4'-P energy: -38.347 bonds (distance) P-C4' energy: -42.783 flat angles C4'-P-C4' energy: -42.238 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -45.369 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: 10, replica: 6 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -567.488432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.488432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.801312 (E_RNA) where: Base-Base interactions energy: -387.731 where: short stacking energy: -159.703 Base-Backbone interact. energy: -0.772 local terms energy: -181.298428 where: bonds (distance) C4'-P energy: -44.088 bonds (distance) P-C4' energy: -36.684 flat angles C4'-P-C4' energy: -42.768 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -38.370 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: 7 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -840.588190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.588190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.967249 (E_RNA) where: Base-Base interactions energy: -572.289 where: short stacking energy: -250.415 Base-Backbone interact. energy: -0.967 local terms energy: -269.711131 where: bonds (distance) C4'-P energy: -45.886 bonds (distance) P-C4' energy: -51.495 flat angles C4'-P-C4' energy: -55.301 flat angles P-C4'-P energy: -34.587 tors. eta vs tors. theta energy: -82.442 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: 2, replica: 4 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -783.464572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.464572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.501603 (E_RNA) where: Base-Base interactions energy: -528.724 where: short stacking energy: -215.871 Base-Backbone interact. energy: -0.622 local terms energy: -254.155585 where: bonds (distance) C4'-P energy: -45.744 bonds (distance) P-C4' energy: -45.739 flat angles C4'-P-C4' energy: -53.492 flat angles P-C4'-P energy: -37.908 tors. eta vs tors. theta energy: -71.273 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -775.629799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.629799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.691781 (E_RNA) where: Base-Base interactions energy: -542.528 where: short stacking energy: -214.686 Base-Backbone interact. energy: -0.973 local terms energy: -233.190326 where: bonds (distance) C4'-P energy: -34.191 bonds (distance) P-C4' energy: -41.302 flat angles C4'-P-C4' energy: -55.977 flat angles P-C4'-P energy: -35.444 tors. eta vs tors. theta energy: -66.276 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: 4, replica: 5 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -714.151079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.151079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.633754 (E_RNA) where: Base-Base interactions energy: -477.078 where: short stacking energy: -189.602 Base-Backbone interact. energy: -0.116 local terms energy: -237.439840 where: bonds (distance) C4'-P energy: -43.875 bonds (distance) P-C4' energy: -48.729 flat angles C4'-P-C4' energy: -47.058 flat angles P-C4'-P energy: -32.182 tors. eta vs tors. theta energy: -65.596 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -667.447923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.447923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.339762 (E_RNA) where: Base-Base interactions energy: -446.464 where: short stacking energy: -198.464 Base-Backbone interact. energy: -0.083 local terms energy: -222.792409 where: bonds (distance) C4'-P energy: -43.520 bonds (distance) P-C4' energy: -44.950 flat angles C4'-P-C4' energy: -42.967 flat angles P-C4'-P energy: -31.114 tors. eta vs tors. theta energy: -60.242 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: 6, replica: 10 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -635.736276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.736276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.233447 (E_RNA) where: Base-Base interactions energy: -431.453 where: short stacking energy: -179.215 Base-Backbone interact. energy: 1.073 local terms energy: -206.853164 where: bonds (distance) C4'-P energy: -43.143 bonds (distance) P-C4' energy: -32.231 flat angles C4'-P-C4' energy: -48.329 flat angles P-C4'-P energy: -36.847 tors. eta vs tors. theta energy: -46.303 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: 49 Temperature: 1.200000 Total energy: -635.401263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.401263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.402907 (E_RNA) where: Base-Base interactions energy: -421.986 where: short stacking energy: -176.418 Base-Backbone interact. energy: 1.974 local terms energy: -217.390987 where: bonds (distance) C4'-P energy: -49.497 bonds (distance) P-C4' energy: -38.857 flat angles C4'-P-C4' energy: -43.532 flat angles P-C4'-P energy: -32.389 tors. eta vs tors. theta energy: -53.117 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: 8, replica: 8 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -602.351603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.351603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.205383 (E_RNA) where: Base-Base interactions energy: -398.970 where: short stacking energy: -162.504 Base-Backbone interact. energy: 1.073 local terms energy: -206.308084 where: bonds (distance) C4'-P energy: -41.827 bonds (distance) P-C4' energy: -40.995 flat angles C4'-P-C4' energy: -49.705 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -50.791 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: 9, replica: 2 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -591.882465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.882465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.840540 (E_RNA) where: Base-Base interactions energy: -407.088 where: short stacking energy: -161.757 Base-Backbone interact. energy: -0.841 local terms energy: -184.912302 where: bonds (distance) C4'-P energy: -35.455 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -43.252 flat angles P-C4'-P energy: -31.323 tors. eta vs tors. theta energy: -48.849 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -577.118487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.118487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.097562 (E_RNA) where: Base-Base interactions energy: -388.886 where: short stacking energy: -175.965 Base-Backbone interact. energy: -0.376 local terms energy: -189.834718 where: bonds (distance) C4'-P energy: -30.258 bonds (distance) P-C4' energy: -39.045 flat angles C4'-P-C4' energy: -46.776 flat angles P-C4'-P energy: -26.542 tors. eta vs tors. theta energy: -47.214 Dist. restrs. and SS energy: 1.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -849.668173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.668173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.331069 (E_RNA) where: Base-Base interactions energy: -595.125 where: short stacking energy: -254.854 Base-Backbone interact. energy: -0.948 local terms energy: -254.258377 where: bonds (distance) C4'-P energy: -42.747 bonds (distance) P-C4' energy: -47.480 flat angles C4'-P-C4' energy: -52.633 flat angles P-C4'-P energy: -32.700 tors. eta vs tors. theta energy: -78.697 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: 2, replica: 4 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -800.028494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.028494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.730902 (E_RNA) where: Base-Base interactions energy: -542.952 where: short stacking energy: -222.180 Base-Backbone interact. energy: -0.918 local terms energy: -256.861526 where: bonds (distance) C4'-P energy: -52.119 bonds (distance) P-C4' energy: -44.220 flat angles C4'-P-C4' energy: -56.462 flat angles P-C4'-P energy: -31.943 tors. eta vs tors. theta energy: -72.117 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: 3 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -789.666449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.666449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.016612 (E_RNA) where: Base-Base interactions energy: -538.483 where: short stacking energy: -221.491 Base-Backbone interact. energy: 1.157 local terms energy: -252.690711 where: bonds (distance) C4'-P energy: -44.411 bonds (distance) P-C4' energy: -49.529 flat angles C4'-P-C4' energy: -50.826 flat angles P-C4'-P energy: -37.342 tors. eta vs tors. theta energy: -70.583 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: 5 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -704.162386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.162386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.782349 (E_RNA) where: Base-Base interactions energy: -468.923 where: short stacking energy: -206.907 Base-Backbone interact. energy: -1.167 local terms energy: -234.693066 where: bonds (distance) C4'-P energy: -45.279 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -46.122 flat angles P-C4'-P energy: -31.797 tors. eta vs tors. theta energy: -63.557 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: 10 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -659.337872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.337872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.724969 (E_RNA) where: Base-Base interactions energy: -429.014 where: short stacking energy: -178.311 Base-Backbone interact. energy: -1.065 local terms energy: -230.646623 where: bonds (distance) C4'-P energy: -48.551 bonds (distance) P-C4' energy: -44.783 flat angles C4'-P-C4' energy: -51.782 flat angles P-C4'-P energy: -29.303 tors. eta vs tors. theta energy: -56.228 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: 6, replica: 1 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -665.746569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.746569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.541171 (E_RNA) where: Base-Base interactions energy: -450.917 where: short stacking energy: -198.381 Base-Backbone interact. energy: -0.762 local terms energy: -214.862685 where: bonds (distance) C4'-P energy: -45.836 bonds (distance) P-C4' energy: -42.437 flat angles C4'-P-C4' energy: -39.710 flat angles P-C4'-P energy: -28.111 tors. eta vs tors. theta energy: -58.769 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: 7, replica: 9 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -633.773782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.773782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.508454 (E_RNA) where: Base-Base interactions energy: -431.022 where: short stacking energy: -176.775 Base-Backbone interact. energy: -1.536 local terms energy: -201.950836 where: bonds (distance) C4'-P energy: -45.234 bonds (distance) P-C4' energy: -37.508 flat angles C4'-P-C4' energy: -42.520 flat angles P-C4'-P energy: -27.249 tors. eta vs tors. theta energy: -49.439 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -646.919108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.919108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.243575 (E_RNA) where: Base-Base interactions energy: -440.114 where: short stacking energy: -188.704 Base-Backbone interact. energy: -1.208 local terms energy: -206.921980 where: bonds (distance) C4'-P energy: -30.311 bonds (distance) P-C4' energy: -46.977 flat angles C4'-P-C4' energy: -37.345 flat angles P-C4'-P energy: -34.604 tors. eta vs tors. theta energy: -57.686 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -606.873233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.873233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.892821 (E_RNA) where: Base-Base interactions energy: -413.347 where: short stacking energy: -171.310 Base-Backbone interact. energy: -0.383 local terms energy: -194.162412 where: bonds (distance) C4'-P energy: -40.183 bonds (distance) P-C4' energy: -39.239 flat angles C4'-P-C4' energy: -49.246 flat angles P-C4'-P energy: -14.246 tors. eta vs tors. theta energy: -51.248 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: 10, replica: 6 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -592.099902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.099902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.341331 (E_RNA) where: Base-Base interactions energy: -407.167 where: short stacking energy: -182.621 Base-Backbone interact. energy: -0.230 local terms energy: -186.944595 where: bonds (distance) C4'-P energy: -30.724 bonds (distance) P-C4' energy: -41.439 flat angles C4'-P-C4' energy: -41.637 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -55.234 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: 1, replica: 7 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -839.348555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.348555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.405687 (E_RNA) where: Base-Base interactions energy: -566.056 where: short stacking energy: -242.494 Base-Backbone interact. energy: -0.548 local terms energy: -274.801226 where: bonds (distance) C4'-P energy: -49.461 bonds (distance) P-C4' energy: -53.716 flat angles C4'-P-C4' energy: -53.284 flat angles P-C4'-P energy: -34.349 tors. eta vs tors. theta energy: -83.991 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: 4 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -792.306856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.306856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.905129 (E_RNA) where: Base-Base interactions energy: -542.018 where: short stacking energy: -222.714 Base-Backbone interact. energy: -0.563 local terms energy: -251.323982 where: bonds (distance) C4'-P energy: -43.329 bonds (distance) P-C4' energy: -48.736 flat angles C4'-P-C4' energy: -55.817 flat angles P-C4'-P energy: -31.856 tors. eta vs tors. theta energy: -71.587 Dist. restrs. and SS energy: 1.598 (S_DIST_RNA) chem. 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: -770.198811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.198811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.941581 (E_RNA) where: Base-Base interactions energy: -515.241 where: short stacking energy: -224.761 Base-Backbone interact. energy: -1.665 local terms energy: -254.036049 where: bonds (distance) C4'-P energy: -45.283 bonds (distance) P-C4' energy: -47.520 flat angles C4'-P-C4' energy: -54.341 flat angles P-C4'-P energy: -36.837 tors. eta vs tors. theta energy: -70.056 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -690.862193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.862193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.067205 (E_RNA) where: Base-Base interactions energy: -460.585 where: short stacking energy: -212.654 Base-Backbone interact. energy: 0.024 local terms energy: -232.506114 where: bonds (distance) C4'-P energy: -40.986 bonds (distance) P-C4' energy: -41.751 flat angles C4'-P-C4' energy: -49.775 flat angles P-C4'-P energy: -34.404 tors. eta vs tors. theta energy: -65.590 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: 5, replica: 5 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -676.663098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.663098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.475736 (E_RNA) where: Base-Base interactions energy: -453.166 where: short stacking energy: -194.550 Base-Backbone interact. energy: 0.894 local terms energy: -225.203920 where: bonds (distance) C4'-P energy: -44.340 bonds (distance) P-C4' energy: -47.106 flat angles C4'-P-C4' energy: -40.727 flat angles P-C4'-P energy: -33.152 tors. eta vs tors. theta energy: -59.879 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: 6, replica: 9 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -645.640427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.640427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.370308 (E_RNA) where: Base-Base interactions energy: -450.754 where: short stacking energy: -196.573 Base-Backbone interact. energy: -0.092 local terms energy: -198.525004 where: bonds (distance) C4'-P energy: -32.741 bonds (distance) P-C4' energy: -41.633 flat angles C4'-P-C4' energy: -43.245 flat angles P-C4'-P energy: -28.710 tors. eta vs tors. theta energy: -52.195 Dist. restrs. and SS energy: 3.730 (S_DIST_RNA) chem. 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: -637.587915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.587915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.284755 (E_RNA) where: Base-Base interactions energy: -425.849 where: short stacking energy: -191.979 Base-Backbone interact. energy: -0.883 local terms energy: -211.552361 where: bonds (distance) C4'-P energy: -43.084 bonds (distance) P-C4' energy: -38.852 flat angles C4'-P-C4' energy: -44.099 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -59.747 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: 8 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -650.227300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.227300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.334716 (E_RNA) where: Base-Base interactions energy: -445.875 where: short stacking energy: -187.423 Base-Backbone interact. energy: -0.726 local terms energy: -204.733377 where: bonds (distance) C4'-P energy: -38.973 bonds (distance) P-C4' energy: -38.562 flat angles C4'-P-C4' energy: -39.689 flat angles P-C4'-P energy: -32.010 tors. eta vs tors. theta energy: -55.499 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: 2 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -591.609672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.609672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.854744 (E_RNA) where: Base-Base interactions energy: -388.144 where: short stacking energy: -162.240 Base-Backbone interact. energy: 0.894 local terms energy: -205.605334 where: bonds (distance) C4'-P energy: -46.527 bonds (distance) P-C4' energy: -38.398 flat angles C4'-P-C4' energy: -43.643 flat angles P-C4'-P energy: -27.049 tors. eta vs tors. theta energy: -49.988 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: 10, replica: 6 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -565.064990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.064990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.178382 (E_RNA) where: Base-Base interactions energy: -383.506 where: short stacking energy: -162.031 Base-Backbone interact. energy: -2.277 local terms energy: -180.395813 where: bonds (distance) C4'-P energy: -43.911 bonds (distance) P-C4' energy: -39.868 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -43.855 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: 1, replica: 7 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -839.719317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.719317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.313420 (E_RNA) where: Base-Base interactions energy: -570.275 where: short stacking energy: -250.108 Base-Backbone interact. energy: -1.122 local terms energy: -269.916366 where: bonds (distance) C4'-P energy: -46.515 bonds (distance) P-C4' energy: -44.481 flat angles C4'-P-C4' energy: -56.047 flat angles P-C4'-P energy: -40.229 tors. eta vs tors. theta energy: -82.644 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: 2, replica: 4 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -804.619386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.619386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.044949 (E_RNA) where: Base-Base interactions energy: -554.831 where: short stacking energy: -225.268 Base-Backbone interact. energy: -0.246 local terms energy: -249.967341 where: bonds (distance) C4'-P energy: -52.054 bonds (distance) P-C4' energy: -40.995 flat angles C4'-P-C4' energy: -52.326 flat angles P-C4'-P energy: -32.855 tors. eta vs tors. theta energy: -71.737 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -719.635770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.635770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.219182 (E_RNA) where: Base-Base interactions energy: -487.255 where: short stacking energy: -216.568 Base-Backbone interact. energy: -0.098 local terms energy: -233.865839 where: bonds (distance) C4'-P energy: -37.869 bonds (distance) P-C4' energy: -43.114 flat angles C4'-P-C4' energy: -51.147 flat angles P-C4'-P energy: -35.398 tors. eta vs tors. theta energy: -66.338 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: 4, replica: 3 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -737.266406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.266406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.876271 (E_RNA) where: Base-Base interactions energy: -518.548 where: short stacking energy: -236.416 Base-Backbone interact. energy: -0.437 local terms energy: -218.890729 where: bonds (distance) C4'-P energy: -37.734 bonds (distance) P-C4' energy: -40.734 flat angles C4'-P-C4' energy: -54.517 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -63.564 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: 5, replica: 9 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -674.256602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.256602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.416554 (E_RNA) where: Base-Base interactions energy: -465.833 where: short stacking energy: -196.578 Base-Backbone interact. energy: -0.232 local terms energy: -209.352041 where: bonds (distance) C4'-P energy: -30.943 bonds (distance) P-C4' energy: -41.963 flat angles C4'-P-C4' energy: -51.519 flat angles P-C4'-P energy: -29.710 tors. eta vs tors. theta energy: -55.217 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: 6, replica: 5 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -668.547769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.547769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.225702 (E_RNA) where: Base-Base interactions energy: -446.812 where: short stacking energy: -196.969 Base-Backbone interact. energy: 1.795 local terms energy: -224.209213 where: bonds (distance) C4'-P energy: -38.955 bonds (distance) P-C4' energy: -37.059 flat angles C4'-P-C4' energy: -53.857 flat angles P-C4'-P energy: -37.127 tors. eta vs tors. theta energy: -57.210 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: 7, replica: 1 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -649.124072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.124072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.765649 (E_RNA) where: Base-Base interactions energy: -445.139 where: short stacking energy: -211.985 Base-Backbone interact. energy: -0.430 local terms energy: -204.197003 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -39.715 flat angles C4'-P-C4' energy: -44.286 flat angles P-C4'-P energy: -35.106 tors. eta vs tors. theta energy: -57.979 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: 8, replica: 8 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -610.410837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.410837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.588975 (E_RNA) where: Base-Base interactions energy: -426.133 where: short stacking energy: -168.233 Base-Backbone interact. energy: -0.852 local terms energy: -184.603855 where: bonds (distance) C4'-P energy: -33.739 bonds (distance) P-C4' energy: -40.793 flat angles C4'-P-C4' energy: -43.876 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -47.169 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: 9, replica: 6 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -578.495974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.495974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.470394 (E_RNA) where: Base-Base interactions energy: -384.239 where: short stacking energy: -170.215 Base-Backbone interact. energy: -0.621 local terms energy: -194.611220 where: bonds (distance) C4'-P energy: -39.921 bonds (distance) P-C4' energy: -39.972 flat angles C4'-P-C4' energy: -35.812 flat angles P-C4'-P energy: -36.661 tors. eta vs tors. theta energy: -42.244 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -604.199555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.199555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.894604 (E_RNA) where: Base-Base interactions energy: -394.489 where: short stacking energy: -169.215 Base-Backbone interact. energy: -0.926 local terms energy: -211.479621 where: bonds (distance) C4'-P energy: -45.325 bonds (distance) P-C4' energy: -43.519 flat angles C4'-P-C4' energy: -36.301 flat angles P-C4'-P energy: -30.606 tors. eta vs tors. theta energy: -55.728 Dist. restrs. and SS energy: 2.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -833.982865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.982865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.668979 (E_RNA) where: Base-Base interactions energy: -563.809 where: short stacking energy: -247.716 Base-Backbone interact. energy: -0.625 local terms energy: -271.235400 where: bonds (distance) C4'-P energy: -45.810 bonds (distance) P-C4' energy: -48.938 flat angles C4'-P-C4' energy: -58.785 flat angles P-C4'-P energy: -35.542 tors. eta vs tors. theta energy: -82.161 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: 2, replica: 4 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -791.855814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.855814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.435452 (E_RNA) where: Base-Base interactions energy: -540.364 where: short stacking energy: -217.749 Base-Backbone interact. energy: -1.038 local terms energy: -251.033396 where: bonds (distance) C4'-P energy: -48.530 bonds (distance) P-C4' energy: -45.464 flat angles C4'-P-C4' energy: -54.058 flat angles P-C4'-P energy: -35.007 tors. eta vs tors. theta energy: -67.974 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: 3, replica: 10 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -717.379706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.379706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.898519 (E_RNA) where: Base-Base interactions energy: -482.875 where: short stacking energy: -211.213 Base-Backbone interact. energy: -1.246 local terms energy: -234.777148 where: bonds (distance) C4'-P energy: -47.739 bonds (distance) P-C4' energy: -39.763 flat angles C4'-P-C4' energy: -51.034 flat angles P-C4'-P energy: -33.469 tors. eta vs tors. theta energy: -62.772 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: 9 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -705.699810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.699810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.948123 (E_RNA) where: Base-Base interactions energy: -484.044 where: short stacking energy: -218.851 Base-Backbone interact. energy: -0.600 local terms energy: -222.304036 where: bonds (distance) C4'-P energy: -33.735 bonds (distance) P-C4' energy: -42.775 flat angles C4'-P-C4' energy: -48.425 flat angles P-C4'-P energy: -31.404 tors. eta vs tors. theta energy: -65.964 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: 5, replica: 3 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -737.929316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.929316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.268495 (E_RNA) where: Base-Base interactions energy: -503.360 where: short stacking energy: -219.561 Base-Backbone interact. energy: -4.272 local terms energy: -231.636780 where: bonds (distance) C4'-P energy: -37.116 bonds (distance) P-C4' energy: -41.526 flat angles C4'-P-C4' energy: -50.702 flat angles P-C4'-P energy: -34.757 tors. eta vs tors. theta energy: -67.537 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: 6, replica: 1 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -658.225292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.225292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.617446 (E_RNA) where: Base-Base interactions energy: -458.581 where: short stacking energy: -197.550 Base-Backbone interact. energy: -0.582 local terms energy: -200.454873 where: bonds (distance) C4'-P energy: -36.447 bonds (distance) P-C4' energy: -35.720 flat angles C4'-P-C4' energy: -42.749 flat angles P-C4'-P energy: -27.954 tors. eta vs tors. theta energy: -57.584 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -627.027234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.027234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.376195 (E_RNA) where: Base-Base interactions energy: -422.425 where: short stacking energy: -175.981 Base-Backbone interact. energy: -1.146 local terms energy: -206.805369 where: bonds (distance) C4'-P energy: -43.989 bonds (distance) P-C4' energy: -46.947 flat angles C4'-P-C4' energy: -39.657 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -51.233 Dist. restrs. and SS energy: 3.349 (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: 6 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -592.118628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.118628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.894422 (E_RNA) where: Base-Base interactions energy: -403.338 where: short stacking energy: -168.644 Base-Backbone interact. energy: 1.679 local terms energy: -192.236238 where: bonds (distance) C4'-P energy: -47.262 bonds (distance) P-C4' energy: -38.531 flat angles C4'-P-C4' energy: -37.343 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -48.332 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: 9, replica: 8 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -650.666016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.666016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.106767 (E_RNA) where: Base-Base interactions energy: -449.060 where: short stacking energy: -187.519 Base-Backbone interact. energy: -0.131 local terms energy: -202.915384 where: bonds (distance) C4'-P energy: -34.389 bonds (distance) P-C4' energy: -36.096 flat angles C4'-P-C4' energy: -42.989 flat angles P-C4'-P energy: -30.538 tors. eta vs tors. theta energy: -58.903 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: 10, replica: 2 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -597.546513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.546513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.301775 (E_RNA) where: Base-Base interactions energy: -393.638 where: short stacking energy: -167.098 Base-Backbone interact. energy: -0.466 local terms energy: -205.197919 where: bonds (distance) C4'-P energy: -43.912 bonds (distance) P-C4' energy: -35.279 flat angles C4'-P-C4' energy: -41.610 flat angles P-C4'-P energy: -31.354 tors. eta vs tors. theta energy: -53.043 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: 1, replica: 4 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -792.681979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.681979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.959013 (E_RNA) where: Base-Base interactions energy: -550.683 where: short stacking energy: -236.188 Base-Backbone interact. energy: -0.699 local terms energy: -242.576840 where: bonds (distance) C4'-P energy: -45.903 bonds (distance) P-C4' energy: -41.314 flat angles C4'-P-C4' energy: -53.294 flat angles P-C4'-P energy: -34.543 tors. eta vs tors. theta energy: -67.524 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: 7 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -797.060542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.060542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.603857 (E_RNA) where: Base-Base interactions energy: -553.107 where: short stacking energy: -231.736 Base-Backbone interact. energy: -0.893 local terms energy: -243.604167 where: bonds (distance) C4'-P energy: -48.035 bonds (distance) P-C4' energy: -44.215 flat angles C4'-P-C4' energy: -58.333 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -68.606 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: 3, replica: 9 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -722.470863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.470863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.776944 (E_RNA) where: Base-Base interactions energy: -484.287 where: short stacking energy: -195.049 Base-Backbone interact. energy: -0.508 local terms energy: -238.981842 where: bonds (distance) C4'-P energy: -49.582 bonds (distance) P-C4' energy: -42.896 flat angles C4'-P-C4' energy: -52.353 flat angles P-C4'-P energy: -37.644 tors. eta vs tors. theta energy: -56.507 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: 4, replica: 10 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -694.883786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.883786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.982333 (E_RNA) where: Base-Base interactions energy: -480.144 where: short stacking energy: -201.229 Base-Backbone interact. energy: -0.740 local terms energy: -216.098552 where: bonds (distance) C4'-P energy: -42.118 bonds (distance) P-C4' energy: -40.229 flat angles C4'-P-C4' energy: -47.875 flat angles P-C4'-P energy: -33.279 tors. eta vs tors. theta energy: -52.597 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: 5, replica: 3 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -737.118603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.118603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.800786 (E_RNA) where: Base-Base interactions energy: -507.650 where: short stacking energy: -205.689 Base-Backbone interact. energy: -0.877 local terms energy: -231.273670 where: bonds (distance) C4'-P energy: -49.353 bonds (distance) P-C4' energy: -45.547 flat angles C4'-P-C4' energy: -48.064 flat angles P-C4'-P energy: -34.313 tors. eta vs tors. theta energy: -53.997 Dist. restrs. and SS energy: 2.682 (S_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: 54 Temperature: 1.150000 Total energy: -685.926899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.926899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.792248 (E_RNA) where: Base-Base interactions energy: -459.533 where: short stacking energy: -212.991 Base-Backbone interact. energy: 2.785 local terms energy: -230.043890 where: bonds (distance) C4'-P energy: -43.595 bonds (distance) P-C4' energy: -48.677 flat angles C4'-P-C4' energy: -42.972 flat angles P-C4'-P energy: -30.003 tors. eta vs tors. theta energy: -64.797 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: 7, replica: 5 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -620.007846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.007846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.514378 (E_RNA) where: Base-Base interactions energy: -424.499 where: short stacking energy: -172.711 Base-Backbone interact. energy: 2.360 local terms energy: -199.375196 where: bonds (distance) C4'-P energy: -42.148 bonds (distance) P-C4' energy: -34.651 flat angles C4'-P-C4' energy: -50.329 flat angles P-C4'-P energy: -26.582 tors. eta vs tors. theta energy: -45.665 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: 54 Temperature: 1.250000 Total energy: -596.906163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.906163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.173950 (E_RNA) where: Base-Base interactions energy: -392.021 where: short stacking energy: -166.307 Base-Backbone interact. energy: 1.194 local terms energy: -206.346673 where: bonds (distance) C4'-P energy: -36.133 bonds (distance) P-C4' energy: -37.527 flat angles C4'-P-C4' energy: -49.392 flat angles P-C4'-P energy: -30.463 tors. eta vs tors. theta energy: -52.832 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: 9, replica: 2 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -599.174178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.174178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.113766 (E_RNA) where: Base-Base interactions energy: -409.698 where: short stacking energy: -167.584 Base-Backbone interact. energy: -0.138 local terms energy: -190.277952 where: bonds (distance) C4'-P energy: -32.317 bonds (distance) P-C4' energy: -38.815 flat angles C4'-P-C4' energy: -44.011 flat angles P-C4'-P energy: -27.467 tors. eta vs tors. theta energy: -47.667 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: 10, replica: 8 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -579.861055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.861055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.408667 (E_RNA) where: Base-Base interactions energy: -399.194 where: short stacking energy: -165.662 Base-Backbone interact. energy: -0.874 local terms energy: -182.340470 where: bonds (distance) C4'-P energy: -43.680 bonds (distance) P-C4' energy: -34.861 flat angles C4'-P-C4' energy: -41.859 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -41.172 Dist. restrs. and SS energy: 2.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -811.889579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.889579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.264000 (E_RNA) where: Base-Base interactions energy: -547.534 where: short stacking energy: -248.553 Base-Backbone interact. energy: -1.376 local terms energy: -264.353243 where: bonds (distance) C4'-P energy: -49.763 bonds (distance) P-C4' energy: -49.281 flat angles C4'-P-C4' energy: -54.076 flat angles P-C4'-P energy: -35.868 tors. eta vs tors. theta energy: -75.364 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -807.252877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.252877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.740463 (E_RNA) where: Base-Base interactions energy: -562.720 where: short stacking energy: -222.065 Base-Backbone interact. energy: 3.482 local terms energy: -249.501535 where: bonds (distance) C4'-P energy: -46.817 bonds (distance) P-C4' energy: -47.646 flat angles C4'-P-C4' energy: -50.232 flat angles P-C4'-P energy: -31.399 tors. eta vs tors. theta energy: -73.409 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: 9 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -724.518259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.518259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.556106 (E_RNA) where: Base-Base interactions energy: -486.151 where: short stacking energy: -226.283 Base-Backbone interact. energy: 0.425 local terms energy: -239.829963 where: bonds (distance) C4'-P energy: -37.810 bonds (distance) P-C4' energy: -54.613 flat angles C4'-P-C4' energy: -47.767 flat angles P-C4'-P energy: -33.581 tors. eta vs tors. theta energy: -66.059 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: 4, replica: 3 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -724.071616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.071616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.837233 (E_RNA) where: Base-Base interactions energy: -488.130 where: short stacking energy: -196.983 Base-Backbone interact. energy: -1.725 local terms energy: -235.981568 where: bonds (distance) C4'-P energy: -55.289 bonds (distance) P-C4' energy: -49.546 flat angles C4'-P-C4' energy: -49.661 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -58.254 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: 5, replica: 10 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -697.688410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.688410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.771885 (E_RNA) where: Base-Base interactions energy: -467.512 where: short stacking energy: -201.090 Base-Backbone interact. energy: -0.495 local terms energy: -231.764513 where: bonds (distance) C4'-P energy: -37.368 bonds (distance) P-C4' energy: -48.195 flat angles C4'-P-C4' energy: -47.702 flat angles P-C4'-P energy: -43.303 tors. eta vs tors. theta energy: -55.196 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: 6, replica: 1 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -658.578849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.578849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.068510 (E_RNA) where: Base-Base interactions energy: -435.302 where: short stacking energy: -202.313 Base-Backbone interact. energy: 0.353 local terms energy: -225.119568 where: bonds (distance) C4'-P energy: -37.534 bonds (distance) P-C4' energy: -43.739 flat angles C4'-P-C4' energy: -49.659 flat angles P-C4'-P energy: -28.415 tors. eta vs tors. theta energy: -65.773 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: 5 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -630.426869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.426869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.485624 (E_RNA) where: Base-Base interactions energy: -413.210 where: short stacking energy: -179.569 Base-Backbone interact. energy: 1.586 local terms energy: -220.861525 where: bonds (distance) C4'-P energy: -33.137 bonds (distance) P-C4' energy: -48.908 flat angles C4'-P-C4' energy: -44.034 flat angles P-C4'-P energy: -38.469 tors. eta vs tors. theta energy: -56.315 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: 2 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -611.433825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.433825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.865246 (E_RNA) where: Base-Base interactions energy: -414.533 where: short stacking energy: -187.449 Base-Backbone interact. energy: -0.592 local terms energy: -197.740738 where: bonds (distance) C4'-P energy: -39.177 bonds (distance) P-C4' energy: -40.755 flat angles C4'-P-C4' energy: -40.036 flat angles P-C4'-P energy: -26.256 tors. eta vs tors. theta energy: -51.517 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: 9, replica: 6 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -591.462492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.462492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.865455 (E_RNA) where: Base-Base interactions energy: -387.832 where: short stacking energy: -166.557 Base-Backbone interact. energy: 0.348 local terms energy: -206.381503 where: bonds (distance) C4'-P energy: -43.364 bonds (distance) P-C4' energy: -41.445 flat angles C4'-P-C4' energy: -46.728 flat angles P-C4'-P energy: -28.428 tors. eta vs tors. theta energy: -46.416 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: 10, replica: 8 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -572.669558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.669558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.520826 (E_RNA) where: Base-Base interactions energy: -385.168 where: short stacking energy: -160.165 Base-Backbone interact. energy: 1.681 local terms energy: -192.033689 where: bonds (distance) C4'-P energy: -34.175 bonds (distance) P-C4' energy: -39.212 flat angles C4'-P-C4' energy: -46.567 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -47.684 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: 1, replica: 7 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -826.216135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.216135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.100202 (E_RNA) where: Base-Base interactions energy: -570.566 where: short stacking energy: -243.598 Base-Backbone interact. energy: -0.739 local terms energy: -255.795067 where: bonds (distance) C4'-P energy: -43.986 bonds (distance) P-C4' energy: -48.975 flat angles C4'-P-C4' energy: -52.069 flat angles P-C4'-P energy: -34.033 tors. eta vs tors. theta energy: -76.732 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: 2, replica: 4 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -778.005727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.005727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.146283 (E_RNA) where: Base-Base interactions energy: -523.111 where: short stacking energy: -221.997 Base-Backbone interact. energy: -0.194 local terms energy: -255.841293 where: bonds (distance) C4'-P energy: -49.568 bonds (distance) P-C4' energy: -41.391 flat angles C4'-P-C4' energy: -54.656 flat angles P-C4'-P energy: -36.330 tors. eta vs tors. theta energy: -73.896 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: 3, replica: 3 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -740.235851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.235851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.788212 (E_RNA) where: Base-Base interactions energy: -503.938 where: short stacking energy: -220.342 Base-Backbone interact. energy: -1.882 local terms energy: -235.968920 where: bonds (distance) C4'-P energy: -44.559 bonds (distance) P-C4' energy: -39.954 flat angles C4'-P-C4' energy: -48.093 flat angles P-C4'-P energy: -37.057 tors. eta vs tors. theta energy: -66.305 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: 4, replica: 9 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -695.504472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.504472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.546746 (E_RNA) where: Base-Base interactions energy: -458.187 where: short stacking energy: -202.259 Base-Backbone interact. energy: -0.416 local terms energy: -238.943163 where: bonds (distance) C4'-P energy: -40.429 bonds (distance) P-C4' energy: -44.352 flat angles C4'-P-C4' energy: -57.043 flat angles P-C4'-P energy: -35.762 tors. eta vs tors. theta energy: -61.358 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: 5, replica: 1 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -683.574433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.574433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.605968 (E_RNA) where: Base-Base interactions energy: -459.686 where: short stacking energy: -208.719 Base-Backbone interact. energy: 1.535 local terms energy: -227.454517 where: bonds (distance) C4'-P energy: -36.757 bonds (distance) P-C4' energy: -45.196 flat angles C4'-P-C4' energy: -46.873 flat angles P-C4'-P energy: -28.712 tors. eta vs tors. theta energy: -69.917 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: 6, replica: 10 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -637.397277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.397277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.935291 (E_RNA) where: Base-Base interactions energy: -432.423 where: short stacking energy: -187.373 Base-Backbone interact. energy: -1.241 local terms energy: -205.271732 where: bonds (distance) C4'-P energy: -40.065 bonds (distance) P-C4' energy: -35.647 flat angles C4'-P-C4' energy: -51.093 flat angles P-C4'-P energy: -26.260 tors. eta vs tors. theta energy: -52.207 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: 7, replica: 5 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -635.786882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.786882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.275694 (E_RNA) where: Base-Base interactions energy: -424.650 where: short stacking energy: -192.857 Base-Backbone interact. energy: -0.644 local terms energy: -212.981992 where: bonds (distance) C4'-P energy: -39.806 bonds (distance) P-C4' energy: -41.538 flat angles C4'-P-C4' energy: -48.738 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -57.441 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: 8, replica: 2 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -633.521957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.521957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.809382 (E_RNA) where: Base-Base interactions energy: -419.967 where: short stacking energy: -181.830 Base-Backbone interact. energy: -0.391 local terms energy: -214.451776 where: bonds (distance) C4'-P energy: -42.003 bonds (distance) P-C4' energy: -36.226 flat angles C4'-P-C4' energy: -50.378 flat angles P-C4'-P energy: -27.347 tors. eta vs tors. theta energy: -58.497 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: 9, replica: 6 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -587.245884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.245884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.050325 (E_RNA) where: Base-Base interactions energy: -398.695 where: short stacking energy: -167.795 Base-Backbone interact. energy: -0.750 local terms energy: -189.605578 where: bonds (distance) C4'-P energy: -33.363 bonds (distance) P-C4' energy: -33.132 flat angles C4'-P-C4' energy: -47.374 flat angles P-C4'-P energy: -29.014 tors. eta vs tors. theta energy: -46.722 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: 10, replica: 8 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -595.368618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.368618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.300396 (E_RNA) where: Base-Base interactions energy: -404.650 where: short stacking energy: -177.572 Base-Backbone interact. energy: -1.272 local terms energy: -191.378175 where: bonds (distance) C4'-P energy: -39.145 bonds (distance) P-C4' energy: -33.144 flat angles C4'-P-C4' energy: -41.913 flat angles P-C4'-P energy: -30.126 tors. eta vs tors. theta energy: -47.051 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: 1, replica: 7 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -814.466509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.466509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.390086 (E_RNA) where: Base-Base interactions energy: -554.611 where: short stacking energy: -244.365 Base-Backbone interact. energy: -0.017 local terms energy: -260.762010 where: bonds (distance) C4'-P energy: -48.903 bonds (distance) P-C4' energy: -53.854 flat angles C4'-P-C4' energy: -52.245 flat angles P-C4'-P energy: -35.569 tors. eta vs tors. theta energy: -70.191 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: 2, replica: 4 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -790.527751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.527751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.850508 (E_RNA) where: Base-Base interactions energy: -539.850 where: short stacking energy: -233.106 Base-Backbone interact. energy: 0.140 local terms energy: -253.140388 where: bonds (distance) C4'-P energy: -45.323 bonds (distance) P-C4' energy: -47.620 flat angles C4'-P-C4' energy: -50.897 flat angles P-C4'-P energy: -33.497 tors. eta vs tors. theta energy: -75.803 Dist. restrs. and SS energy: 2.323 (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: 3 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -738.997484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.997484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.599809 (E_RNA) where: Base-Base interactions energy: -504.676 where: short stacking energy: -214.497 Base-Backbone interact. energy: -1.234 local terms energy: -233.690514 where: bonds (distance) C4'-P energy: -47.961 bonds (distance) P-C4' energy: -44.265 flat angles C4'-P-C4' energy: -51.220 flat angles P-C4'-P energy: -26.752 tors. eta vs tors. theta energy: -63.491 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -684.703619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.703619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.120856 (E_RNA) where: Base-Base interactions energy: -451.710 where: short stacking energy: -200.217 Base-Backbone interact. energy: -0.532 local terms energy: -232.879287 where: bonds (distance) C4'-P energy: -43.763 bonds (distance) P-C4' energy: -44.398 flat angles C4'-P-C4' energy: -50.958 flat angles P-C4'-P energy: -40.804 tors. eta vs tors. theta energy: -52.956 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -676.587222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.587222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.515316 (E_RNA) where: Base-Base interactions energy: -438.142 where: short stacking energy: -179.148 Base-Backbone interact. energy: -0.167 local terms energy: -240.206321 where: bonds (distance) C4'-P energy: -46.872 bonds (distance) P-C4' energy: -45.040 flat angles C4'-P-C4' energy: -56.166 flat angles P-C4'-P energy: -34.600 tors. eta vs tors. theta energy: -57.529 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: 6, replica: 10 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -659.062663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.062663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.904766 (E_RNA) where: Base-Base interactions energy: -444.259 where: short stacking energy: -186.548 Base-Backbone interact. energy: -0.344 local terms energy: -215.300991 where: bonds (distance) C4'-P energy: -44.451 bonds (distance) P-C4' energy: -45.231 flat angles C4'-P-C4' energy: -42.920 flat angles P-C4'-P energy: -27.321 tors. eta vs tors. theta energy: -55.378 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: 5 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -604.162231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.162231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.934209 (E_RNA) where: Base-Base interactions energy: -407.818 where: short stacking energy: -160.179 Base-Backbone interact. energy: 0.919 local terms energy: -200.035264 where: bonds (distance) C4'-P energy: -40.657 bonds (distance) P-C4' energy: -37.851 flat angles C4'-P-C4' energy: -44.007 flat angles P-C4'-P energy: -31.619 tors. eta vs tors. theta energy: -45.901 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: 57 Temperature: 1.250000 Total energy: -625.747225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.747225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.255624 (E_RNA) where: Base-Base interactions energy: -416.337 where: short stacking energy: -184.829 Base-Backbone interact. energy: 0.596 local terms energy: -210.514754 where: bonds (distance) C4'-P energy: -38.360 bonds (distance) P-C4' energy: -37.446 flat angles C4'-P-C4' energy: -52.162 flat angles P-C4'-P energy: -26.804 tors. eta vs tors. theta energy: -55.742 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: 57 Temperature: 1.300000 Total energy: -603.579822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.579822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.164302 (E_RNA) where: Base-Base interactions energy: -418.887 where: short stacking energy: -181.777 Base-Backbone interact. energy: 1.961 local terms energy: -189.238556 where: bonds (distance) C4'-P energy: -45.055 bonds (distance) P-C4' energy: -41.688 flat angles C4'-P-C4' energy: -38.273 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -46.681 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: 10, replica: 8 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -588.335947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.335947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.664011 (E_RNA) where: Base-Base interactions energy: -392.953 where: short stacking energy: -157.016 Base-Backbone interact. energy: -0.033 local terms energy: -195.677935 where: bonds (distance) C4'-P energy: -44.642 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -50.556 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -54.698 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: 1, replica: 4 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -822.713435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.713435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.295801 (E_RNA) where: Base-Base interactions energy: -566.535 where: short stacking energy: -241.422 Base-Backbone interact. energy: -2.594 local terms energy: -254.167544 where: bonds (distance) C4'-P energy: -43.224 bonds (distance) P-C4' energy: -52.069 flat angles C4'-P-C4' energy: -51.266 flat angles P-C4'-P energy: -36.128 tors. eta vs tors. theta energy: -71.480 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: 7 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -794.002649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.002649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.797638 (E_RNA) where: Base-Base interactions energy: -544.266 where: short stacking energy: -240.423 Base-Backbone interact. energy: -1.333 local terms energy: -249.198841 where: bonds (distance) C4'-P energy: -46.874 bonds (distance) P-C4' energy: -39.212 flat angles C4'-P-C4' energy: -52.952 flat angles P-C4'-P energy: -32.391 tors. eta vs tors. theta energy: -77.770 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: 3, replica: 3 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -724.101340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.101340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.819945 (E_RNA) where: Base-Base interactions energy: -489.569 where: short stacking energy: -221.355 Base-Backbone interact. energy: -0.349 local terms energy: -234.902565 where: bonds (distance) C4'-P energy: -49.640 bonds (distance) P-C4' energy: -46.472 flat angles C4'-P-C4' energy: -42.747 flat angles P-C4'-P energy: -31.254 tors. eta vs tors. theta energy: -64.789 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: 4, replica: 9 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -693.662008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.662008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.785287 (E_RNA) where: Base-Base interactions energy: -453.948 where: short stacking energy: -208.594 Base-Backbone interact. energy: -0.537 local terms energy: -241.300251 where: bonds (distance) C4'-P energy: -45.614 bonds (distance) P-C4' energy: -47.715 flat angles C4'-P-C4' energy: -49.238 flat angles P-C4'-P energy: -30.218 tors. eta vs tors. theta energy: -68.515 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: 5, replica: 1 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -674.298808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.298808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.464164 (E_RNA) where: Base-Base interactions energy: -449.099 where: short stacking energy: -202.012 Base-Backbone interact. energy: -0.366 local terms energy: -226.998811 where: bonds (distance) C4'-P energy: -42.013 bonds (distance) P-C4' energy: -46.693 flat angles C4'-P-C4' energy: -49.598 flat angles P-C4'-P energy: -29.777 tors. eta vs tors. theta energy: -58.918 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: 6, replica: 10 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -641.564550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.564550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.464133 (E_RNA) where: Base-Base interactions energy: -432.720 where: short stacking energy: -175.346 Base-Backbone interact. energy: 0.562 local terms energy: -210.306051 where: bonds (distance) C4'-P energy: -42.081 bonds (distance) P-C4' energy: -39.992 flat angles C4'-P-C4' energy: -46.620 flat angles P-C4'-P energy: -31.073 tors. eta vs tors. theta energy: -50.540 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: 7, replica: 2 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -636.250384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.250384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.724463 (E_RNA) where: Base-Base interactions energy: -419.839 where: short stacking energy: -189.999 Base-Backbone interact. energy: -0.709 local terms energy: -218.176320 where: bonds (distance) C4'-P energy: -34.241 bonds (distance) P-C4' energy: -39.315 flat angles C4'-P-C4' energy: -51.992 flat angles P-C4'-P energy: -36.261 tors. eta vs tors. theta energy: -56.368 Dist. restrs. and SS energy: 2.474 (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: 5 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -606.360648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.360648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.421399 (E_RNA) where: Base-Base interactions energy: -409.417 where: short stacking energy: -175.044 Base-Backbone interact. energy: 5.444 local terms energy: -203.448347 where: bonds (distance) C4'-P energy: -36.121 bonds (distance) P-C4' energy: -43.141 flat angles C4'-P-C4' energy: -48.754 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -51.022 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: 9, replica: 8 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -589.574992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.574992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.599679 (E_RNA) where: Base-Base interactions energy: -398.454 where: short stacking energy: -166.941 Base-Backbone interact. energy: -2.517 local terms energy: -189.628284 where: bonds (distance) C4'-P energy: -43.010 bonds (distance) P-C4' energy: -46.841 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -30.044 tors. eta vs tors. theta energy: -40.489 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -585.022342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.022342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.133067 (E_RNA) where: Base-Base interactions energy: -402.721 where: short stacking energy: -179.056 Base-Backbone interact. energy: 0.659 local terms energy: -185.070118 where: bonds (distance) C4'-P energy: -34.435 bonds (distance) P-C4' energy: -33.192 flat angles C4'-P-C4' energy: -49.117 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -47.644 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: 1, replica: 4 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -819.853423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.853423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.751717 (E_RNA) where: Base-Base interactions energy: -565.842 where: short stacking energy: -245.581 Base-Backbone interact. energy: -1.350 local terms energy: -253.560234 where: bonds (distance) C4'-P energy: -47.023 bonds (distance) P-C4' energy: -44.113 flat angles C4'-P-C4' energy: -51.972 flat angles P-C4'-P energy: -37.107 tors. eta vs tors. theta energy: -73.346 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: 2, replica: 7 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -793.031719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.031719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.140339 (E_RNA) where: Base-Base interactions energy: -537.647 where: short stacking energy: -222.508 Base-Backbone interact. energy: -0.060 local terms energy: -256.433177 where: bonds (distance) C4'-P energy: -50.739 bonds (distance) P-C4' energy: -41.278 flat angles C4'-P-C4' energy: -56.242 flat angles P-C4'-P energy: -33.805 tors. eta vs tors. theta energy: -74.370 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: 3 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -748.869712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.869712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.592110 (E_RNA) where: Base-Base interactions energy: -510.228 where: short stacking energy: -207.618 Base-Backbone interact. energy: 0.312 local terms energy: -240.676546 where: bonds (distance) C4'-P energy: -48.580 bonds (distance) P-C4' energy: -43.637 flat angles C4'-P-C4' energy: -54.619 flat angles P-C4'-P energy: -34.328 tors. eta vs tors. theta energy: -59.513 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: 4, replica: 9 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -691.456821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.456821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.554829 (E_RNA) where: Base-Base interactions energy: -447.539 where: short stacking energy: -199.916 Base-Backbone interact. energy: 0.003 local terms energy: -246.019311 where: bonds (distance) C4'-P energy: -45.392 bonds (distance) P-C4' energy: -53.194 flat angles C4'-P-C4' energy: -49.336 flat angles P-C4'-P energy: -40.634 tors. eta vs tors. theta energy: -57.463 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: 5, replica: 1 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -674.593921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.593921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.884314 (E_RNA) where: Base-Base interactions energy: -448.064 where: short stacking energy: -192.562 Base-Backbone interact. energy: -0.728 local terms energy: -227.092335 where: bonds (distance) C4'-P energy: -44.103 bonds (distance) P-C4' energy: -44.697 flat angles C4'-P-C4' energy: -49.293 flat angles P-C4'-P energy: -34.888 tors. eta vs tors. theta energy: -54.111 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: 6, replica: 10 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -628.235533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.235533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.577352 (E_RNA) where: Base-Base interactions energy: -420.683 where: short stacking energy: -188.081 Base-Backbone interact. energy: 0.293 local terms energy: -209.186634 where: bonds (distance) C4'-P energy: -42.118 bonds (distance) P-C4' energy: -44.210 flat angles C4'-P-C4' energy: -45.668 flat angles P-C4'-P energy: -26.344 tors. eta vs tors. theta energy: -50.848 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: 7, replica: 2 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -629.346125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.346125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.576187 (E_RNA) where: Base-Base interactions energy: -423.415 where: short stacking energy: -196.556 Base-Backbone interact. energy: -0.682 local terms energy: -206.478845 where: bonds (distance) C4'-P energy: -36.945 bonds (distance) P-C4' energy: -44.517 flat angles C4'-P-C4' energy: -46.363 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -54.017 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: 8 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -609.851670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.851670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.607500 (E_RNA) where: Base-Base interactions energy: -408.398 where: short stacking energy: -172.674 Base-Backbone interact. energy: -0.638 local terms energy: -201.570990 where: bonds (distance) C4'-P energy: -29.006 bonds (distance) P-C4' energy: -46.129 flat angles C4'-P-C4' energy: -45.164 flat angles P-C4'-P energy: -28.892 tors. eta vs tors. theta energy: -52.381 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: 5 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -578.033339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.033339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.322513 (E_RNA) where: Base-Base interactions energy: -383.504 where: short stacking energy: -157.697 Base-Backbone interact. energy: -1.438 local terms energy: -194.380085 where: bonds (distance) C4'-P energy: -36.040 bonds (distance) P-C4' energy: -46.957 flat angles C4'-P-C4' energy: -46.597 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -41.727 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: 6 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -578.001772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.001772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.703168 (E_RNA) where: Base-Base interactions energy: -386.555 where: short stacking energy: -171.410 Base-Backbone interact. energy: -1.121 local terms energy: -193.027286 where: bonds (distance) C4'-P energy: -44.682 bonds (distance) P-C4' energy: -41.633 flat angles C4'-P-C4' energy: -36.359 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -47.148 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: 1, replica: 4 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -818.985734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.985734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.941017 (E_RNA) where: Base-Base interactions energy: -562.200 where: short stacking energy: -235.882 Base-Backbone interact. energy: -1.246 local terms energy: -256.495432 where: bonds (distance) C4'-P energy: -43.483 bonds (distance) P-C4' energy: -51.377 flat angles C4'-P-C4' energy: -58.364 flat angles P-C4'-P energy: -33.982 tors. eta vs tors. theta energy: -69.289 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -798.822958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.822958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.415874 (E_RNA) where: Base-Base interactions energy: -543.966 where: short stacking energy: -234.082 Base-Backbone interact. energy: 0.901 local terms energy: -256.350367 where: bonds (distance) C4'-P energy: -44.610 bonds (distance) P-C4' energy: -53.976 flat angles C4'-P-C4' energy: -55.980 flat angles P-C4'-P energy: -36.037 tors. eta vs tors. theta energy: -65.747 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: 3, replica: 3 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -741.518130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.518130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.132014 (E_RNA) where: Base-Base interactions energy: -513.120 where: short stacking energy: -215.240 Base-Backbone interact. energy: 0.045 local terms energy: -230.057351 where: bonds (distance) C4'-P energy: -37.104 bonds (distance) P-C4' energy: -48.421 flat angles C4'-P-C4' energy: -46.646 flat angles P-C4'-P energy: -35.497 tors. eta vs tors. theta energy: -62.390 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: 4, replica: 9 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -678.243808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.243808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.367638 (E_RNA) where: Base-Base interactions energy: -457.294 where: short stacking energy: -191.566 Base-Backbone interact. energy: 0.646 local terms energy: -222.719302 where: bonds (distance) C4'-P energy: -43.913 bonds (distance) P-C4' energy: -42.824 flat angles C4'-P-C4' energy: -41.947 flat angles P-C4'-P energy: -37.969 tors. eta vs tors. theta energy: -56.067 Dist. restrs. and SS energy: 1.124 (S_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: 60 Temperature: 1.100000 Total energy: -662.717603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.717603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.766762 (E_RNA) where: Base-Base interactions energy: -454.972 where: short stacking energy: -196.568 Base-Backbone interact. energy: -0.759 local terms energy: -208.035640 where: bonds (distance) C4'-P energy: -40.280 bonds (distance) P-C4' energy: -35.936 flat angles C4'-P-C4' energy: -44.835 flat angles P-C4'-P energy: -29.106 tors. eta vs tors. theta energy: -57.879 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: 10 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -642.009405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.009405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.228381 (E_RNA) where: Base-Base interactions energy: -420.461 where: short stacking energy: -181.059 Base-Backbone interact. energy: -1.170 local terms energy: -222.598200 where: bonds (distance) C4'-P energy: -36.443 bonds (distance) P-C4' energy: -50.225 flat angles C4'-P-C4' energy: -49.720 flat angles P-C4'-P energy: -33.048 tors. eta vs tors. theta energy: -53.163 Dist. restrs. and SS energy: 2.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -622.433520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.433520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.613118 (E_RNA) where: Base-Base interactions energy: -407.787 where: short stacking energy: -192.805 Base-Backbone interact. energy: -0.813 local terms energy: -216.013817 where: bonds (distance) C4'-P energy: -37.435 bonds (distance) P-C4' energy: -41.358 flat angles C4'-P-C4' energy: -42.207 flat angles P-C4'-P energy: -34.294 tors. eta vs tors. theta energy: -60.719 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: 8, replica: 8 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -611.603682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.603682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.846817 (E_RNA) where: Base-Base interactions energy: -407.323 where: short stacking energy: -169.522 Base-Backbone interact. energy: -1.423 local terms energy: -204.100628 where: bonds (distance) C4'-P energy: -41.420 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -44.093 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -46.883 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: 9, replica: 5 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -625.245783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.245783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.494980 (E_RNA) where: Base-Base interactions energy: -410.918 where: short stacking energy: -188.835 Base-Backbone interact. energy: -0.716 local terms energy: -214.861379 where: bonds (distance) C4'-P energy: -43.869 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -52.200 flat angles P-C4'-P energy: -29.703 tors. eta vs tors. theta energy: -62.760 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -561.559952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.559952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.920668 (E_RNA) where: Base-Base interactions energy: -383.194 where: short stacking energy: -164.934 Base-Backbone interact. energy: 3.682 local terms energy: -183.408959 where: bonds (distance) C4'-P energy: -37.996 bonds (distance) P-C4' energy: -43.664 flat angles C4'-P-C4' energy: -41.167 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -43.281 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: 1, replica: 4 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -824.103811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.103811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.538033 (E_RNA) where: Base-Base interactions energy: -573.856 where: short stacking energy: -231.291 Base-Backbone interact. energy: -1.006 local terms energy: -249.675817 where: bonds (distance) C4'-P energy: -37.510 bonds (distance) P-C4' energy: -50.262 flat angles C4'-P-C4' energy: -52.498 flat angles P-C4'-P energy: -36.173 tors. eta vs tors. theta energy: -73.234 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -789.411133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.411133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.955117 (E_RNA) where: Base-Base interactions energy: -538.802 where: short stacking energy: -227.814 Base-Backbone interact. energy: -0.533 local terms energy: -250.619930 where: bonds (distance) C4'-P energy: -49.635 bonds (distance) P-C4' energy: -46.197 flat angles C4'-P-C4' energy: -45.841 flat angles P-C4'-P energy: -37.323 tors. eta vs tors. theta energy: -71.624 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: 3, replica: 3 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -757.714685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.714685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.483758 (E_RNA) where: Base-Base interactions energy: -521.406 where: short stacking energy: -225.996 Base-Backbone interact. energy: -0.306 local terms energy: -236.771905 where: bonds (distance) C4'-P energy: -43.480 bonds (distance) P-C4' energy: -47.675 flat angles C4'-P-C4' energy: -43.755 flat angles P-C4'-P energy: -32.632 tors. eta vs tors. theta energy: -69.230 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -695.858597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.858597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.376046 (E_RNA) where: Base-Base interactions energy: -456.027 where: short stacking energy: -210.417 Base-Backbone interact. energy: -0.597 local terms energy: -241.751631 where: bonds (distance) C4'-P energy: -40.616 bonds (distance) P-C4' energy: -45.566 flat angles C4'-P-C4' energy: -53.840 flat angles P-C4'-P energy: -33.607 tors. eta vs tors. theta energy: -68.122 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: 5, replica: 1 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -670.544104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.544104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.173390 (E_RNA) where: Base-Base interactions energy: -454.700 where: short stacking energy: -198.868 Base-Backbone interact. energy: -0.109 local terms energy: -218.364555 where: bonds (distance) C4'-P energy: -37.163 bonds (distance) P-C4' energy: -46.088 flat angles C4'-P-C4' energy: -47.219 flat angles P-C4'-P energy: -28.271 tors. eta vs tors. theta energy: -59.624 Dist. restrs. and SS energy: 2.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -618.218182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.218182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.544671 (E_RNA) where: Base-Base interactions energy: -417.399 where: short stacking energy: -180.794 Base-Backbone interact. energy: -2.164 local terms energy: -199.980798 where: bonds (distance) C4'-P energy: -36.938 bonds (distance) P-C4' energy: -43.454 flat angles C4'-P-C4' energy: -46.386 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -49.693 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: 7, replica: 2 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -615.120309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.120309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.168372 (E_RNA) where: Base-Base interactions energy: -404.091 where: short stacking energy: -167.420 Base-Backbone interact. energy: -0.880 local terms energy: -212.196931 where: bonds (distance) C4'-P energy: -39.143 bonds (distance) P-C4' energy: -43.645 flat angles C4'-P-C4' energy: -41.239 flat angles P-C4'-P energy: -32.523 tors. eta vs tors. theta energy: -55.646 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: 8, replica: 5 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -623.123970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.123970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.356324 (E_RNA) where: Base-Base interactions energy: -438.641 where: short stacking energy: -181.200 Base-Backbone interact. energy: -0.924 local terms energy: -184.790930 where: bonds (distance) C4'-P energy: -40.344 bonds (distance) P-C4' energy: -37.314 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -29.457 tors. eta vs tors. theta energy: -45.281 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: 8 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -591.832512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.832512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.805669 (E_RNA) where: Base-Base interactions energy: -399.047 where: short stacking energy: -170.702 Base-Backbone interact. energy: -0.343 local terms energy: -193.415654 where: bonds (distance) C4'-P energy: -35.537 bonds (distance) P-C4' energy: -47.099 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -29.251 tors. eta vs tors. theta energy: -50.615 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -580.797515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.797515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.089570 (E_RNA) where: Base-Base interactions energy: -406.609 where: short stacking energy: -155.319 Base-Backbone interact. energy: 0.445 local terms energy: -175.925597 where: bonds (distance) C4'-P energy: -37.305 bonds (distance) P-C4' energy: -33.648 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -28.771 tors. eta vs tors. theta energy: -47.914 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: 1, replica: 4 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -819.861023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.861023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.121076 (E_RNA) where: Base-Base interactions energy: -552.994 where: short stacking energy: -227.796 Base-Backbone interact. energy: -1.098 local terms energy: -268.028885 where: bonds (distance) C4'-P energy: -44.530 bonds (distance) P-C4' energy: -51.618 flat angles C4'-P-C4' energy: -55.023 flat angles P-C4'-P energy: -36.646 tors. eta vs tors. theta energy: -80.212 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: 2, replica: 7 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -801.734010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.734010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.975977 (E_RNA) where: Base-Base interactions energy: -551.838 where: short stacking energy: -221.879 Base-Backbone interact. energy: -0.406 local terms energy: -250.731402 where: bonds (distance) C4'-P energy: -41.515 bonds (distance) P-C4' energy: -50.993 flat angles C4'-P-C4' energy: -54.957 flat angles P-C4'-P energy: -30.557 tors. eta vs tors. theta energy: -72.710 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: 3 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -756.171388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.171388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.818082 (E_RNA) where: Base-Base interactions energy: -513.541 where: short stacking energy: -215.856 Base-Backbone interact. energy: -0.248 local terms energy: -243.029921 where: bonds (distance) C4'-P energy: -41.597 bonds (distance) P-C4' energy: -47.460 flat angles C4'-P-C4' energy: -52.497 flat angles P-C4'-P energy: -32.715 tors. eta vs tors. theta energy: -68.761 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: 9 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -688.016155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.016155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.638193 (E_RNA) where: Base-Base interactions energy: -472.498 where: short stacking energy: -214.369 Base-Backbone interact. energy: -0.737 local terms energy: -216.403602 where: bonds (distance) C4'-P energy: -47.877 bonds (distance) P-C4' energy: -33.997 flat angles C4'-P-C4' energy: -50.380 flat angles P-C4'-P energy: -32.816 tors. eta vs tors. theta energy: -51.333 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: 5, replica: 1 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -686.451342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.451342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.816490 (E_RNA) where: Base-Base interactions energy: -460.998 where: short stacking energy: -197.970 Base-Backbone interact. energy: 0.027 local terms energy: -229.844931 where: bonds (distance) C4'-P energy: -44.607 bonds (distance) P-C4' energy: -38.429 flat angles C4'-P-C4' energy: -51.417 flat angles P-C4'-P energy: -32.737 tors. eta vs tors. theta energy: -62.654 Dist. restrs. and SS energy: 4.365 (S_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: 62 Temperature: 1.150000 Total energy: -638.341956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.341956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.877326 (E_RNA) where: Base-Base interactions energy: -433.055 where: short stacking energy: -188.136 Base-Backbone interact. energy: -1.391 local terms energy: -204.430792 where: bonds (distance) C4'-P energy: -34.714 bonds (distance) P-C4' energy: -38.239 flat angles C4'-P-C4' energy: -47.418 flat angles P-C4'-P energy: -29.583 tors. eta vs tors. theta energy: -54.478 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -630.971172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.971172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.323173 (E_RNA) where: Base-Base interactions energy: -416.502 where: short stacking energy: -182.877 Base-Backbone interact. energy: -0.274 local terms energy: -214.547811 where: bonds (distance) C4'-P energy: -42.126 bonds (distance) P-C4' energy: -39.567 flat angles C4'-P-C4' energy: -52.729 flat angles P-C4'-P energy: -30.918 tors. eta vs tors. theta energy: -49.208 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -604.081346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.081346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.258522 (E_RNA) where: Base-Base interactions energy: -403.904 where: short stacking energy: -167.110 Base-Backbone interact. energy: 0.304 local terms energy: -202.658077 where: bonds (distance) C4'-P energy: -36.297 bonds (distance) P-C4' energy: -47.476 flat angles C4'-P-C4' energy: -47.686 flat angles P-C4'-P energy: -25.876 tors. eta vs tors. theta energy: -45.323 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: 9, replica: 8 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -594.346778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.346778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.815144 (E_RNA) where: Base-Base interactions energy: -406.236 where: short stacking energy: -162.748 Base-Backbone interact. energy: -1.118 local terms energy: -189.461037 where: bonds (distance) C4'-P energy: -34.826 bonds (distance) P-C4' energy: -41.700 flat angles C4'-P-C4' energy: -41.898 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -45.399 Dist. restrs. and SS energy: 2.468 (S_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: 62 Temperature: 1.350000 Total energy: -593.411805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.411805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.035079 (E_RNA) where: Base-Base interactions energy: -413.234 where: short stacking energy: -165.789 Base-Backbone interact. energy: 1.707 local terms energy: -182.507416 where: bonds (distance) C4'-P energy: -33.194 bonds (distance) P-C4' energy: -31.435 flat angles C4'-P-C4' energy: -41.763 flat angles P-C4'-P energy: -28.483 tors. eta vs tors. theta energy: -47.632 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -816.545793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.545793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.692109 (E_RNA) where: Base-Base interactions energy: -558.695 where: short stacking energy: -231.800 Base-Backbone interact. energy: -0.435 local terms energy: -259.562170 where: bonds (distance) C4'-P energy: -54.237 bonds (distance) P-C4' energy: -39.885 flat angles C4'-P-C4' energy: -53.176 flat angles P-C4'-P energy: -35.477 tors. eta vs tors. theta energy: -76.788 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: 7 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -810.366451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.366451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.000722 (E_RNA) where: Base-Base interactions energy: -557.006 where: short stacking energy: -241.312 Base-Backbone interact. energy: 0.700 local terms energy: -254.694535 where: bonds (distance) C4'-P energy: -50.299 bonds (distance) P-C4' energy: -44.781 flat angles C4'-P-C4' energy: -52.505 flat angles P-C4'-P energy: -32.370 tors. eta vs tors. theta energy: -74.739 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: 3, replica: 3 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -746.326604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.326604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.462294 (E_RNA) where: Base-Base interactions energy: -512.900 where: short stacking energy: -219.339 Base-Backbone interact. energy: -0.418 local terms energy: -234.144434 where: bonds (distance) C4'-P energy: -47.820 bonds (distance) P-C4' energy: -34.739 flat angles C4'-P-C4' energy: -53.442 flat angles P-C4'-P energy: -34.207 tors. eta vs tors. theta energy: -63.935 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: 4, replica: 9 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -691.773976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.773976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.845547 (E_RNA) where: Base-Base interactions energy: -463.429 where: short stacking energy: -204.425 Base-Backbone interact. energy: -0.571 local terms energy: -230.845471 where: bonds (distance) C4'-P energy: -42.619 bonds (distance) P-C4' energy: -47.288 flat angles C4'-P-C4' energy: -47.006 flat angles P-C4'-P energy: -31.844 tors. eta vs tors. theta energy: -62.090 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: 5, replica: 1 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -697.213212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.213212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.379716 (E_RNA) where: Base-Base interactions energy: -470.835 where: short stacking energy: -200.742 Base-Backbone interact. energy: 0.736 local terms energy: -228.280995 where: bonds (distance) C4'-P energy: -51.118 bonds (distance) P-C4' energy: -40.244 flat angles C4'-P-C4' energy: -46.022 flat angles P-C4'-P energy: -29.602 tors. eta vs tors. theta energy: -61.295 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: 6, replica: 5 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -643.959764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.959764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.083030 (E_RNA) where: Base-Base interactions energy: -436.568 where: short stacking energy: -197.432 Base-Backbone interact. energy: -0.272 local terms energy: -208.242347 where: bonds (distance) C4'-P energy: -39.744 bonds (distance) P-C4' energy: -47.034 flat angles C4'-P-C4' energy: -38.300 flat angles P-C4'-P energy: -29.602 tors. eta vs tors. theta energy: -53.563 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: 7, replica: 10 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -608.752278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.752278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.431159 (E_RNA) where: Base-Base interactions energy: -407.332 where: short stacking energy: -184.857 Base-Backbone interact. energy: 0.130 local terms energy: -203.229307 where: bonds (distance) C4'-P energy: -35.484 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -50.809 flat angles P-C4'-P energy: -30.106 tors. eta vs tors. theta energy: -55.730 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: 8, replica: 8 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -610.645118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.645118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.228831 (E_RNA) where: Base-Base interactions energy: -402.917 where: short stacking energy: -166.597 Base-Backbone interact. energy: 0.505 local terms energy: -209.816635 where: bonds (distance) C4'-P energy: -41.983 bonds (distance) P-C4' energy: -44.156 flat angles C4'-P-C4' energy: -51.527 flat angles P-C4'-P energy: -28.568 tors. eta vs tors. theta energy: -43.583 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: 9, replica: 2 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -592.862831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.862831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.227480 (E_RNA) where: Base-Base interactions energy: -391.016 where: short stacking energy: -179.391 Base-Backbone interact. energy: -1.849 local terms energy: -201.361902 where: bonds (distance) C4'-P energy: -42.487 bonds (distance) P-C4' energy: -39.361 flat angles C4'-P-C4' energy: -42.842 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -53.407 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -581.693832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.693832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.096724 (E_RNA) where: Base-Base interactions energy: -373.479 where: short stacking energy: -167.950 Base-Backbone interact. energy: -0.740 local terms energy: -208.877493 where: bonds (distance) C4'-P energy: -41.918 bonds (distance) P-C4' energy: -40.808 flat angles C4'-P-C4' energy: -47.098 flat angles P-C4'-P energy: -29.788 tors. eta vs tors. theta energy: -49.264 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -810.715409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.715409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.192081 (E_RNA) where: Base-Base interactions energy: -547.192 where: short stacking energy: -232.765 Base-Backbone interact. energy: -1.997 local terms energy: -262.003194 where: bonds (distance) C4'-P energy: -50.548 bonds (distance) P-C4' energy: -47.579 flat angles C4'-P-C4' energy: -53.250 flat angles P-C4'-P energy: -32.445 tors. eta vs tors. theta energy: -78.181 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: 2, replica: 4 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -791.146859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.146859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.851427 (E_RNA) where: Base-Base interactions energy: -541.530 where: short stacking energy: -224.963 Base-Backbone interact. energy: -0.216 local terms energy: -252.105664 where: bonds (distance) C4'-P energy: -46.478 bonds (distance) P-C4' energy: -46.200 flat angles C4'-P-C4' energy: -52.742 flat angles P-C4'-P energy: -35.052 tors. eta vs tors. theta energy: -71.633 Dist. restrs. and SS energy: 2.705 (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: 3 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -765.384334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.384334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.349412 (E_RNA) where: Base-Base interactions energy: -539.806 where: short stacking energy: -214.425 Base-Backbone interact. energy: -0.363 local terms energy: -226.181059 where: bonds (distance) C4'-P energy: -28.887 bonds (distance) P-C4' energy: -38.959 flat angles C4'-P-C4' energy: -53.823 flat angles P-C4'-P energy: -36.178 tors. eta vs tors. theta energy: -68.334 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: 4, replica: 9 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -683.778246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.778246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.413347 (E_RNA) where: Base-Base interactions energy: -470.053 where: short stacking energy: -214.554 Base-Backbone interact. energy: 0.744 local terms energy: -216.103723 where: bonds (distance) C4'-P energy: -48.601 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -47.406 flat angles P-C4'-P energy: -26.363 tors. eta vs tors. theta energy: -64.419 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: 5, replica: 1 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -677.580764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.580764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.974431 (E_RNA) where: Base-Base interactions energy: -453.311 where: short stacking energy: -204.840 Base-Backbone interact. energy: -0.250 local terms energy: -225.413793 where: bonds (distance) C4'-P energy: -43.668 bonds (distance) P-C4' energy: -41.475 flat angles C4'-P-C4' energy: -47.195 flat angles P-C4'-P energy: -33.340 tors. eta vs tors. theta energy: -59.736 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: 5 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -661.197708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.197708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.794558 (E_RNA) where: Base-Base interactions energy: -446.002 where: short stacking energy: -212.018 Base-Backbone interact. energy: -0.231 local terms energy: -216.561022 where: bonds (distance) C4'-P energy: -35.201 bonds (distance) P-C4' energy: -35.719 flat angles C4'-P-C4' energy: -49.070 flat angles P-C4'-P energy: -28.291 tors. eta vs tors. theta energy: -68.280 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: 7, replica: 8 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -647.176455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.176455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.065022 (E_RNA) where: Base-Base interactions energy: -429.222 where: short stacking energy: -187.766 Base-Backbone interact. energy: -0.804 local terms energy: -218.038780 where: bonds (distance) C4'-P energy: -33.423 bonds (distance) P-C4' energy: -47.062 flat angles C4'-P-C4' energy: -44.759 flat angles P-C4'-P energy: -33.216 tors. eta vs tors. theta energy: -59.579 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: 8, replica: 10 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -618.233072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.233072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.652959 (E_RNA) where: Base-Base interactions energy: -416.618 where: short stacking energy: -177.710 Base-Backbone interact. energy: -0.896 local terms energy: -201.139176 where: bonds (distance) C4'-P energy: -25.521 bonds (distance) P-C4' energy: -41.316 flat angles C4'-P-C4' energy: -50.671 flat angles P-C4'-P energy: -30.911 tors. eta vs tors. theta energy: -52.721 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: 6 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -601.245530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.245530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.506443 (E_RNA) where: Base-Base interactions energy: -424.621 where: short stacking energy: -161.610 Base-Backbone interact. energy: -0.634 local terms energy: -176.251091 where: bonds (distance) C4'-P energy: -33.155 bonds (distance) P-C4' energy: -44.749 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -43.831 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: 10, replica: 2 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -577.930459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.930459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.440365 (E_RNA) where: Base-Base interactions energy: -409.399 where: short stacking energy: -176.692 Base-Backbone interact. energy: 5.514 local terms energy: -176.555216 where: bonds (distance) C4'-P energy: -35.133 bonds (distance) P-C4' energy: -35.049 flat angles C4'-P-C4' energy: -41.558 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -43.392 Dist. restrs. and SS energy: 2.510 (S_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: 65 Temperature: 0.900000 Total energy: -812.348004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.348004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.595248 (E_RNA) where: Base-Base interactions energy: -554.962 where: short stacking energy: -224.013 Base-Backbone interact. energy: -1.444 local terms energy: -257.188396 where: bonds (distance) C4'-P energy: -50.174 bonds (distance) P-C4' energy: -40.300 flat angles C4'-P-C4' energy: -53.234 flat angles P-C4'-P energy: -39.082 tors. eta vs tors. theta energy: -74.397 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: 2, replica: 4 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -790.983453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.983453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.974762 (E_RNA) where: Base-Base interactions energy: -542.848 where: short stacking energy: -235.216 Base-Backbone interact. energy: -0.789 local terms energy: -248.337448 where: bonds (distance) C4'-P energy: -47.915 bonds (distance) P-C4' energy: -37.266 flat angles C4'-P-C4' energy: -49.952 flat angles P-C4'-P energy: -40.126 tors. eta vs tors. theta energy: -73.079 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: 3, replica: 3 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -758.265784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.265784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.941428 (E_RNA) where: Base-Base interactions energy: -536.321 where: short stacking energy: -219.649 Base-Backbone interact. energy: 0.234 local terms energy: -222.853966 where: bonds (distance) C4'-P energy: -31.655 bonds (distance) P-C4' energy: -43.990 flat angles C4'-P-C4' energy: -45.252 flat angles P-C4'-P energy: -33.591 tors. eta vs tors. theta energy: -68.366 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: 4, replica: 9 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -705.979060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.979060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.494785 (E_RNA) where: Base-Base interactions energy: -451.598 where: short stacking energy: -204.796 Base-Backbone interact. energy: -0.157 local terms energy: -254.739039 where: bonds (distance) C4'-P energy: -51.258 bonds (distance) P-C4' energy: -47.695 flat angles C4'-P-C4' energy: -52.499 flat angles P-C4'-P energy: -32.570 tors. eta vs tors. theta energy: -70.717 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: 5, replica: 1 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -673.284817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.284817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.254090 (E_RNA) where: Base-Base interactions energy: -433.359 where: short stacking energy: -184.250 Base-Backbone interact. energy: -0.898 local terms energy: -240.996583 where: bonds (distance) C4'-P energy: -46.144 bonds (distance) P-C4' energy: -44.742 flat angles C4'-P-C4' energy: -46.429 flat angles P-C4'-P energy: -39.327 tors. eta vs tors. theta energy: -64.354 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: 6, replica: 8 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -660.042015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.042015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.545238 (E_RNA) where: Base-Base interactions energy: -437.100 where: short stacking energy: -182.732 Base-Backbone interact. energy: -0.648 local terms energy: -224.796770 where: bonds (distance) C4'-P energy: -45.665 bonds (distance) P-C4' energy: -43.678 flat angles C4'-P-C4' energy: -50.885 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -59.920 Dist. restrs. and SS energy: 2.503 (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: 5 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -629.991542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.991542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.761057 (E_RNA) where: Base-Base interactions energy: -433.861 where: short stacking energy: -194.481 Base-Backbone interact. energy: 0.051 local terms energy: -197.951507 where: bonds (distance) C4'-P energy: -31.460 bonds (distance) P-C4' energy: -45.585 flat angles C4'-P-C4' energy: -40.299 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -55.193 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: 8, replica: 10 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -633.844324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.844324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.669671 (E_RNA) where: Base-Base interactions energy: -424.256 where: short stacking energy: -174.769 Base-Backbone interact. energy: -1.428 local terms energy: -209.985061 where: bonds (distance) C4'-P energy: -42.092 bonds (distance) P-C4' energy: -39.710 flat angles C4'-P-C4' energy: -43.515 flat angles P-C4'-P energy: -32.921 tors. eta vs tors. theta energy: -51.747 Dist. restrs. and SS energy: 1.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -588.358764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.358764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.812718 (E_RNA) where: Base-Base interactions energy: -385.960 where: short stacking energy: -159.873 Base-Backbone interact. energy: 1.439 local terms energy: -205.291224 where: bonds (distance) C4'-P energy: -41.774 bonds (distance) P-C4' energy: -41.914 flat angles C4'-P-C4' energy: -47.115 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -52.119 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: 10, replica: 2 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -569.879546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.879546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.275538 (E_RNA) where: Base-Base interactions energy: -379.112 where: short stacking energy: -150.557 Base-Backbone interact. energy: -0.388 local terms energy: -192.775162 where: bonds (distance) C4'-P energy: -27.893 bonds (distance) P-C4' energy: -37.407 flat angles C4'-P-C4' energy: -48.645 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -52.912 Dist. restrs. and SS energy: 2.396 (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: 7 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -835.600224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.600224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.474676 (E_RNA) where: Base-Base interactions energy: -577.752 where: short stacking energy: -244.512 Base-Backbone interact. energy: -1.128 local terms energy: -257.595097 where: bonds (distance) C4'-P energy: -51.723 bonds (distance) P-C4' energy: -46.222 flat angles C4'-P-C4' energy: -53.085 flat angles P-C4'-P energy: -33.538 tors. eta vs tors. theta energy: -73.027 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: 4 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -802.447751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.447751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.179720 (E_RNA) where: Base-Base interactions energy: -548.398 where: short stacking energy: -229.194 Base-Backbone interact. energy: -0.043 local terms energy: -254.738356 where: bonds (distance) C4'-P energy: -43.254 bonds (distance) P-C4' energy: -50.865 flat angles C4'-P-C4' energy: -44.604 flat angles P-C4'-P energy: -37.028 tors. eta vs tors. theta energy: -78.988 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: 3, replica: 3 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -744.391412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.391412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.342581 (E_RNA) where: Base-Base interactions energy: -506.187 where: short stacking energy: -220.473 Base-Backbone interact. energy: -0.304 local terms energy: -239.852249 where: bonds (distance) C4'-P energy: -43.742 bonds (distance) P-C4' energy: -47.182 flat angles C4'-P-C4' energy: -47.927 flat angles P-C4'-P energy: -36.751 tors. eta vs tors. theta energy: -64.251 Dist. restrs. and SS energy: 1.951 (S_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: 66 Temperature: 1.050000 Total energy: -686.400077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.400077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.767559 (E_RNA) where: Base-Base interactions energy: -463.132 where: short stacking energy: -198.111 Base-Backbone interact. energy: -0.269 local terms energy: -223.366448 where: bonds (distance) C4'-P energy: -42.720 bonds (distance) P-C4' energy: -36.793 flat angles C4'-P-C4' energy: -46.015 flat angles P-C4'-P energy: -32.372 tors. eta vs tors. theta energy: -65.467 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -685.979231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.979231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.581661 (E_RNA) where: Base-Base interactions energy: -447.438 where: short stacking energy: -198.927 Base-Backbone interact. energy: 3.529 local terms energy: -243.672748 where: bonds (distance) C4'-P energy: -45.448 bonds (distance) P-C4' energy: -47.348 flat angles C4'-P-C4' energy: -54.702 flat angles P-C4'-P energy: -32.346 tors. eta vs tors. theta energy: -63.828 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: 1 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -660.589638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.589638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.701562 (E_RNA) where: Base-Base interactions energy: -446.614 where: short stacking energy: -196.373 Base-Backbone interact. energy: 3.146 local terms energy: -218.232882 where: bonds (distance) C4'-P energy: -36.805 bonds (distance) P-C4' energy: -44.683 flat angles C4'-P-C4' energy: -44.938 flat angles P-C4'-P energy: -33.842 tors. eta vs tors. theta energy: -57.965 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: 7, replica: 10 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -641.951619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.951619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.794537 (E_RNA) where: Base-Base interactions energy: -441.598 where: short stacking energy: -198.342 Base-Backbone interact. energy: 2.253 local terms energy: -204.450025 where: bonds (distance) C4'-P energy: -28.310 bonds (distance) P-C4' energy: -39.683 flat angles C4'-P-C4' energy: -46.368 flat angles P-C4'-P energy: -31.160 tors. eta vs tors. theta energy: -58.929 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: 8, replica: 5 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -611.312573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.312573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.941082 (E_RNA) where: Base-Base interactions energy: -423.054 where: short stacking energy: -181.942 Base-Backbone interact. energy: -0.722 local terms energy: -189.165323 where: bonds (distance) C4'-P energy: -29.543 bonds (distance) P-C4' energy: -36.888 flat angles C4'-P-C4' energy: -39.572 flat angles P-C4'-P energy: -28.070 tors. eta vs tors. theta energy: -55.092 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: 9, replica: 2 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -599.955567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.955567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.040737 (E_RNA) where: Base-Base interactions energy: -394.492 where: short stacking energy: -183.680 Base-Backbone interact. energy: -0.159 local terms energy: -206.389099 where: bonds (distance) C4'-P energy: -45.837 bonds (distance) P-C4' energy: -40.219 flat angles C4'-P-C4' energy: -39.417 flat angles P-C4'-P energy: -27.697 tors. eta vs tors. theta energy: -53.220 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -568.195042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.195042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.193346 (E_RNA) where: Base-Base interactions energy: -378.448 where: short stacking energy: -161.335 Base-Backbone interact. energy: -1.287 local terms energy: -189.458756 where: bonds (distance) C4'-P energy: -38.122 bonds (distance) P-C4' energy: -37.945 flat angles C4'-P-C4' energy: -40.747 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -48.271 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: 1, replica: 7 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -826.955692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.955692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.091171 (E_RNA) where: Base-Base interactions energy: -556.575 where: short stacking energy: -237.527 Base-Backbone interact. energy: -0.762 local terms energy: -270.753874 where: bonds (distance) C4'-P energy: -50.121 bonds (distance) P-C4' energy: -49.456 flat angles C4'-P-C4' energy: -56.846 flat angles P-C4'-P energy: -37.364 tors. eta vs tors. theta energy: -76.967 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: 2, replica: 4 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -797.371928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.371928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.812787 (E_RNA) where: Base-Base interactions energy: -545.434 where: short stacking energy: -235.811 Base-Backbone interact. energy: -0.050 local terms energy: -252.328671 where: bonds (distance) C4'-P energy: -53.456 bonds (distance) P-C4' energy: -45.719 flat angles C4'-P-C4' energy: -50.123 flat angles P-C4'-P energy: -28.679 tors. eta vs tors. theta energy: -74.352 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -751.339444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.339444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.620116 (E_RNA) where: Base-Base interactions energy: -512.301 where: short stacking energy: -213.263 Base-Backbone interact. energy: -0.933 local terms energy: -238.385927 where: bonds (distance) C4'-P energy: -52.115 bonds (distance) P-C4' energy: -42.124 flat angles C4'-P-C4' energy: -49.804 flat angles P-C4'-P energy: -29.315 tors. eta vs tors. theta energy: -65.028 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: 4, replica: 9 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -721.910891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.910891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.236638 (E_RNA) where: Base-Base interactions energy: -483.543 where: short stacking energy: -216.163 Base-Backbone interact. energy: -0.433 local terms energy: -239.260113 where: bonds (distance) C4'-P energy: -33.596 bonds (distance) P-C4' energy: -49.678 flat angles C4'-P-C4' energy: -53.426 flat angles P-C4'-P energy: -33.843 tors. eta vs tors. theta energy: -68.718 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: 8 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -650.707051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.707051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.999166 (E_RNA) where: Base-Base interactions energy: -412.353 where: short stacking energy: -184.940 Base-Backbone interact. energy: -0.741 local terms energy: -238.905006 where: bonds (distance) C4'-P energy: -47.487 bonds (distance) P-C4' energy: -50.633 flat angles C4'-P-C4' energy: -49.081 flat angles P-C4'-P energy: -31.309 tors. eta vs tors. theta energy: -60.395 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: 6, replica: 10 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -632.543833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.543833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.635351 (E_RNA) where: Base-Base interactions energy: -425.191 where: short stacking energy: -190.466 Base-Backbone interact. energy: -1.077 local terms energy: -208.367216 where: bonds (distance) C4'-P energy: -32.495 bonds (distance) P-C4' energy: -50.124 flat angles C4'-P-C4' energy: -46.267 flat angles P-C4'-P energy: -30.091 tors. eta vs tors. theta energy: -49.391 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: 1 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -622.273071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.273071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.390677 (E_RNA) where: Base-Base interactions energy: -426.811 where: short stacking energy: -174.539 Base-Backbone interact. energy: 0.642 local terms energy: -197.220831 where: bonds (distance) C4'-P energy: -36.317 bonds (distance) P-C4' energy: -40.739 flat angles C4'-P-C4' energy: -45.456 flat angles P-C4'-P energy: -34.995 tors. eta vs tors. theta energy: -39.714 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -611.241582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.241582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.442986 (E_RNA) where: Base-Base interactions energy: -408.944 where: short stacking energy: -180.047 Base-Backbone interact. energy: -1.192 local terms energy: -202.307403 where: bonds (distance) C4'-P energy: -36.102 bonds (distance) P-C4' energy: -45.593 flat angles C4'-P-C4' energy: -50.281 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -48.825 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: 2 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -581.294128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.294128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.616451 (E_RNA) where: Base-Base interactions energy: -393.230 where: short stacking energy: -170.041 Base-Backbone interact. energy: -0.111 local terms energy: -190.275430 where: bonds (distance) C4'-P energy: -34.661 bonds (distance) P-C4' energy: -38.100 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -30.562 tors. eta vs tors. theta energy: -59.941 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: 10, replica: 6 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -592.431037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.431037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.000492 (E_RNA) where: Base-Base interactions energy: -387.657 where: short stacking energy: -164.196 Base-Backbone interact. energy: 0.776 local terms energy: -206.119266 where: bonds (distance) C4'-P energy: -40.327 bonds (distance) P-C4' energy: -33.466 flat angles C4'-P-C4' energy: -50.257 flat angles P-C4'-P energy: -30.163 tors. eta vs tors. theta energy: -51.906 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: 68 Temperature: 0.900000 Total energy: -821.325412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.325412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.707500 (E_RNA) where: Base-Base interactions energy: -563.482 where: short stacking energy: -237.254 Base-Backbone interact. energy: -0.749 local terms energy: -259.476468 where: bonds (distance) C4'-P energy: -43.482 bonds (distance) P-C4' energy: -49.662 flat angles C4'-P-C4' energy: -55.701 flat angles P-C4'-P energy: -35.332 tors. eta vs tors. theta energy: -75.299 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: 2, replica: 4 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -810.719353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.719353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.619262 (E_RNA) where: Base-Base interactions energy: -554.155 where: short stacking energy: -249.045 Base-Backbone interact. energy: -1.071 local terms energy: -257.393531 where: bonds (distance) C4'-P energy: -49.010 bonds (distance) P-C4' energy: -48.184 flat angles C4'-P-C4' energy: -49.284 flat angles P-C4'-P energy: -33.519 tors. eta vs tors. theta energy: -77.396 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: 3, replica: 9 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -716.301796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.301796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.822391 (E_RNA) where: Base-Base interactions energy: -489.861 where: short stacking energy: -206.009 Base-Backbone interact. energy: -1.457 local terms energy: -226.504102 where: bonds (distance) C4'-P energy: -45.418 bonds (distance) P-C4' energy: -40.359 flat angles C4'-P-C4' energy: -47.269 flat angles P-C4'-P energy: -30.088 tors. eta vs tors. theta energy: -63.370 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: 4, replica: 3 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -747.566864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.566864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.022217 (E_RNA) where: Base-Base interactions energy: -516.429 where: short stacking energy: -220.637 Base-Backbone interact. energy: 1.362 local terms energy: -232.954591 where: bonds (distance) C4'-P energy: -46.884 bonds (distance) P-C4' energy: -45.301 flat angles C4'-P-C4' energy: -47.941 flat angles P-C4'-P energy: -31.046 tors. eta vs tors. theta energy: -61.783 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: 8 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -657.823668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.823668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.256625 (E_RNA) where: Base-Base interactions energy: -437.701 where: short stacking energy: -192.303 Base-Backbone interact. energy: -0.345 local terms energy: -221.210159 where: bonds (distance) C4'-P energy: -43.309 bonds (distance) P-C4' energy: -32.981 flat angles C4'-P-C4' energy: -48.747 flat angles P-C4'-P energy: -33.614 tors. eta vs tors. theta energy: -62.559 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: 6, replica: 10 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -624.209658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.209658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.799182 (E_RNA) where: Base-Base interactions energy: -426.438 where: short stacking energy: -195.846 Base-Backbone interact. energy: -0.847 local terms energy: -203.513823 where: bonds (distance) C4'-P energy: -40.655 bonds (distance) P-C4' energy: -39.759 flat angles C4'-P-C4' energy: -37.456 flat angles P-C4'-P energy: -28.516 tors. eta vs tors. theta energy: -57.128 Dist. restrs. and SS energy: 6.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -617.106960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.106960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.102816 (E_RNA) where: Base-Base interactions energy: -408.757 where: short stacking energy: -173.201 Base-Backbone interact. energy: -0.347 local terms energy: -208.998753 where: bonds (distance) C4'-P energy: -38.300 bonds (distance) P-C4' energy: -40.687 flat angles C4'-P-C4' energy: -55.744 flat angles P-C4'-P energy: -25.935 tors. eta vs tors. theta energy: -48.332 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -632.215315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.215315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.471781 (E_RNA) where: Base-Base interactions energy: -429.917 where: short stacking energy: -178.362 Base-Backbone interact. energy: -0.934 local terms energy: -202.620550 where: bonds (distance) C4'-P energy: -34.831 bonds (distance) P-C4' energy: -41.319 flat angles C4'-P-C4' energy: -50.098 flat angles P-C4'-P energy: -28.132 tors. eta vs tors. theta energy: -48.239 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -579.828166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.828166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.851964 (E_RNA) where: Base-Base interactions energy: -380.860 where: short stacking energy: -164.787 Base-Backbone interact. energy: -0.308 local terms energy: -200.683992 where: bonds (distance) C4'-P energy: -29.711 bonds (distance) P-C4' energy: -44.241 flat angles C4'-P-C4' energy: -50.597 flat angles P-C4'-P energy: -26.570 tors. eta vs tors. theta energy: -49.566 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: 10, replica: 6 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -565.275228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.275228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.154139 (E_RNA) where: Base-Base interactions energy: -371.126 where: short stacking energy: -163.987 Base-Backbone interact. energy: -0.942 local terms energy: -194.086138 where: bonds (distance) C4'-P energy: -38.736 bonds (distance) P-C4' energy: -31.836 flat angles C4'-P-C4' energy: -45.323 flat angles P-C4'-P energy: -31.966 tors. eta vs tors. theta energy: -46.226 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -828.201841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.201841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.596836 (E_RNA) where: Base-Base interactions energy: -568.413 where: short stacking energy: -241.172 Base-Backbone interact. energy: -0.267 local terms energy: -259.916089 where: bonds (distance) C4'-P energy: -50.588 bonds (distance) P-C4' energy: -48.516 flat angles C4'-P-C4' energy: -44.608 flat angles P-C4'-P energy: -41.429 tors. eta vs tors. theta energy: -74.775 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -798.252041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.252041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.063530 (E_RNA) where: Base-Base interactions energy: -548.633 where: short stacking energy: -232.689 Base-Backbone interact. energy: -0.156 local terms energy: -251.274889 where: bonds (distance) C4'-P energy: -47.500 bonds (distance) P-C4' energy: -43.820 flat angles C4'-P-C4' energy: -51.136 flat angles P-C4'-P energy: -34.806 tors. eta vs tors. theta energy: -74.013 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: 3, replica: 9 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -760.209940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.209940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.499129 (E_RNA) where: Base-Base interactions energy: -518.124 where: short stacking energy: -213.865 Base-Backbone interact. energy: -0.321 local terms energy: -245.053730 where: bonds (distance) C4'-P energy: -46.819 bonds (distance) P-C4' energy: -44.063 flat angles C4'-P-C4' energy: -49.899 flat angles P-C4'-P energy: -36.411 tors. eta vs tors. theta energy: -67.862 Dist. restrs. and SS energy: 3.289 (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: 69 Temperature: 1.050000 Total energy: -752.754288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.754288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.136867 (E_RNA) where: Base-Base interactions energy: -525.794 where: short stacking energy: -222.927 Base-Backbone interact. energy: 0.209 local terms energy: -228.551496 where: bonds (distance) C4'-P energy: -38.917 bonds (distance) P-C4' energy: -40.234 flat angles C4'-P-C4' energy: -47.612 flat angles P-C4'-P energy: -30.091 tors. eta vs tors. theta energy: -71.698 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -657.871902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.871902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.445842 (E_RNA) where: Base-Base interactions energy: -430.793 where: short stacking energy: -183.842 Base-Backbone interact. energy: -0.473 local terms energy: -227.180142 where: bonds (distance) C4'-P energy: -43.425 bonds (distance) P-C4' energy: -39.643 flat angles C4'-P-C4' energy: -44.763 flat angles P-C4'-P energy: -38.596 tors. eta vs tors. theta energy: -60.754 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -628.635734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.635734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.291756 (E_RNA) where: Base-Base interactions energy: -442.046 where: short stacking energy: -199.787 Base-Backbone interact. energy: -1.444 local terms energy: -186.801615 where: bonds (distance) C4'-P energy: -36.095 bonds (distance) P-C4' energy: -20.813 flat angles C4'-P-C4' energy: -42.409 flat angles P-C4'-P energy: -25.609 tors. eta vs tors. theta energy: -61.876 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: 10 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -615.832179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.832179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.625646 (E_RNA) where: Base-Base interactions energy: -404.359 where: short stacking energy: -183.041 Base-Backbone interact. energy: 1.021 local terms energy: -214.287609 where: bonds (distance) C4'-P energy: -45.635 bonds (distance) P-C4' energy: -35.595 flat angles C4'-P-C4' energy: -48.750 flat angles P-C4'-P energy: -32.760 tors. eta vs tors. theta energy: -51.547 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: 8, replica: 2 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -611.747323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.747323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.846646 (E_RNA) where: Base-Base interactions energy: -407.837 where: short stacking energy: -170.259 Base-Backbone interact. energy: 1.228 local terms energy: -206.238002 where: bonds (distance) C4'-P energy: -45.967 bonds (distance) P-C4' energy: -33.164 flat angles C4'-P-C4' energy: -45.685 flat angles P-C4'-P energy: -26.753 tors. eta vs tors. theta energy: -54.668 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -595.770836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.770836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.523516 (E_RNA) where: Base-Base interactions energy: -397.855 where: short stacking energy: -171.372 Base-Backbone interact. energy: -0.442 local terms energy: -199.225980 where: bonds (distance) C4'-P energy: -34.351 bonds (distance) P-C4' energy: -50.470 flat angles C4'-P-C4' energy: -41.115 flat angles P-C4'-P energy: -27.005 tors. eta vs tors. theta energy: -46.285 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: 10, replica: 6 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -580.904970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.904970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.148685 (E_RNA) where: Base-Base interactions energy: -409.118 where: short stacking energy: -166.759 Base-Backbone interact. energy: -0.559 local terms energy: -172.471445 where: bonds (distance) C4'-P energy: -28.497 bonds (distance) P-C4' energy: -35.584 flat angles C4'-P-C4' energy: -42.650 flat angles P-C4'-P energy: -25.937 tors. eta vs tors. theta energy: -39.804 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: 1, replica: 7 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -826.139319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.139319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.451096 (E_RNA) where: Base-Base interactions energy: -565.409 where: short stacking energy: -230.431 Base-Backbone interact. energy: -0.760 local terms energy: -260.281846 where: bonds (distance) C4'-P energy: -39.509 bonds (distance) P-C4' energy: -50.316 flat angles C4'-P-C4' energy: -56.143 flat angles P-C4'-P energy: -39.780 tors. eta vs tors. theta energy: -74.533 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -790.015212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.015212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.707496 (E_RNA) where: Base-Base interactions energy: -538.337 where: short stacking energy: -226.527 Base-Backbone interact. energy: -1.360 local terms energy: -251.010226 where: bonds (distance) C4'-P energy: -50.270 bonds (distance) P-C4' energy: -47.871 flat angles C4'-P-C4' energy: -48.281 flat angles P-C4'-P energy: -32.894 tors. eta vs tors. theta energy: -71.694 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -770.989574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.989574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.459794 (E_RNA) where: Base-Base interactions energy: -528.316 where: short stacking energy: -220.350 Base-Backbone interact. energy: -0.387 local terms energy: -244.756971 where: bonds (distance) C4'-P energy: -43.570 bonds (distance) P-C4' energy: -47.224 flat angles C4'-P-C4' energy: -49.512 flat angles P-C4'-P energy: -31.619 tors. eta vs tors. theta energy: -72.832 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: 4, replica: 9 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -703.623975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.623975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.456921 (E_RNA) where: Base-Base interactions energy: -482.425 where: short stacking energy: -216.726 Base-Backbone interact. energy: -0.456 local terms energy: -222.575938 where: bonds (distance) C4'-P energy: -40.233 bonds (distance) P-C4' energy: -49.192 flat angles C4'-P-C4' energy: -49.618 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -61.419 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: 5, replica: 1 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -690.775367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.775367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.634511 (E_RNA) where: Base-Base interactions energy: -469.611 where: short stacking energy: -210.739 Base-Backbone interact. energy: -1.427 local terms energy: -222.596368 where: bonds (distance) C4'-P energy: -31.337 bonds (distance) P-C4' energy: -49.819 flat angles C4'-P-C4' energy: -45.482 flat angles P-C4'-P energy: -33.538 tors. eta vs tors. theta energy: -62.420 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: 6, replica: 8 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -674.589977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.589977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.155722 (E_RNA) where: Base-Base interactions energy: -458.402 where: short stacking energy: -201.746 Base-Backbone interact. energy: -0.650 local terms energy: -216.103662 where: bonds (distance) C4'-P energy: -47.127 bonds (distance) P-C4' energy: -31.241 flat angles C4'-P-C4' energy: -49.581 flat angles P-C4'-P energy: -33.336 tors. eta vs tors. theta energy: -54.819 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: 7, replica: 2 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -626.755732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.755732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.667946 (E_RNA) where: Base-Base interactions energy: -437.885 where: short stacking energy: -187.822 Base-Backbone interact. energy: -1.401 local terms energy: -190.381397 where: bonds (distance) C4'-P energy: -37.630 bonds (distance) P-C4' energy: -37.844 flat angles C4'-P-C4' energy: -36.975 flat angles P-C4'-P energy: -29.557 tors. eta vs tors. theta energy: -48.376 Dist. restrs. and SS energy: 2.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -610.693515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.693515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.806608 (E_RNA) where: Base-Base interactions energy: -411.013 where: short stacking energy: -181.825 Base-Backbone interact. energy: 0.244 local terms energy: -201.036998 where: bonds (distance) C4'-P energy: -46.528 bonds (distance) P-C4' energy: -37.766 flat angles C4'-P-C4' energy: -43.014 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -50.451 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: 9, replica: 5 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -622.193306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.193306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.410124 (E_RNA) where: Base-Base interactions energy: -416.761 where: short stacking energy: -186.948 Base-Backbone interact. energy: 2.375 local terms energy: -209.024438 where: bonds (distance) C4'-P energy: -45.036 bonds (distance) P-C4' energy: -37.384 flat angles C4'-P-C4' energy: -52.804 flat angles P-C4'-P energy: -27.684 tors. eta vs tors. theta energy: -46.116 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: 6 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -585.989438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.989438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.580524 (E_RNA) where: Base-Base interactions energy: -385.866 where: short stacking energy: -152.934 Base-Backbone interact. energy: -1.476 local terms energy: -200.238723 where: bonds (distance) C4'-P energy: -31.308 bonds (distance) P-C4' energy: -45.664 flat angles C4'-P-C4' energy: -44.839 flat angles P-C4'-P energy: -30.881 tors. eta vs tors. theta energy: -47.547 Dist. restrs. and SS energy: 1.591 (S_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: 71 Temperature: 0.900000 Total energy: -840.638880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.638880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.699905 (E_RNA) where: Base-Base interactions energy: -562.438 where: short stacking energy: -253.972 Base-Backbone interact. energy: -1.000 local terms energy: -278.261734 where: bonds (distance) C4'-P energy: -52.519 bonds (distance) P-C4' energy: -51.000 flat angles C4'-P-C4' energy: -51.666 flat angles P-C4'-P energy: -39.234 tors. eta vs tors. theta energy: -83.843 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: 2, replica: 4 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -804.411559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.411559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.290214 (E_RNA) where: Base-Base interactions energy: -555.751 where: short stacking energy: -223.761 Base-Backbone interact. energy: 0.221 local terms energy: -250.760629 where: bonds (distance) C4'-P energy: -45.566 bonds (distance) P-C4' energy: -50.232 flat angles C4'-P-C4' energy: -50.469 flat angles P-C4'-P energy: -35.271 tors. eta vs tors. theta energy: -69.222 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: 3, replica: 3 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -767.696256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.696256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.525648 (E_RNA) where: Base-Base interactions energy: -527.642 where: short stacking energy: -207.597 Base-Backbone interact. energy: -0.376 local terms energy: -241.508093 where: bonds (distance) C4'-P energy: -45.373 bonds (distance) P-C4' energy: -47.525 flat angles C4'-P-C4' energy: -49.595 flat angles P-C4'-P energy: -30.515 tors. eta vs tors. theta energy: -68.500 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: 4, replica: 9 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -713.024224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.024224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.018042 (E_RNA) where: Base-Base interactions energy: -478.488 where: short stacking energy: -222.163 Base-Backbone interact. energy: -1.274 local terms energy: -236.256522 where: bonds (distance) C4'-P energy: -42.866 bonds (distance) P-C4' energy: -49.769 flat angles C4'-P-C4' energy: -44.423 flat angles P-C4'-P energy: -34.560 tors. eta vs tors. theta energy: -64.638 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: 5, replica: 1 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -674.344729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.344729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.863178 (E_RNA) where: Base-Base interactions energy: -451.004 where: short stacking energy: -200.166 Base-Backbone interact. energy: -0.497 local terms energy: -224.362394 where: bonds (distance) C4'-P energy: -46.738 bonds (distance) P-C4' energy: -44.366 flat angles C4'-P-C4' energy: -47.731 flat angles P-C4'-P energy: -35.802 tors. eta vs tors. theta energy: -49.726 Dist. restrs. and SS energy: 1.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -654.448924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.448924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.007951 (E_RNA) where: Base-Base interactions energy: -435.309 where: short stacking energy: -179.660 Base-Backbone interact. energy: -0.800 local terms energy: -219.899112 where: bonds (distance) C4'-P energy: -44.943 bonds (distance) P-C4' energy: -39.884 flat angles C4'-P-C4' energy: -48.176 flat angles P-C4'-P energy: -33.131 tors. eta vs tors. theta energy: -53.764 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: 7, replica: 8 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -632.667263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.667263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.515130 (E_RNA) where: Base-Base interactions energy: -430.159 where: short stacking energy: -187.738 Base-Backbone interact. energy: 0.501 local terms energy: -203.857214 where: bonds (distance) C4'-P energy: -40.937 bonds (distance) P-C4' energy: -37.424 flat angles C4'-P-C4' energy: -48.350 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -55.572 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: 8, replica: 5 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -601.495049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.495049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.301270 (E_RNA) where: Base-Base interactions energy: -401.979 where: short stacking energy: -155.690 Base-Backbone interact. energy: -0.399 local terms energy: -200.923132 where: bonds (distance) C4'-P energy: -42.109 bonds (distance) P-C4' energy: -43.191 flat angles C4'-P-C4' energy: -49.890 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -43.302 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: 9, replica: 10 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -613.802276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.802276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.239598 (E_RNA) where: Base-Base interactions energy: -420.200 where: short stacking energy: -171.138 Base-Backbone interact. energy: -0.094 local terms energy: -194.945542 where: bonds (distance) C4'-P energy: -44.114 bonds (distance) P-C4' energy: -37.802 flat angles C4'-P-C4' energy: -44.975 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -47.777 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -605.610969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.610969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.264481 (E_RNA) where: Base-Base interactions energy: -395.910 where: short stacking energy: -177.667 Base-Backbone interact. energy: -1.429 local terms energy: -208.925436 where: bonds (distance) C4'-P energy: -34.706 bonds (distance) P-C4' energy: -35.373 flat angles C4'-P-C4' energy: -37.338 flat angles P-C4'-P energy: -40.609 tors. eta vs tors. theta energy: -60.899 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: 1, replica: 4 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -802.625165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.625165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.253739 (E_RNA) where: Base-Base interactions energy: -555.340 where: short stacking energy: -232.569 Base-Backbone interact. energy: -0.656 local terms energy: -249.257305 where: bonds (distance) C4'-P energy: -47.945 bonds (distance) P-C4' energy: -48.944 flat angles C4'-P-C4' energy: -48.111 flat angles P-C4'-P energy: -36.236 tors. eta vs tors. theta energy: -68.021 Dist. restrs. and SS energy: 2.629 (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: 7 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -801.039044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.039044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.060596 (E_RNA) where: Base-Base interactions energy: -548.591 where: short stacking energy: -239.401 Base-Backbone interact. energy: 0.827 local terms energy: -255.295904 where: bonds (distance) C4'-P energy: -44.955 bonds (distance) P-C4' energy: -36.179 flat angles C4'-P-C4' energy: -58.416 flat angles P-C4'-P energy: -38.999 tors. eta vs tors. theta energy: -76.746 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: 3, replica: 3 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -759.113987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.113987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.384706 (E_RNA) where: Base-Base interactions energy: -514.973 where: short stacking energy: -211.829 Base-Backbone interact. energy: 0.054 local terms energy: -246.465951 where: bonds (distance) C4'-P energy: -47.400 bonds (distance) P-C4' energy: -44.394 flat angles C4'-P-C4' energy: -51.364 flat angles P-C4'-P energy: -34.528 tors. eta vs tors. theta energy: -68.780 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: 4, replica: 9 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -708.164364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.164364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.641102 (E_RNA) where: Base-Base interactions energy: -464.563 where: short stacking energy: -202.243 Base-Backbone interact. energy: -0.228 local terms energy: -246.850232 where: bonds (distance) C4'-P energy: -45.263 bonds (distance) P-C4' energy: -52.195 flat angles C4'-P-C4' energy: -50.120 flat angles P-C4'-P energy: -35.459 tors. eta vs tors. theta energy: -63.813 Dist. restrs. and SS energy: 3.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -689.820773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.820773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.665889 (E_RNA) where: Base-Base interactions energy: -464.812 where: short stacking energy: -195.828 Base-Backbone interact. energy: 0.098 local terms energy: -225.951762 where: bonds (distance) C4'-P energy: -37.947 bonds (distance) P-C4' energy: -45.635 flat angles C4'-P-C4' energy: -53.404 flat angles P-C4'-P energy: -31.976 tors. eta vs tors. theta energy: -56.990 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: 1 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -644.880543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.880543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.732489 (E_RNA) where: Base-Base interactions energy: -427.570 where: short stacking energy: -179.452 Base-Backbone interact. energy: -3.737 local terms energy: -214.426350 where: bonds (distance) C4'-P energy: -47.388 bonds (distance) P-C4' energy: -36.409 flat angles C4'-P-C4' energy: -46.963 flat angles P-C4'-P energy: -35.086 tors. eta vs tors. theta energy: -48.580 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: 7, replica: 8 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -623.154394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.154394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.158436 (E_RNA) where: Base-Base interactions energy: -407.606 where: short stacking energy: -174.774 Base-Backbone interact. energy: 0.236 local terms energy: -216.788072 where: bonds (distance) C4'-P energy: -43.437 bonds (distance) P-C4' energy: -45.525 flat angles C4'-P-C4' energy: -43.478 flat angles P-C4'-P energy: -34.890 tors. eta vs tors. theta energy: -49.458 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -629.218871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.218871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.147881 (E_RNA) where: Base-Base interactions energy: -420.279 where: short stacking energy: -184.376 Base-Backbone interact. energy: 0.627 local terms energy: -210.495452 where: bonds (distance) C4'-P energy: -48.085 bonds (distance) P-C4' energy: -34.083 flat angles C4'-P-C4' energy: -44.482 flat angles P-C4'-P energy: -29.181 tors. eta vs tors. theta energy: -54.665 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: 9, replica: 6 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -595.476737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.476737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.162791 (E_RNA) where: Base-Base interactions energy: -398.658 where: short stacking energy: -183.710 Base-Backbone interact. energy: 0.130 local terms energy: -197.634866 where: bonds (distance) C4'-P energy: -35.444 bonds (distance) P-C4' energy: -39.333 flat angles C4'-P-C4' energy: -46.568 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -53.807 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -572.298636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.298636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.018611 (E_RNA) where: Base-Base interactions energy: -391.630 where: short stacking energy: -161.590 Base-Backbone interact. energy: -1.535 local terms energy: -179.854037 where: bonds (distance) C4'-P energy: -38.435 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -38.499 flat angles P-C4'-P energy: -27.344 tors. eta vs tors. theta energy: -46.921 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: 4 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -821.337206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.337206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.473377 (E_RNA) where: Base-Base interactions energy: -560.654 where: short stacking energy: -227.582 Base-Backbone interact. energy: -0.079 local terms energy: -262.739695 where: bonds (distance) C4'-P energy: -46.965 bonds (distance) P-C4' energy: -49.862 flat angles C4'-P-C4' energy: -58.411 flat angles P-C4'-P energy: -33.202 tors. eta vs tors. theta energy: -74.300 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: 2, replica: 7 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -819.900436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.900436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.300652 (E_RNA) where: Base-Base interactions energy: -557.157 where: short stacking energy: -239.464 Base-Backbone interact. energy: -1.318 local terms energy: -261.825950 where: bonds (distance) C4'-P energy: -50.397 bonds (distance) P-C4' energy: -44.411 flat angles C4'-P-C4' energy: -57.645 flat angles P-C4'-P energy: -36.203 tors. eta vs tors. theta energy: -73.170 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -751.591479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.591479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.816172 (E_RNA) where: Base-Base interactions energy: -527.695 where: short stacking energy: -219.110 Base-Backbone interact. energy: -0.861 local terms energy: -225.260142 where: bonds (distance) C4'-P energy: -44.932 bonds (distance) P-C4' energy: -40.732 flat angles C4'-P-C4' energy: -43.847 flat angles P-C4'-P energy: -33.915 tors. eta vs tors. theta energy: -61.835 Dist. restrs. and SS energy: 2.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -716.272901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.272901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.442016 (E_RNA) where: Base-Base interactions energy: -481.350 where: short stacking energy: -217.953 Base-Backbone interact. energy: -1.224 local terms energy: -233.868346 where: bonds (distance) C4'-P energy: -38.699 bonds (distance) P-C4' energy: -46.162 flat angles C4'-P-C4' energy: -53.042 flat angles P-C4'-P energy: -29.223 tors. eta vs tors. theta energy: -66.742 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -662.275519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.275519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.948681 (E_RNA) where: Base-Base interactions energy: -440.190 where: short stacking energy: -179.400 Base-Backbone interact. energy: -0.393 local terms energy: -224.365285 where: bonds (distance) C4'-P energy: -39.666 bonds (distance) P-C4' energy: -46.207 flat angles C4'-P-C4' energy: -49.661 flat angles P-C4'-P energy: -30.597 tors. eta vs tors. theta energy: -58.235 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: 6, replica: 8 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -641.621365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.621365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.385914 (E_RNA) where: Base-Base interactions energy: -432.197 where: short stacking energy: -180.252 Base-Backbone interact. energy: 2.121 local terms energy: -212.309615 where: bonds (distance) C4'-P energy: -35.355 bonds (distance) P-C4' energy: -46.777 flat angles C4'-P-C4' energy: -36.861 flat angles P-C4'-P energy: -37.603 tors. eta vs tors. theta energy: -55.714 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -616.793911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.793911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.167781 (E_RNA) where: Base-Base interactions energy: -407.007 where: short stacking energy: -162.463 Base-Backbone interact. energy: 4.962 local terms energy: -216.122430 where: bonds (distance) C4'-P energy: -40.142 bonds (distance) P-C4' energy: -45.897 flat angles C4'-P-C4' energy: -49.537 flat angles P-C4'-P energy: -37.071 tors. eta vs tors. theta energy: -43.475 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -612.254502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.254502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.306099 (E_RNA) where: Base-Base interactions energy: -416.272 where: short stacking energy: -164.768 Base-Backbone interact. energy: -1.966 local terms energy: -195.068357 where: bonds (distance) C4'-P energy: -42.581 bonds (distance) P-C4' energy: -35.047 flat angles C4'-P-C4' energy: -45.107 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -48.872 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: 6 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -604.462004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.462004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.218236 (E_RNA) where: Base-Base interactions energy: -403.958 where: short stacking energy: -170.085 Base-Backbone interact. energy: -0.248 local terms energy: -202.012593 where: bonds (distance) C4'-P energy: -41.693 bonds (distance) P-C4' energy: -33.834 flat angles C4'-P-C4' energy: -40.415 flat angles P-C4'-P energy: -28.947 tors. eta vs tors. theta energy: -57.123 Dist. restrs. and SS energy: 1.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -576.292723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.292723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.499700 (E_RNA) where: Base-Base interactions energy: -391.841 where: short stacking energy: -162.402 Base-Backbone interact. energy: -0.401 local terms energy: -185.257911 where: bonds (distance) C4'-P energy: -40.147 bonds (distance) P-C4' energy: -44.425 flat angles C4'-P-C4' energy: -39.317 flat angles P-C4'-P energy: -14.186 tors. eta vs tors. theta energy: -47.184 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: 1, replica: 4 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -821.727014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.727014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.603957 (E_RNA) where: Base-Base interactions energy: -561.482 where: short stacking energy: -250.596 Base-Backbone interact. energy: 0.116 local terms energy: -263.237345 where: bonds (distance) C4'-P energy: -43.617 bonds (distance) P-C4' energy: -49.995 flat angles C4'-P-C4' energy: -55.649 flat angles P-C4'-P energy: -36.877 tors. eta vs tors. theta energy: -77.099 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: 2, replica: 7 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -808.858551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.858551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.736638 (E_RNA) where: Base-Base interactions energy: -555.269 where: short stacking energy: -245.155 Base-Backbone interact. energy: 1.546 local terms energy: -256.013841 where: bonds (distance) C4'-P energy: -51.454 bonds (distance) P-C4' energy: -50.386 flat angles C4'-P-C4' energy: -49.426 flat angles P-C4'-P energy: -33.157 tors. eta vs tors. theta energy: -71.591 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: 3, replica: 2 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -733.485673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.485673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.121277 (E_RNA) where: Base-Base interactions energy: -502.448 where: short stacking energy: -221.129 Base-Backbone interact. energy: -1.058 local terms energy: -230.615428 where: bonds (distance) C4'-P energy: -42.669 bonds (distance) P-C4' energy: -46.810 flat angles C4'-P-C4' energy: -53.139 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -65.269 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -759.545808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.545808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.552659 (E_RNA) where: Base-Base interactions energy: -526.544 where: short stacking energy: -219.457 Base-Backbone interact. energy: -0.595 local terms energy: -235.413781 where: bonds (distance) C4'-P energy: -47.177 bonds (distance) P-C4' energy: -46.551 flat angles C4'-P-C4' energy: -36.535 flat angles P-C4'-P energy: -34.551 tors. eta vs tors. theta energy: -70.600 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: 5, replica: 9 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -659.669359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.669359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.863878 (E_RNA) where: Base-Base interactions energy: -420.472 where: short stacking energy: -190.573 Base-Backbone interact. energy: -2.002 local terms energy: -239.390327 where: bonds (distance) C4'-P energy: -43.281 bonds (distance) P-C4' energy: -48.962 flat angles C4'-P-C4' energy: -51.649 flat angles P-C4'-P energy: -36.733 tors. eta vs tors. theta energy: -58.764 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: 6, replica: 8 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -649.225682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.225682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.276799 (E_RNA) where: Base-Base interactions energy: -439.652 where: short stacking energy: -198.882 Base-Backbone interact. energy: -0.040 local terms energy: -210.584352 where: bonds (distance) C4'-P energy: -36.496 bonds (distance) P-C4' energy: -47.970 flat angles C4'-P-C4' energy: -42.315 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -59.442 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: 7, replica: 5 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -635.741909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.741909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.024914 (E_RNA) where: Base-Base interactions energy: -413.312 where: short stacking energy: -189.148 Base-Backbone interact. energy: -0.681 local terms energy: -223.032013 where: bonds (distance) C4'-P energy: -45.824 bonds (distance) P-C4' energy: -45.145 flat angles C4'-P-C4' energy: -46.471 flat angles P-C4'-P energy: -28.238 tors. eta vs tors. theta energy: -57.355 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: 8, replica: 1 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -630.020618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.020618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.013557 (E_RNA) where: Base-Base interactions energy: -428.376 where: short stacking energy: -175.368 Base-Backbone interact. energy: 0.395 local terms energy: -205.033296 where: bonds (distance) C4'-P energy: -39.512 bonds (distance) P-C4' energy: -40.413 flat angles C4'-P-C4' energy: -44.813 flat angles P-C4'-P energy: -30.526 tors. eta vs tors. theta energy: -49.770 Dist. restrs. and SS energy: 2.993 (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: 6 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -618.506609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.506609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.211338 (E_RNA) where: Base-Base interactions energy: -409.492 where: short stacking energy: -176.203 Base-Backbone interact. energy: -0.395 local terms energy: -209.324247 where: bonds (distance) C4'-P energy: -40.653 bonds (distance) P-C4' energy: -48.328 flat angles C4'-P-C4' energy: -45.179 flat angles P-C4'-P energy: -26.775 tors. eta vs tors. theta energy: -48.389 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: 10, replica: 10 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -563.238674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.238674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.348580 (E_RNA) where: Base-Base interactions energy: -364.563 where: short stacking energy: -150.401 Base-Backbone interact. energy: -2.608 local terms energy: -198.177658 where: bonds (distance) C4'-P energy: -40.336 bonds (distance) P-C4' energy: -42.303 flat angles C4'-P-C4' energy: -39.096 flat angles P-C4'-P energy: -31.760 tors. eta vs tors. theta energy: -44.683 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: 1, replica: 4 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -828.533716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.533716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.407519 (E_RNA) where: Base-Base interactions energy: -562.202 where: short stacking energy: -238.460 Base-Backbone interact. energy: 0.067 local terms energy: -268.271967 where: bonds (distance) C4'-P energy: -52.083 bonds (distance) P-C4' energy: -47.875 flat angles C4'-P-C4' energy: -48.349 flat angles P-C4'-P energy: -40.366 tors. eta vs tors. theta energy: -79.599 Dist. restrs. and SS energy: 1.874 (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: 7 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -804.566109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.566109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.808968 (E_RNA) where: Base-Base interactions energy: -547.249 where: short stacking energy: -224.333 Base-Backbone interact. energy: -0.224 local terms energy: -257.336256 where: bonds (distance) C4'-P energy: -48.742 bonds (distance) P-C4' energy: -47.528 flat angles C4'-P-C4' energy: -57.208 flat angles P-C4'-P energy: -37.915 tors. eta vs tors. theta energy: -65.943 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: 2 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -737.383501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.383501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.346760 (E_RNA) where: Base-Base interactions energy: -493.646 where: short stacking energy: -201.971 Base-Backbone interact. energy: -0.594 local terms energy: -244.106997 where: bonds (distance) C4'-P energy: -44.614 bonds (distance) P-C4' energy: -48.218 flat angles C4'-P-C4' energy: -55.210 flat angles P-C4'-P energy: -29.590 tors. eta vs tors. theta energy: -66.474 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: 4, replica: 3 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -769.565641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.565641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.296328 (E_RNA) where: Base-Base interactions energy: -525.419 where: short stacking energy: -220.798 Base-Backbone interact. energy: -2.262 local terms energy: -243.615310 where: bonds (distance) C4'-P energy: -50.054 bonds (distance) P-C4' energy: -48.134 flat angles C4'-P-C4' energy: -44.602 flat angles P-C4'-P energy: -31.872 tors. eta vs tors. theta energy: -68.953 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: 5, replica: 9 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -647.804030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.804030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.588675 (E_RNA) where: Base-Base interactions energy: -447.448 where: short stacking energy: -191.577 Base-Backbone interact. energy: 1.020 local terms energy: -202.159903 where: bonds (distance) C4'-P energy: -41.170 bonds (distance) P-C4' energy: -27.929 flat angles C4'-P-C4' energy: -43.257 flat angles P-C4'-P energy: -26.430 tors. eta vs tors. theta energy: -63.374 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: 6, replica: 5 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -651.125140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.125140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.999876 (E_RNA) where: Base-Base interactions energy: -426.179 where: short stacking energy: -191.134 Base-Backbone interact. energy: -0.406 local terms energy: -226.415451 where: bonds (distance) C4'-P energy: -54.611 bonds (distance) P-C4' energy: -38.335 flat angles C4'-P-C4' energy: -40.757 flat angles P-C4'-P energy: -31.763 tors. eta vs tors. theta energy: -60.949 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: 75 Temperature: 1.200000 Total energy: -632.789818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.789818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.346868 (E_RNA) where: Base-Base interactions energy: -408.564 where: short stacking energy: -180.499 Base-Backbone interact. energy: 1.279 local terms energy: -227.061879 where: bonds (distance) C4'-P energy: -43.189 bonds (distance) P-C4' energy: -47.133 flat angles C4'-P-C4' energy: -47.811 flat angles P-C4'-P energy: -28.388 tors. eta vs tors. theta energy: -60.540 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: 8, replica: 6 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -618.333502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.333502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.144527 (E_RNA) where: Base-Base interactions energy: -438.477 where: short stacking energy: -178.899 Base-Backbone interact. energy: -0.231 local terms energy: -180.435638 where: bonds (distance) C4'-P energy: -36.923 bonds (distance) P-C4' energy: -23.350 flat angles C4'-P-C4' energy: -49.090 flat angles P-C4'-P energy: -28.716 tors. eta vs tors. theta energy: -42.357 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: 9, replica: 1 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -591.965646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.965646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.469632 (E_RNA) where: Base-Base interactions energy: -399.233 where: short stacking energy: -175.927 Base-Backbone interact. energy: -0.326 local terms energy: -194.910803 where: bonds (distance) C4'-P energy: -36.072 bonds (distance) P-C4' energy: -44.346 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -28.927 tors. eta vs tors. theta energy: -54.772 Dist. restrs. and SS energy: 2.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -573.636524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.636524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.876530 (E_RNA) where: Base-Base interactions energy: -376.526 where: short stacking energy: -168.857 Base-Backbone interact. energy: -0.391 local terms energy: -198.959678 where: bonds (distance) C4'-P energy: -40.977 bonds (distance) P-C4' energy: -40.558 flat angles C4'-P-C4' energy: -37.541 flat angles P-C4'-P energy: -28.496 tors. eta vs tors. theta energy: -51.388 Dist. restrs. and SS energy: 2.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -814.705842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.705842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.665846 (E_RNA) where: Base-Base interactions energy: -570.903 where: short stacking energy: -243.619 Base-Backbone interact. energy: -1.273 local terms energy: -244.489682 where: bonds (distance) C4'-P energy: -44.229 bonds (distance) P-C4' energy: -45.828 flat angles C4'-P-C4' energy: -54.274 flat angles P-C4'-P energy: -29.332 tors. eta vs tors. theta energy: -70.827 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: 7 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -812.798926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.798926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.577608 (E_RNA) where: Base-Base interactions energy: -559.320 where: short stacking energy: -232.565 Base-Backbone interact. energy: -0.526 local terms energy: -254.731111 where: bonds (distance) C4'-P energy: -45.102 bonds (distance) P-C4' energy: -47.197 flat angles C4'-P-C4' energy: -54.118 flat angles P-C4'-P energy: -36.050 tors. eta vs tors. theta energy: -72.264 Dist. restrs. and SS energy: 1.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -741.189513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.189513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.534300 (E_RNA) where: Base-Base interactions energy: -497.649 where: short stacking energy: -201.715 Base-Backbone interact. energy: -0.349 local terms energy: -244.535574 where: bonds (distance) C4'-P energy: -47.691 bonds (distance) P-C4' energy: -42.046 flat angles C4'-P-C4' energy: -53.062 flat angles P-C4'-P energy: -33.719 tors. eta vs tors. theta energy: -68.018 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: 4, replica: 3 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -783.239175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.239175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.184253 (E_RNA) where: Base-Base interactions energy: -545.481 where: short stacking energy: -235.352 Base-Backbone interact. energy: -0.639 local terms energy: -238.064175 where: bonds (distance) C4'-P energy: -39.041 bonds (distance) P-C4' energy: -37.367 flat angles C4'-P-C4' energy: -53.346 flat angles P-C4'-P energy: -31.685 tors. eta vs tors. theta energy: -76.626 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: 9 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -681.983542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.983542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.540003 (E_RNA) where: Base-Base interactions energy: -457.468 where: short stacking energy: -193.936 Base-Backbone interact. energy: 0.174 local terms energy: -225.245710 where: bonds (distance) C4'-P energy: -40.582 bonds (distance) P-C4' energy: -42.938 flat angles C4'-P-C4' energy: -49.347 flat angles P-C4'-P energy: -34.586 tors. eta vs tors. theta energy: -57.793 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: 6, replica: 5 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -649.774399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.774399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.933630 (E_RNA) where: Base-Base interactions energy: -433.558 where: short stacking energy: -186.875 Base-Backbone interact. energy: -0.203 local terms energy: -217.173018 where: bonds (distance) C4'-P energy: -38.413 bonds (distance) P-C4' energy: -46.584 flat angles C4'-P-C4' energy: -48.328 flat angles P-C4'-P energy: -31.291 tors. eta vs tors. theta energy: -52.557 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: 76 Temperature: 1.200000 Total energy: -632.578752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.578752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.363866 (E_RNA) where: Base-Base interactions energy: -429.160 where: short stacking energy: -186.464 Base-Backbone interact. energy: -0.627 local terms energy: -203.576837 where: bonds (distance) C4'-P energy: -32.279 bonds (distance) P-C4' energy: -42.113 flat angles C4'-P-C4' energy: -33.280 flat angles P-C4'-P energy: -35.403 tors. eta vs tors. theta energy: -60.502 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: 8, replica: 8 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -618.967230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.967230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.203791 (E_RNA) where: Base-Base interactions energy: -415.785 where: short stacking energy: -166.507 Base-Backbone interact. energy: -0.211 local terms energy: -204.207275 where: bonds (distance) C4'-P energy: -42.832 bonds (distance) P-C4' energy: -32.172 flat angles C4'-P-C4' energy: -46.585 flat angles P-C4'-P energy: -30.124 tors. eta vs tors. theta energy: -52.494 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: 1 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -592.724554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.724554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.439437 (E_RNA) where: Base-Base interactions energy: -396.959 where: short stacking energy: -180.891 Base-Backbone interact. energy: 0.472 local terms energy: -196.951997 where: bonds (distance) C4'-P energy: -38.557 bonds (distance) P-C4' energy: -33.306 flat angles C4'-P-C4' energy: -44.248 flat angles P-C4'-P energy: -31.717 tors. eta vs tors. theta energy: -49.125 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -570.250085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.250085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.802955 (E_RNA) where: Base-Base interactions energy: -375.208 where: short stacking energy: -149.599 Base-Backbone interact. energy: -1.556 local terms energy: -194.038962 where: bonds (distance) C4'-P energy: -37.029 bonds (distance) P-C4' energy: -41.061 flat angles C4'-P-C4' energy: -50.407 flat angles P-C4'-P energy: -26.497 tors. eta vs tors. theta energy: -39.044 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -824.881027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.881027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.523469 (E_RNA) where: Base-Base interactions energy: -569.761 where: short stacking energy: -246.893 Base-Backbone interact. energy: 1.446 local terms energy: -257.208948 where: bonds (distance) C4'-P energy: -47.991 bonds (distance) P-C4' energy: -40.852 flat angles C4'-P-C4' energy: -53.956 flat angles P-C4'-P energy: -37.257 tors. eta vs tors. theta energy: -77.153 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: 2, replica: 7 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -800.586930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.586930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.132722 (E_RNA) where: Base-Base interactions energy: -560.160 where: short stacking energy: -230.890 Base-Backbone interact. energy: -0.244 local terms energy: -240.728927 where: bonds (distance) C4'-P energy: -36.691 bonds (distance) P-C4' energy: -48.374 flat angles C4'-P-C4' energy: -49.628 flat angles P-C4'-P energy: -35.323 tors. eta vs tors. theta energy: -70.712 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: 2 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -743.761640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.761640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.346185 (E_RNA) where: Base-Base interactions energy: -511.286 where: short stacking energy: -213.513 Base-Backbone interact. energy: -0.676 local terms energy: -232.384519 where: bonds (distance) C4'-P energy: -43.763 bonds (distance) P-C4' energy: -39.335 flat angles C4'-P-C4' energy: -57.437 flat angles P-C4'-P energy: -29.227 tors. eta vs tors. theta energy: -62.622 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: 4, replica: 3 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -776.293544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.293544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.685628 (E_RNA) where: Base-Base interactions energy: -532.630 where: short stacking energy: -229.492 Base-Backbone interact. energy: -0.685 local terms energy: -244.370922 where: bonds (distance) C4'-P energy: -47.587 bonds (distance) P-C4' energy: -40.129 flat angles C4'-P-C4' energy: -54.116 flat angles P-C4'-P energy: -36.489 tors. eta vs tors. theta energy: -66.050 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: 5, replica: 9 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -660.005935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.005935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.847207 (E_RNA) where: Base-Base interactions energy: -432.959 where: short stacking energy: -196.338 Base-Backbone interact. energy: -0.660 local terms energy: -228.228226 where: bonds (distance) C4'-P energy: -43.834 bonds (distance) P-C4' energy: -45.289 flat angles C4'-P-C4' energy: -46.441 flat angles P-C4'-P energy: -29.800 tors. eta vs tors. theta energy: -62.865 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: 6, replica: 6 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -646.698402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.698402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.071570 (E_RNA) where: Base-Base interactions energy: -445.266 where: short stacking energy: -187.432 Base-Backbone interact. energy: -0.917 local terms energy: -200.888742 where: bonds (distance) C4'-P energy: -41.331 bonds (distance) P-C4' energy: -38.545 flat angles C4'-P-C4' energy: -40.774 flat angles P-C4'-P energy: -26.565 tors. eta vs tors. theta energy: -53.673 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -624.921730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.921730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.050583 (E_RNA) where: Base-Base interactions energy: -411.115 where: short stacking energy: -189.613 Base-Backbone interact. energy: 0.272 local terms energy: -215.207382 where: bonds (distance) C4'-P energy: -39.957 bonds (distance) P-C4' energy: -45.167 flat angles C4'-P-C4' energy: -46.936 flat angles P-C4'-P energy: -32.987 tors. eta vs tors. theta energy: -50.161 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: 8, replica: 8 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -621.465015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.465015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.576206 (E_RNA) where: Base-Base interactions energy: -425.483 where: short stacking energy: -189.238 Base-Backbone interact. energy: 0.287 local terms energy: -198.379377 where: bonds (distance) C4'-P energy: -32.368 bonds (distance) P-C4' energy: -35.499 flat angles C4'-P-C4' energy: -48.486 flat angles P-C4'-P energy: -29.092 tors. eta vs tors. theta energy: -52.934 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: 1 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -579.417192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.417192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.459179 (E_RNA) where: Base-Base interactions energy: -393.338 where: short stacking energy: -162.632 Base-Backbone interact. energy: -0.349 local terms energy: -187.772315 where: bonds (distance) C4'-P energy: -37.089 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -40.021 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -58.531 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: 10, replica: 10 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -568.739390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.739390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.812445 (E_RNA) where: Base-Base interactions energy: -372.306 where: short stacking energy: -156.023 Base-Backbone interact. energy: -1.289 local terms energy: -197.217522 where: bonds (distance) C4'-P energy: -39.867 bonds (distance) P-C4' energy: -44.352 flat angles C4'-P-C4' energy: -38.822 flat angles P-C4'-P energy: -30.707 tors. eta vs tors. theta energy: -43.469 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: 1, replica: 4 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -819.222424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.222424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.841887 (E_RNA) where: Base-Base interactions energy: -569.524 where: short stacking energy: -235.532 Base-Backbone interact. energy: -0.359 local terms energy: -249.959147 where: bonds (distance) C4'-P energy: -47.778 bonds (distance) P-C4' energy: -44.057 flat angles C4'-P-C4' energy: -45.253 flat angles P-C4'-P energy: -39.839 tors. eta vs tors. theta energy: -73.033 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: 7 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -795.028609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.028609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.411943 (E_RNA) where: Base-Base interactions energy: -539.466 where: short stacking energy: -215.970 Base-Backbone interact. energy: -0.435 local terms energy: -257.511404 where: bonds (distance) C4'-P energy: -48.971 bonds (distance) P-C4' energy: -50.233 flat angles C4'-P-C4' energy: -53.758 flat angles P-C4'-P energy: -37.184 tors. eta vs tors. theta energy: -67.366 Dist. restrs. and SS energy: 2.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -798.749280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.749280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.625726 (E_RNA) where: Base-Base interactions energy: -547.360 where: short stacking energy: -227.157 Base-Backbone interact. energy: -0.749 local terms energy: -251.516821 where: bonds (distance) C4'-P energy: -37.954 bonds (distance) P-C4' energy: -51.356 flat angles C4'-P-C4' energy: -51.256 flat angles P-C4'-P energy: -33.192 tors. eta vs tors. theta energy: -77.759 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: 4, replica: 2 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -736.139771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.139771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.635439 (E_RNA) where: Base-Base interactions energy: -508.830 where: short stacking energy: -210.824 Base-Backbone interact. energy: 0.937 local terms energy: -230.742111 where: bonds (distance) C4'-P energy: -28.116 bonds (distance) P-C4' energy: -51.281 flat angles C4'-P-C4' energy: -56.646 flat angles P-C4'-P energy: -29.668 tors. eta vs tors. theta energy: -65.031 Dist. restrs. and SS energy: 2.496 (S_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: -661.645934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.645934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.005523 (E_RNA) where: Base-Base interactions energy: -443.901 where: short stacking energy: -185.775 Base-Backbone interact. energy: -0.487 local terms energy: -218.617202 where: bonds (distance) C4'-P energy: -45.853 bonds (distance) P-C4' energy: -43.504 flat angles C4'-P-C4' energy: -43.790 flat angles P-C4'-P energy: -31.751 tors. eta vs tors. theta energy: -53.718 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: 6, replica: 6 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -650.558166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.558166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.176223 (E_RNA) where: Base-Base interactions energy: -429.700 where: short stacking energy: -185.161 Base-Backbone interact. energy: -0.474 local terms energy: -222.001787 where: bonds (distance) C4'-P energy: -42.684 bonds (distance) P-C4' energy: -39.605 flat angles C4'-P-C4' energy: -45.940 flat angles P-C4'-P energy: -34.166 tors. eta vs tors. theta energy: -59.608 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: 7, replica: 8 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -616.819829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.819829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.929483 (E_RNA) where: Base-Base interactions energy: -416.284 where: short stacking energy: -183.460 Base-Backbone interact. energy: -0.541 local terms energy: -201.104455 where: bonds (distance) C4'-P energy: -34.057 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -52.353 flat angles P-C4'-P energy: -32.364 tors. eta vs tors. theta energy: -55.513 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: 5 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -637.277199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.277199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.905761 (E_RNA) where: Base-Base interactions energy: -436.417 where: short stacking energy: -173.565 Base-Backbone interact. energy: 0.413 local terms energy: -203.902218 where: bonds (distance) C4'-P energy: -34.399 bonds (distance) P-C4' energy: -34.603 flat angles C4'-P-C4' energy: -48.651 flat angles P-C4'-P energy: -32.390 tors. eta vs tors. theta energy: -53.859 Dist. restrs. and SS energy: 2.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -600.885886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.885886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.720314 (E_RNA) where: Base-Base interactions energy: -399.287 where: short stacking energy: -165.889 Base-Backbone interact. energy: -1.233 local terms energy: -201.200135 where: bonds (distance) C4'-P energy: -38.810 bonds (distance) P-C4' energy: -46.020 flat angles C4'-P-C4' energy: -41.021 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -50.104 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: 10, replica: 1 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -579.211790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.211790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.404804 (E_RNA) where: Base-Base interactions energy: -385.250 where: short stacking energy: -163.735 Base-Backbone interact. energy: 0.166 local terms energy: -195.320642 where: bonds (distance) C4'-P energy: -34.848 bonds (distance) P-C4' energy: -36.144 flat angles C4'-P-C4' energy: -41.919 flat angles P-C4'-P energy: -33.880 tors. eta vs tors. theta energy: -48.530 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: 4 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -822.172824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.172824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.511467 (E_RNA) where: Base-Base interactions energy: -557.651 where: short stacking energy: -226.261 Base-Backbone interact. energy: -0.778 local terms energy: -265.082539 where: bonds (distance) C4'-P energy: -51.316 bonds (distance) P-C4' energy: -42.573 flat angles C4'-P-C4' energy: -51.961 flat angles P-C4'-P energy: -39.456 tors. eta vs tors. theta energy: -79.777 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: 2, replica: 7 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -804.153361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.153361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.581283 (E_RNA) where: Base-Base interactions energy: -554.841 where: short stacking energy: -234.519 Base-Backbone interact. energy: -1.221 local terms energy: -249.519289 where: bonds (distance) C4'-P energy: -44.327 bonds (distance) P-C4' energy: -42.381 flat angles C4'-P-C4' energy: -51.968 flat angles P-C4'-P energy: -43.418 tors. eta vs tors. theta energy: -67.425 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: 3, replica: 3 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -785.656744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.656744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.667303 (E_RNA) where: Base-Base interactions energy: -531.520 where: short stacking energy: -223.619 Base-Backbone interact. energy: -0.410 local terms energy: -254.736999 where: bonds (distance) C4'-P energy: -37.255 bonds (distance) P-C4' energy: -51.056 flat angles C4'-P-C4' energy: -56.275 flat angles P-C4'-P energy: -33.133 tors. eta vs tors. theta energy: -77.018 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: 4, replica: 2 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -738.210954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.210954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.194676 (E_RNA) where: Base-Base interactions energy: -495.111 where: short stacking energy: -209.617 Base-Backbone interact. energy: -1.584 local terms energy: -243.499671 where: bonds (distance) C4'-P energy: -38.029 bonds (distance) P-C4' energy: -53.260 flat angles C4'-P-C4' energy: -53.871 flat angles P-C4'-P energy: -32.852 tors. eta vs tors. theta energy: -65.488 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: 5, replica: 9 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -640.405712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.405712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.468362 (E_RNA) where: Base-Base interactions energy: -433.948 where: short stacking energy: -182.046 Base-Backbone interact. energy: 3.562 local terms energy: -212.081735 where: bonds (distance) C4'-P energy: -48.174 bonds (distance) P-C4' energy: -34.116 flat angles C4'-P-C4' energy: -40.324 flat angles P-C4'-P energy: -34.977 tors. eta vs tors. theta energy: -54.491 Dist. restrs. and SS energy: 2.063 (S_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: 79 Temperature: 1.150000 Total energy: -671.487853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.487853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.985642 (E_RNA) where: Base-Base interactions energy: -462.914 where: short stacking energy: -199.372 Base-Backbone interact. energy: -0.256 local terms energy: -209.814942 where: bonds (distance) C4'-P energy: -33.230 bonds (distance) P-C4' energy: -48.650 flat angles C4'-P-C4' energy: -41.133 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -62.016 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: 7, replica: 8 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -636.516980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.516980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.352008 (E_RNA) where: Base-Base interactions energy: -432.187 where: short stacking energy: -187.886 Base-Backbone interact. energy: -0.572 local terms energy: -204.593206 where: bonds (distance) C4'-P energy: -46.781 bonds (distance) P-C4' energy: -31.085 flat angles C4'-P-C4' energy: -45.712 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -56.337 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: 8, replica: 10 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -627.457040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.457040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.874682 (E_RNA) where: Base-Base interactions energy: -410.791 where: short stacking energy: -180.337 Base-Backbone interact. energy: -1.459 local terms energy: -216.624290 where: bonds (distance) C4'-P energy: -36.976 bonds (distance) P-C4' energy: -47.873 flat angles C4'-P-C4' energy: -47.349 flat angles P-C4'-P energy: -26.472 tors. eta vs tors. theta energy: -57.955 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -594.419352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.419352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.868495 (E_RNA) where: Base-Base interactions energy: -406.142 where: short stacking energy: -185.102 Base-Backbone interact. energy: -0.174 local terms energy: -188.552669 where: bonds (distance) C4'-P energy: -29.202 bonds (distance) P-C4' energy: -41.161 flat angles C4'-P-C4' energy: -37.182 flat angles P-C4'-P energy: -27.554 tors. eta vs tors. theta energy: -53.453 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -585.070139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.070139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.529756 (E_RNA) where: Base-Base interactions energy: -388.209 where: short stacking energy: -181.495 Base-Backbone interact. energy: -0.905 local terms energy: -197.416394 where: bonds (distance) C4'-P energy: -31.263 bonds (distance) P-C4' energy: -43.387 flat angles C4'-P-C4' energy: -44.885 flat angles P-C4'-P energy: -26.197 tors. eta vs tors. theta energy: -51.684 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: 1, replica: 4 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -800.149896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.149896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.800384 (E_RNA) where: Base-Base interactions energy: -550.278 where: short stacking energy: -233.398 Base-Backbone interact. energy: -0.654 local terms energy: -250.868378 where: bonds (distance) C4'-P energy: -44.406 bonds (distance) P-C4' energy: -48.046 flat angles C4'-P-C4' energy: -50.713 flat angles P-C4'-P energy: -38.239 tors. eta vs tors. theta energy: -69.464 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: 2, replica: 7 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -815.179696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.179696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.597893 (E_RNA) where: Base-Base interactions energy: -562.047 where: short stacking energy: -242.284 Base-Backbone interact. energy: -0.533 local terms energy: -255.017925 where: bonds (distance) C4'-P energy: -32.568 bonds (distance) P-C4' energy: -53.177 flat angles C4'-P-C4' energy: -56.084 flat angles P-C4'-P energy: -34.414 tors. eta vs tors. theta energy: -78.775 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: 3 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -796.510122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.510122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.340299 (E_RNA) where: Base-Base interactions energy: -540.046 where: short stacking energy: -236.014 Base-Backbone interact. energy: -0.443 local terms energy: -257.850988 where: bonds (distance) C4'-P energy: -48.492 bonds (distance) P-C4' energy: -44.952 flat angles C4'-P-C4' energy: -51.169 flat angles P-C4'-P energy: -34.133 tors. eta vs tors. theta energy: -79.105 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: 4, replica: 2 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -759.657020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.657020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.804413 (E_RNA) where: Base-Base interactions energy: -522.659 where: short stacking energy: -209.282 Base-Backbone interact. energy: -0.759 local terms energy: -238.385515 where: bonds (distance) C4'-P energy: -40.921 bonds (distance) P-C4' energy: -52.515 flat angles C4'-P-C4' energy: -48.816 flat angles P-C4'-P energy: -26.393 tors. eta vs tors. theta energy: -69.742 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: 5, replica: 6 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -666.224118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.224118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.730619 (E_RNA) where: Base-Base interactions energy: -460.297 where: short stacking energy: -198.332 Base-Backbone interact. energy: 1.132 local terms energy: -207.565612 where: bonds (distance) C4'-P energy: -34.126 bonds (distance) P-C4' energy: -42.709 flat angles C4'-P-C4' energy: -48.681 flat angles P-C4'-P energy: -32.571 tors. eta vs tors. theta energy: -49.479 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -640.129028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.129028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.419937 (E_RNA) where: Base-Base interactions energy: -442.271 where: short stacking energy: -192.357 Base-Backbone interact. energy: -1.217 local terms energy: -198.932327 where: bonds (distance) C4'-P energy: -40.299 bonds (distance) P-C4' energy: -37.687 flat angles C4'-P-C4' energy: -44.893 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -53.693 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: 7, replica: 8 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -644.256139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.256139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.583856 (E_RNA) where: Base-Base interactions energy: -414.886 where: short stacking energy: -180.958 Base-Backbone interact. energy: 1.979 local terms energy: -234.677250 where: bonds (distance) C4'-P energy: -48.118 bonds (distance) P-C4' energy: -44.791 flat angles C4'-P-C4' energy: -55.126 flat angles P-C4'-P energy: -27.026 tors. eta vs tors. theta energy: -59.616 Dist. restrs. and SS energy: 3.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -629.615638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.615638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.939451 (E_RNA) where: Base-Base interactions energy: -424.099 where: short stacking energy: -186.391 Base-Backbone interact. energy: -1.224 local terms energy: -206.617093 where: bonds (distance) C4'-P energy: -34.525 bonds (distance) P-C4' energy: -38.869 flat angles C4'-P-C4' energy: -43.334 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -65.843 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: 9, replica: 1 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -585.467712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.467712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.638884 (E_RNA) where: Base-Base interactions energy: -397.833 where: short stacking energy: -172.877 Base-Backbone interact. energy: -0.180 local terms energy: -189.626292 where: bonds (distance) C4'-P energy: -46.350 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -34.746 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -58.860 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: 10, replica: 5 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -583.995659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.995659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.768950 (E_RNA) where: Base-Base interactions energy: -399.651 where: short stacking energy: -173.474 Base-Backbone interact. energy: 0.087 local terms energy: -187.205018 where: bonds (distance) C4'-P energy: -34.253 bonds (distance) P-C4' energy: -45.454 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -27.104 tors. eta vs tors. theta energy: -50.037 Dist. restrs. and SS energy: 2.773 (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: 4 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -820.269328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.269328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.274224 (E_RNA) where: Base-Base interactions energy: -551.806 where: short stacking energy: -242.241 Base-Backbone interact. energy: -0.060 local terms energy: -269.408081 where: bonds (distance) C4'-P energy: -50.155 bonds (distance) P-C4' energy: -48.743 flat angles C4'-P-C4' energy: -52.518 flat angles P-C4'-P energy: -41.821 tors. eta vs tors. theta energy: -76.171 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: 7 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -812.660728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.660728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.459500 (E_RNA) where: Base-Base interactions energy: -560.572 where: short stacking energy: -249.737 Base-Backbone interact. energy: -1.590 local terms energy: -252.296894 where: bonds (distance) C4'-P energy: -46.763 bonds (distance) P-C4' energy: -39.960 flat angles C4'-P-C4' energy: -53.785 flat angles P-C4'-P energy: -34.981 tors. eta vs tors. theta energy: -76.809 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: 3, replica: 3 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -774.104916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.104916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.737233 (E_RNA) where: Base-Base interactions energy: -527.722 where: short stacking energy: -222.713 Base-Backbone interact. energy: -0.107 local terms energy: -247.908385 where: bonds (distance) C4'-P energy: -48.450 bonds (distance) P-C4' energy: -44.060 flat angles C4'-P-C4' energy: -48.880 flat angles P-C4'-P energy: -33.921 tors. eta vs tors. theta energy: -72.597 Dist. restrs. and SS energy: 1.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -760.254703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.254703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.794739 (E_RNA) where: Base-Base interactions energy: -535.615 where: short stacking energy: -210.655 Base-Backbone interact. energy: -1.115 local terms energy: -224.064433 where: bonds (distance) C4'-P energy: -43.614 bonds (distance) P-C4' energy: -47.301 flat angles C4'-P-C4' energy: -41.848 flat angles P-C4'-P energy: -28.644 tors. eta vs tors. theta energy: -62.658 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: 5, replica: 6 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -695.853301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.853301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.803150 (E_RNA) where: Base-Base interactions energy: -471.762 where: short stacking energy: -203.031 Base-Backbone interact. energy: -0.730 local terms energy: -225.311236 where: bonds (distance) C4'-P energy: -36.877 bonds (distance) P-C4' energy: -45.736 flat angles C4'-P-C4' energy: -49.039 flat angles P-C4'-P energy: -38.522 tors. eta vs tors. theta energy: -55.137 Dist. restrs. and SS energy: 1.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -643.863983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.863983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.362619 (E_RNA) where: Base-Base interactions energy: -434.774 where: short stacking energy: -194.718 Base-Backbone interact. energy: -1.375 local terms energy: -208.213169 where: bonds (distance) C4'-P energy: -34.721 bonds (distance) P-C4' energy: -40.036 flat angles C4'-P-C4' energy: -50.241 flat angles P-C4'-P energy: -30.408 tors. eta vs tors. theta energy: -52.807 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: 7, replica: 9 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -630.740055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.740055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.972772 (E_RNA) where: Base-Base interactions energy: -411.478 where: short stacking energy: -179.530 Base-Backbone interact. energy: -1.531 local terms energy: -218.963406 where: bonds (distance) C4'-P energy: -44.890 bonds (distance) P-C4' energy: -49.535 flat angles C4'-P-C4' energy: -47.253 flat angles P-C4'-P energy: -28.343 tors. eta vs tors. theta energy: -48.943 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: 8, replica: 10 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -620.107323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.107323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.956010 (E_RNA) where: Base-Base interactions energy: -419.011 where: short stacking energy: -178.889 Base-Backbone interact. energy: 0.684 local terms energy: -202.629290 where: bonds (distance) C4'-P energy: -35.423 bonds (distance) P-C4' energy: -38.974 flat angles C4'-P-C4' energy: -46.354 flat angles P-C4'-P energy: -29.988 tors. eta vs tors. theta energy: -51.891 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: 9, replica: 1 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -589.143277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.143277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.008742 (E_RNA) where: Base-Base interactions energy: -394.686 where: short stacking energy: -184.468 Base-Backbone interact. energy: 0.775 local terms energy: -197.097013 where: bonds (distance) C4'-P energy: -38.556 bonds (distance) P-C4' energy: -33.589 flat angles C4'-P-C4' energy: -48.807 flat angles P-C4'-P energy: -26.101 tors. eta vs tors. theta energy: -50.045 Dist. restrs. and SS energy: 1.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -570.155118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.155118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.648891 (E_RNA) where: Base-Base interactions energy: -385.588 where: short stacking energy: -160.290 Base-Backbone interact. energy: 0.539 local terms energy: -186.599904 where: bonds (distance) C4'-P energy: -34.388 bonds (distance) P-C4' energy: -36.297 flat angles C4'-P-C4' energy: -48.011 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -42.719 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: 1, replica: 7 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -816.737784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.737784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.926411 (E_RNA) where: Base-Base interactions energy: -554.443 where: short stacking energy: -227.406 Base-Backbone interact. energy: -0.048 local terms energy: -263.434891 where: bonds (distance) C4'-P energy: -47.289 bonds (distance) P-C4' energy: -50.289 flat angles C4'-P-C4' energy: -49.396 flat angles P-C4'-P energy: -38.017 tors. eta vs tors. theta energy: -78.444 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: 2, replica: 4 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -795.897852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.897852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.370006 (E_RNA) where: Base-Base interactions energy: -550.186 where: short stacking energy: -231.895 Base-Backbone interact. energy: -0.656 local terms energy: -245.528105 where: bonds (distance) C4'-P energy: -44.379 bonds (distance) P-C4' energy: -48.808 flat angles C4'-P-C4' energy: -48.273 flat angles P-C4'-P energy: -31.195 tors. eta vs tors. theta energy: -72.873 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -780.366385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.366385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.993796 (E_RNA) where: Base-Base interactions energy: -533.215 where: short stacking energy: -229.093 Base-Backbone interact. energy: -1.037 local terms energy: -247.741775 where: bonds (distance) C4'-P energy: -36.460 bonds (distance) P-C4' energy: -51.120 flat angles C4'-P-C4' energy: -55.084 flat angles P-C4'-P energy: -35.248 tors. eta vs tors. theta energy: -69.831 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: 4, replica: 2 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -728.906628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.906628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.714610 (E_RNA) where: Base-Base interactions energy: -493.936 where: short stacking energy: -217.291 Base-Backbone interact. energy: -0.439 local terms energy: -235.339551 where: bonds (distance) C4'-P energy: -37.140 bonds (distance) P-C4' energy: -44.841 flat angles C4'-P-C4' energy: -54.069 flat angles P-C4'-P energy: -33.536 tors. eta vs tors. theta energy: -65.753 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: 5, replica: 6 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -702.908615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.908615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.806533 (E_RNA) where: Base-Base interactions energy: -468.464 where: short stacking energy: -193.998 Base-Backbone interact. energy: -0.670 local terms energy: -234.672803 where: bonds (distance) C4'-P energy: -47.454 bonds (distance) P-C4' energy: -44.179 flat angles C4'-P-C4' energy: -48.430 flat angles P-C4'-P energy: -28.879 tors. eta vs tors. theta energy: -65.730 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: 6, replica: 8 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -667.552202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.552202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.469791 (E_RNA) where: Base-Base interactions energy: -440.259 where: short stacking energy: -201.242 Base-Backbone interact. energy: -0.458 local terms energy: -228.752994 where: bonds (distance) C4'-P energy: -47.695 bonds (distance) P-C4' energy: -40.332 flat angles C4'-P-C4' energy: -51.281 flat angles P-C4'-P energy: -30.591 tors. eta vs tors. theta energy: -58.854 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: 7, replica: 9 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -611.732607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.732607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.223548 (E_RNA) where: Base-Base interactions energy: -415.263 where: short stacking energy: -185.081 Base-Backbone interact. energy: -0.412 local terms energy: -197.548514 where: bonds (distance) C4'-P energy: -35.215 bonds (distance) P-C4' energy: -31.481 flat angles C4'-P-C4' energy: -43.216 flat angles P-C4'-P energy: -33.068 tors. eta vs tors. theta energy: -54.568 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: 10 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -623.823988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.823988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.320151 (E_RNA) where: Base-Base interactions energy: -421.945 where: short stacking energy: -186.606 Base-Backbone interact. energy: 0.277 local terms energy: -202.651471 where: bonds (distance) C4'-P energy: -34.442 bonds (distance) P-C4' energy: -41.118 flat angles C4'-P-C4' energy: -49.529 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -52.392 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: 1 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -589.037851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.037851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.447209 (E_RNA) where: Base-Base interactions energy: -388.911 where: short stacking energy: -166.072 Base-Backbone interact. energy: -0.918 local terms energy: -201.619009 where: bonds (distance) C4'-P energy: -40.501 bonds (distance) P-C4' energy: -39.716 flat angles C4'-P-C4' energy: -41.554 flat angles P-C4'-P energy: -28.756 tors. eta vs tors. theta energy: -51.091 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: 5 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -580.381491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.381491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.532796 (E_RNA) where: Base-Base interactions energy: -386.058 where: short stacking energy: -164.749 Base-Backbone interact. energy: -0.461 local terms energy: -196.013962 where: bonds (distance) C4'-P energy: -35.605 bonds (distance) P-C4' energy: -48.430 flat angles C4'-P-C4' energy: -42.453 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: -51.510 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: 1, replica: 7 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -819.180718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.180718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.957467 (E_RNA) where: Base-Base interactions energy: -560.074 where: short stacking energy: -241.516 Base-Backbone interact. energy: -0.000 local terms energy: -259.883787 where: bonds (distance) C4'-P energy: -44.570 bonds (distance) P-C4' energy: -49.169 flat angles C4'-P-C4' energy: -53.516 flat angles P-C4'-P energy: -33.515 tors. eta vs tors. theta energy: -79.113 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: 2, replica: 4 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -793.560756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.560756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.049559 (E_RNA) where: Base-Base interactions energy: -534.831 where: short stacking energy: -219.831 Base-Backbone interact. energy: -0.413 local terms energy: -259.805703 where: bonds (distance) C4'-P energy: -45.966 bonds (distance) P-C4' energy: -50.742 flat angles C4'-P-C4' energy: -44.569 flat angles P-C4'-P energy: -41.498 tors. eta vs tors. theta energy: -77.031 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: 3, replica: 3 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -784.064988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.064988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.161229 (E_RNA) where: Base-Base interactions energy: -546.330 where: short stacking energy: -230.596 Base-Backbone interact. energy: -1.648 local terms energy: -237.183985 where: bonds (distance) C4'-P energy: -47.873 bonds (distance) P-C4' energy: -47.761 flat angles C4'-P-C4' energy: -43.194 flat angles P-C4'-P energy: -26.628 tors. eta vs tors. theta energy: -71.729 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: 2 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -739.767558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.767558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.795049 (E_RNA) where: Base-Base interactions energy: -498.850 where: short stacking energy: -208.715 Base-Backbone interact. energy: 2.237 local terms energy: -244.181832 where: bonds (distance) C4'-P energy: -37.699 bonds (distance) P-C4' energy: -51.523 flat angles C4'-P-C4' energy: -54.010 flat angles P-C4'-P energy: -37.889 tors. eta vs tors. theta energy: -63.060 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: 5, replica: 6 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -697.300974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.300974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.104172 (E_RNA) where: Base-Base interactions energy: -474.738 where: short stacking energy: -209.394 Base-Backbone interact. energy: -2.253 local terms energy: -221.113243 where: bonds (distance) C4'-P energy: -38.749 bonds (distance) P-C4' energy: -45.241 flat angles C4'-P-C4' energy: -42.908 flat angles P-C4'-P energy: -28.869 tors. eta vs tors. theta energy: -65.346 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: 6, replica: 8 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -645.627699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.627699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.224583 (E_RNA) where: Base-Base interactions energy: -429.323 where: short stacking energy: -188.948 Base-Backbone interact. energy: -0.674 local terms energy: -216.228009 where: bonds (distance) C4'-P energy: -41.360 bonds (distance) P-C4' energy: -47.338 flat angles C4'-P-C4' energy: -43.326 flat angles P-C4'-P energy: -32.176 tors. eta vs tors. theta energy: -52.028 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -624.288412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.288412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.472114 (E_RNA) where: Base-Base interactions energy: -422.148 where: short stacking energy: -196.589 Base-Backbone interact. energy: -0.568 local terms energy: -202.755345 where: bonds (distance) C4'-P energy: -40.709 bonds (distance) P-C4' energy: -42.535 flat angles C4'-P-C4' energy: -40.831 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -58.544 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: 8, replica: 1 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -616.060182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.060182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.297367 (E_RNA) where: Base-Base interactions energy: -409.595 where: short stacking energy: -179.189 Base-Backbone interact. energy: -1.701 local terms energy: -206.001683 where: bonds (distance) C4'-P energy: -36.538 bonds (distance) P-C4' energy: -43.884 flat angles C4'-P-C4' energy: -44.380 flat angles P-C4'-P energy: -29.760 tors. eta vs tors. theta energy: -51.439 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: 10 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -597.323157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.323157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.775403 (E_RNA) where: Base-Base interactions energy: -416.838 where: short stacking energy: -191.428 Base-Backbone interact. energy: -0.189 local terms energy: -182.748591 where: bonds (distance) C4'-P energy: -37.516 bonds (distance) P-C4' energy: -31.880 flat angles C4'-P-C4' energy: -39.032 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -51.705 Dist. restrs. and SS energy: 2.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -564.880183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.880183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.325417 (E_RNA) where: Base-Base interactions energy: -380.922 where: short stacking energy: -162.718 Base-Backbone interact. energy: -1.083 local terms energy: -184.320399 where: bonds (distance) C4'-P energy: -47.114 bonds (distance) P-C4' energy: -39.355 flat angles C4'-P-C4' energy: -20.149 flat angles P-C4'-P energy: -26.683 tors. eta vs tors. theta energy: -51.019 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: 1, replica: 7 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -821.928282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.928282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.680909 (E_RNA) where: Base-Base interactions energy: -574.142 where: short stacking energy: -236.061 Base-Backbone interact. energy: -1.295 local terms energy: -248.243362 where: bonds (distance) C4'-P energy: -34.706 bonds (distance) P-C4' energy: -53.334 flat angles C4'-P-C4' energy: -54.805 flat angles P-C4'-P energy: -29.190 tors. eta vs tors. theta energy: -76.209 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: 2, replica: 4 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -795.961225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.961225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.820743 (E_RNA) where: Base-Base interactions energy: -538.050 where: short stacking energy: -239.142 Base-Backbone interact. energy: -2.075 local terms energy: -256.696374 where: bonds (distance) C4'-P energy: -48.712 bonds (distance) P-C4' energy: -47.478 flat angles C4'-P-C4' energy: -50.265 flat angles P-C4'-P energy: -37.002 tors. eta vs tors. theta energy: -73.239 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: 3, replica: 3 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -786.380613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.380613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.868730 (E_RNA) where: Base-Base interactions energy: -541.715 where: short stacking energy: -225.904 Base-Backbone interact. energy: -1.693 local terms energy: -244.460025 where: bonds (distance) C4'-P energy: -37.575 bonds (distance) P-C4' energy: -47.144 flat angles C4'-P-C4' energy: -48.143 flat angles P-C4'-P energy: -32.554 tors. eta vs tors. theta energy: -79.044 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: 2 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -752.982818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.982818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.760132 (E_RNA) where: Base-Base interactions energy: -526.951 where: short stacking energy: -232.028 Base-Backbone interact. energy: -0.393 local terms energy: -226.416638 where: bonds (distance) C4'-P energy: -36.859 bonds (distance) P-C4' energy: -35.656 flat angles C4'-P-C4' energy: -52.135 flat angles P-C4'-P energy: -32.817 tors. eta vs tors. theta energy: -68.949 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: 8 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -657.077867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.077867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.378567 (E_RNA) where: Base-Base interactions energy: -440.720 where: short stacking energy: -181.355 Base-Backbone interact. energy: 0.356 local terms energy: -218.014740 where: bonds (distance) C4'-P energy: -37.855 bonds (distance) P-C4' energy: -46.839 flat angles C4'-P-C4' energy: -55.947 flat angles P-C4'-P energy: -27.975 tors. eta vs tors. theta energy: -49.397 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: 6, replica: 6 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -678.436924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.436924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.139906 (E_RNA) where: Base-Base interactions energy: -448.840 where: short stacking energy: -191.332 Base-Backbone interact. energy: 0.324 local terms energy: -231.623830 where: bonds (distance) C4'-P energy: -46.406 bonds (distance) P-C4' energy: -44.054 flat angles C4'-P-C4' energy: -46.801 flat angles P-C4'-P energy: -34.372 tors. eta vs tors. theta energy: -59.990 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: 7, replica: 1 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -631.203327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.203327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.733700 (E_RNA) where: Base-Base interactions energy: -416.293 where: short stacking energy: -194.594 Base-Backbone interact. energy: -1.186 local terms energy: -214.254611 where: bonds (distance) C4'-P energy: -37.310 bonds (distance) P-C4' energy: -37.672 flat angles C4'-P-C4' energy: -55.658 flat angles P-C4'-P energy: -26.964 tors. eta vs tors. theta energy: -56.650 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: 8, replica: 9 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -614.537479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.537479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.317063 (E_RNA) where: Base-Base interactions energy: -404.280 where: short stacking energy: -176.787 Base-Backbone interact. energy: -1.439 local terms energy: -209.598378 where: bonds (distance) C4'-P energy: -51.547 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -50.791 flat angles P-C4'-P energy: -30.249 tors. eta vs tors. theta energy: -48.705 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: 9, replica: 5 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -580.358744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.358744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.157162 (E_RNA) where: Base-Base interactions energy: -391.584 where: short stacking energy: -159.855 Base-Backbone interact. energy: -0.414 local terms energy: -190.159109 where: bonds (distance) C4'-P energy: -36.926 bonds (distance) P-C4' energy: -38.569 flat angles C4'-P-C4' energy: -42.315 flat angles P-C4'-P energy: -26.419 tors. eta vs tors. theta energy: -45.929 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: 10 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -562.417391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.417391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.989166 (E_RNA) where: Base-Base interactions energy: -390.218 where: short stacking energy: -146.983 Base-Backbone interact. energy: -1.904 local terms energy: -170.866905 where: bonds (distance) C4'-P energy: -37.971 bonds (distance) P-C4' energy: -40.319 flat angles C4'-P-C4' energy: -36.687 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -36.219 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -832.288511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.288511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.232053 (E_RNA) where: Base-Base interactions energy: -561.996 where: short stacking energy: -237.495 Base-Backbone interact. energy: -1.668 local terms energy: -269.567235 where: bonds (distance) C4'-P energy: -49.178 bonds (distance) P-C4' energy: -52.655 flat angles C4'-P-C4' energy: -55.420 flat angles P-C4'-P energy: -34.476 tors. eta vs tors. theta energy: -77.838 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: 2, replica: 4 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -783.527393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.527393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.917081 (E_RNA) where: Base-Base interactions energy: -531.959 where: short stacking energy: -222.768 Base-Backbone interact. energy: -0.356 local terms energy: -253.602378 where: bonds (distance) C4'-P energy: -43.288 bonds (distance) P-C4' energy: -52.432 flat angles C4'-P-C4' energy: -46.352 flat angles P-C4'-P energy: -32.925 tors. eta vs tors. theta energy: -78.605 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: 3, replica: 3 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -786.686886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.686886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.963521 (E_RNA) where: Base-Base interactions energy: -544.932 where: short stacking energy: -226.179 Base-Backbone interact. energy: 0.602 local terms energy: -244.633325 where: bonds (distance) C4'-P energy: -38.139 bonds (distance) P-C4' energy: -45.368 flat angles C4'-P-C4' energy: -51.020 flat angles P-C4'-P energy: -36.532 tors. eta vs tors. theta energy: -73.573 Dist. restrs. and SS energy: 2.277 (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: 85 Temperature: 1.050000 Total energy: -754.857749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.857749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.444360 (E_RNA) where: Base-Base interactions energy: -516.795 where: short stacking energy: -209.833 Base-Backbone interact. energy: -1.147 local terms energy: -238.502592 where: bonds (distance) C4'-P energy: -45.086 bonds (distance) P-C4' energy: -42.930 flat angles C4'-P-C4' energy: -49.277 flat angles P-C4'-P energy: -28.760 tors. eta vs tors. theta energy: -72.449 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: 8 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -671.471348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.471348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.438561 (E_RNA) where: Base-Base interactions energy: -455.066 where: short stacking energy: -194.258 Base-Backbone interact. energy: -0.295 local terms energy: -217.078248 where: bonds (distance) C4'-P energy: -38.770 bonds (distance) P-C4' energy: -41.982 flat angles C4'-P-C4' energy: -41.135 flat angles P-C4'-P energy: -35.566 tors. eta vs tors. theta energy: -59.626 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: 85 Temperature: 1.150000 Total energy: -653.318580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.318580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.008491 (E_RNA) where: Base-Base interactions energy: -449.737 where: short stacking energy: -200.025 Base-Backbone interact. energy: -0.247 local terms energy: -205.024486 where: bonds (distance) C4'-P energy: -29.179 bonds (distance) P-C4' energy: -45.122 flat angles C4'-P-C4' energy: -47.707 flat angles P-C4'-P energy: -28.501 tors. eta vs tors. theta energy: -54.515 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: 7, replica: 6 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -631.396252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.396252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.857699 (E_RNA) where: Base-Base interactions energy: -426.199 where: short stacking energy: -187.092 Base-Backbone interact. energy: -0.798 local terms energy: -205.860968 where: bonds (distance) C4'-P energy: -40.332 bonds (distance) P-C4' energy: -40.407 flat angles C4'-P-C4' energy: -45.599 flat angles P-C4'-P energy: -27.125 tors. eta vs tors. theta energy: -52.398 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: 8, replica: 9 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -638.024529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.024529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.520908 (E_RNA) where: Base-Base interactions energy: -434.713 where: short stacking energy: -207.730 Base-Backbone interact. energy: -1.149 local terms energy: -203.658521 where: bonds (distance) C4'-P energy: -41.033 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -46.770 flat angles P-C4'-P energy: -31.779 tors. eta vs tors. theta energy: -56.343 Dist. restrs. and SS energy: 1.496 (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: 5 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -576.218215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.218215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.135655 (E_RNA) where: Base-Base interactions energy: -379.217 where: short stacking energy: -167.164 Base-Backbone interact. energy: 3.148 local terms energy: -202.066826 where: bonds (distance) C4'-P energy: -37.836 bonds (distance) P-C4' energy: -45.167 flat angles C4'-P-C4' energy: -46.067 flat angles P-C4'-P energy: -26.921 tors. eta vs tors. theta energy: -46.075 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: 10, replica: 10 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -565.674387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.674387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.343135 (E_RNA) where: Base-Base interactions energy: -393.775 where: short stacking energy: -162.086 Base-Backbone interact. energy: -1.050 local terms energy: -171.518476 where: bonds (distance) C4'-P energy: -32.970 bonds (distance) P-C4' energy: -37.255 flat angles C4'-P-C4' energy: -37.604 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -40.320 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: 1, replica: 7 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -837.355814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.355814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.737344 (E_RNA) where: Base-Base interactions energy: -567.319 where: short stacking energy: -238.433 Base-Backbone interact. energy: -0.923 local terms energy: -269.496007 where: bonds (distance) C4'-P energy: -51.307 bonds (distance) P-C4' energy: -52.228 flat angles C4'-P-C4' energy: -48.296 flat angles P-C4'-P energy: -36.745 tors. eta vs tors. theta energy: -80.920 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -818.506938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.506938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.350045 (E_RNA) where: Base-Base interactions energy: -557.040 where: short stacking energy: -242.590 Base-Backbone interact. energy: -1.206 local terms energy: -261.103487 where: bonds (distance) C4'-P energy: -44.575 bonds (distance) P-C4' energy: -48.476 flat angles C4'-P-C4' energy: -55.671 flat angles P-C4'-P energy: -33.938 tors. eta vs tors. theta energy: -78.443 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -794.073403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.073403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.349146 (E_RNA) where: Base-Base interactions energy: -542.237 where: short stacking energy: -226.807 Base-Backbone interact. energy: 0.193 local terms energy: -253.304555 where: bonds (distance) C4'-P energy: -51.824 bonds (distance) P-C4' energy: -45.392 flat angles C4'-P-C4' energy: -42.683 flat angles P-C4'-P energy: -36.676 tors. eta vs tors. theta energy: -76.729 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: 4, replica: 2 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -751.840027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.840027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.650355 (E_RNA) where: Base-Base interactions energy: -529.711 where: short stacking energy: -217.292 Base-Backbone interact. energy: -0.034 local terms energy: -222.905072 where: bonds (distance) C4'-P energy: -31.322 bonds (distance) P-C4' energy: -44.712 flat angles C4'-P-C4' energy: -53.395 flat angles P-C4'-P energy: -29.738 tors. eta vs tors. theta energy: -63.738 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: 5, replica: 8 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -675.630680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.630680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.787884 (E_RNA) where: Base-Base interactions energy: -439.593 where: short stacking energy: -197.010 Base-Backbone interact. energy: 0.675 local terms energy: -237.869604 where: bonds (distance) C4'-P energy: -48.774 bonds (distance) P-C4' energy: -48.703 flat angles C4'-P-C4' energy: -54.837 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -60.217 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: 6, replica: 1 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -646.256572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.256572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.407490 (E_RNA) where: Base-Base interactions energy: -426.625 where: short stacking energy: -186.255 Base-Backbone interact. energy: -0.060 local terms energy: -220.722347 where: bonds (distance) C4'-P energy: -37.585 bonds (distance) P-C4' energy: -42.660 flat angles C4'-P-C4' energy: -49.006 flat angles P-C4'-P energy: -35.169 tors. eta vs tors. theta energy: -56.303 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: 9 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -630.003078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.003078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.314338 (E_RNA) where: Base-Base interactions energy: -426.008 where: short stacking energy: -173.777 Base-Backbone interact. energy: 0.223 local terms energy: -204.529695 where: bonds (distance) C4'-P energy: -41.116 bonds (distance) P-C4' energy: -43.765 flat angles C4'-P-C4' energy: -47.082 flat angles P-C4'-P energy: -28.412 tors. eta vs tors. theta energy: -44.155 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -593.266936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.266936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.055646 (E_RNA) where: Base-Base interactions energy: -399.899 where: short stacking energy: -170.799 Base-Backbone interact. energy: -0.540 local terms energy: -194.617040 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -38.751 flat angles C4'-P-C4' energy: -49.324 flat angles P-C4'-P energy: -28.781 tors. eta vs tors. theta energy: -52.803 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: 9, replica: 5 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -611.336549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.336549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.557054 (E_RNA) where: Base-Base interactions energy: -410.241 where: short stacking energy: -173.113 Base-Backbone interact. energy: -0.951 local terms energy: -202.364622 where: bonds (distance) C4'-P energy: -33.898 bonds (distance) P-C4' energy: -41.415 flat angles C4'-P-C4' energy: -45.526 flat angles P-C4'-P energy: -26.679 tors. eta vs tors. theta energy: -54.846 Dist. restrs. and SS energy: 2.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -574.914645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.914645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.734910 (E_RNA) where: Base-Base interactions energy: -390.892 where: short stacking energy: -148.396 Base-Backbone interact. energy: 1.211 local terms energy: -186.053577 where: bonds (distance) C4'-P energy: -38.941 bonds (distance) P-C4' energy: -40.431 flat angles C4'-P-C4' energy: -46.437 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -34.449 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -819.881145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.881145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.823712 (E_RNA) where: Base-Base interactions energy: -560.716 where: short stacking energy: -231.482 Base-Backbone interact. energy: -0.651 local terms energy: -259.456073 where: bonds (distance) C4'-P energy: -51.286 bonds (distance) P-C4' energy: -38.660 flat angles C4'-P-C4' energy: -50.485 flat angles P-C4'-P energy: -38.800 tors. eta vs tors. theta energy: -80.226 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: 87 Temperature: 0.950000 Total energy: -817.604845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.604845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.288679 (E_RNA) where: Base-Base interactions energy: -557.858 where: short stacking energy: -238.370 Base-Backbone interact. energy: -1.953 local terms energy: -259.477840 where: bonds (distance) C4'-P energy: -46.626 bonds (distance) P-C4' energy: -45.690 flat angles C4'-P-C4' energy: -53.337 flat angles P-C4'-P energy: -33.867 tors. eta vs tors. theta energy: -79.959 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: 3, replica: 3 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -787.931597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.931597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.191281 (E_RNA) where: Base-Base interactions energy: -537.014 where: short stacking energy: -227.665 Base-Backbone interact. energy: -1.275 local terms energy: -250.902793 where: bonds (distance) C4'-P energy: -46.951 bonds (distance) P-C4' energy: -46.976 flat angles C4'-P-C4' energy: -44.051 flat angles P-C4'-P energy: -39.340 tors. eta vs tors. theta energy: -73.586 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: 2 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -731.435337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.435337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.546840 (E_RNA) where: Base-Base interactions energy: -509.991 where: short stacking energy: -202.517 Base-Backbone interact. energy: -1.026 local terms energy: -221.529662 where: bonds (distance) C4'-P energy: -39.130 bonds (distance) P-C4' energy: -42.654 flat angles C4'-P-C4' energy: -46.907 flat angles P-C4'-P energy: -30.959 tors. eta vs tors. theta energy: -61.880 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: 8 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -666.330124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.330124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.325048 (E_RNA) where: Base-Base interactions energy: -440.842 where: short stacking energy: -202.397 Base-Backbone interact. energy: -1.721 local terms energy: -224.761475 where: bonds (distance) C4'-P energy: -40.848 bonds (distance) P-C4' energy: -48.486 flat angles C4'-P-C4' energy: -41.353 flat angles P-C4'-P energy: -28.645 tors. eta vs tors. theta energy: -65.430 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: 9 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -667.989015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.989015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.958151 (E_RNA) where: Base-Base interactions energy: -438.644 where: short stacking energy: -199.301 Base-Backbone interact. energy: -0.988 local terms energy: -231.326129 where: bonds (distance) C4'-P energy: -48.695 bonds (distance) P-C4' energy: -38.415 flat angles C4'-P-C4' energy: -48.156 flat angles P-C4'-P energy: -33.467 tors. eta vs tors. theta energy: -62.593 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: 7, replica: 1 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -626.935778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.935778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.681455 (E_RNA) where: Base-Base interactions energy: -423.920 where: short stacking energy: -184.239 Base-Backbone interact. energy: -0.346 local terms energy: -203.416122 where: bonds (distance) C4'-P energy: -34.280 bonds (distance) P-C4' energy: -40.714 flat angles C4'-P-C4' energy: -43.629 flat angles P-C4'-P energy: -26.411 tors. eta vs tors. theta energy: -58.383 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: 8, replica: 6 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -612.901146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.901146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.267407 (E_RNA) where: Base-Base interactions energy: -420.347 where: short stacking energy: -176.661 Base-Backbone interact. energy: -0.268 local terms energy: -193.652282 where: bonds (distance) C4'-P energy: -32.863 bonds (distance) P-C4' energy: -42.924 flat angles C4'-P-C4' energy: -41.968 flat angles P-C4'-P energy: -25.839 tors. eta vs tors. theta energy: -50.059 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: 9, replica: 5 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -601.305499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.305499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.970490 (E_RNA) where: Base-Base interactions energy: -399.055 where: short stacking energy: -170.749 Base-Backbone interact. energy: -0.411 local terms energy: -202.504475 where: bonds (distance) C4'-P energy: -41.673 bonds (distance) P-C4' energy: -40.645 flat angles C4'-P-C4' energy: -33.675 flat angles P-C4'-P energy: -35.348 tors. eta vs tors. theta energy: -51.163 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -594.396966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.396966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.812039 (E_RNA) where: Base-Base interactions energy: -390.495 where: short stacking energy: -163.649 Base-Backbone interact. energy: 3.513 local terms energy: -207.830313 where: bonds (distance) C4'-P energy: -47.945 bonds (distance) P-C4' energy: -43.080 flat angles C4'-P-C4' energy: -42.405 flat angles P-C4'-P energy: -30.610 tors. eta vs tors. theta energy: -43.789 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -825.371469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.371469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.639499 (E_RNA) where: Base-Base interactions energy: -574.641 where: short stacking energy: -250.169 Base-Backbone interact. energy: -0.881 local terms energy: -252.117752 where: bonds (distance) C4'-P energy: -41.444 bonds (distance) P-C4' energy: -50.690 flat angles C4'-P-C4' energy: -53.384 flat angles P-C4'-P energy: -27.902 tors. eta vs tors. theta energy: -78.698 Dist. restrs. and SS energy: 2.268 (S_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: 88 Temperature: 0.950000 Total energy: -810.172387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.172387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.858035 (E_RNA) where: Base-Base interactions energy: -551.223 where: short stacking energy: -238.925 Base-Backbone interact. energy: -0.292 local terms energy: -260.342732 where: bonds (distance) C4'-P energy: -49.457 bonds (distance) P-C4' energy: -45.977 flat angles C4'-P-C4' energy: -51.473 flat angles P-C4'-P energy: -40.179 tors. eta vs tors. theta energy: -73.256 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: 3, replica: 3 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -790.585287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.585287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.729624 (E_RNA) where: Base-Base interactions energy: -545.376 where: short stacking energy: -232.455 Base-Backbone interact. energy: -0.649 local terms energy: -245.704281 where: bonds (distance) C4'-P energy: -47.370 bonds (distance) P-C4' energy: -42.637 flat angles C4'-P-C4' energy: -50.993 flat angles P-C4'-P energy: -35.075 tors. eta vs tors. theta energy: -69.630 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: 88 Temperature: 1.050000 Total energy: -748.478963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.478963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.095937 (E_RNA) where: Base-Base interactions energy: -519.645 where: short stacking energy: -214.994 Base-Backbone interact. energy: 0.871 local terms energy: -230.322283 where: bonds (distance) C4'-P energy: -43.412 bonds (distance) P-C4' energy: -38.905 flat angles C4'-P-C4' energy: -49.731 flat angles P-C4'-P energy: -34.159 tors. eta vs tors. theta energy: -64.115 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: 5, replica: 8 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -709.153714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.153714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.024704 (E_RNA) where: Base-Base interactions energy: -475.785 where: short stacking energy: -209.678 Base-Backbone interact. energy: -0.133 local terms energy: -234.106019 where: bonds (distance) C4'-P energy: -50.113 bonds (distance) P-C4' energy: -43.233 flat angles C4'-P-C4' energy: -44.260 flat angles P-C4'-P energy: -29.014 tors. eta vs tors. theta energy: -67.486 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: 6, replica: 9 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -667.714615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.714615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.620585 (E_RNA) where: Base-Base interactions energy: -446.188 where: short stacking energy: -186.559 Base-Backbone interact. energy: -0.473 local terms energy: -221.959165 where: bonds (distance) C4'-P energy: -48.198 bonds (distance) P-C4' energy: -37.592 flat angles C4'-P-C4' energy: -47.516 flat angles P-C4'-P energy: -34.395 tors. eta vs tors. theta energy: -54.259 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -617.491293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.491293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.736495 (E_RNA) where: Base-Base interactions energy: -404.336 where: short stacking energy: -168.275 Base-Backbone interact. energy: -1.651 local terms energy: -211.749323 where: bonds (distance) C4'-P energy: -42.060 bonds (distance) P-C4' energy: -45.959 flat angles C4'-P-C4' energy: -44.493 flat angles P-C4'-P energy: -31.116 tors. eta vs tors. theta energy: -48.121 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -641.685729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.685729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.558606 (E_RNA) where: Base-Base interactions energy: -429.274 where: short stacking energy: -178.896 Base-Backbone interact. energy: 0.525 local terms energy: -213.809763 where: bonds (distance) C4'-P energy: -42.030 bonds (distance) P-C4' energy: -45.109 flat angles C4'-P-C4' energy: -50.653 flat angles P-C4'-P energy: -30.237 tors. eta vs tors. theta energy: -45.781 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -587.577837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.577837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.095224 (E_RNA) where: Base-Base interactions energy: -400.019 where: short stacking energy: -173.648 Base-Backbone interact. energy: -1.178 local terms energy: -187.898452 where: bonds (distance) C4'-P energy: -34.125 bonds (distance) P-C4' energy: -36.459 flat angles C4'-P-C4' energy: -39.367 flat angles P-C4'-P energy: -25.888 tors. eta vs tors. theta energy: -52.060 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: 10, replica: 5 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -575.552300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.552300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.207747 (E_RNA) where: Base-Base interactions energy: -389.647 where: short stacking energy: -165.259 Base-Backbone interact. energy: -0.087 local terms energy: -187.474050 where: bonds (distance) C4'-P energy: -32.004 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -44.377 flat angles P-C4'-P energy: -33.723 tors. eta vs tors. theta energy: -48.892 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: 1, replica: 7 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -824.400729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.400729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.284042 (E_RNA) where: Base-Base interactions energy: -559.479 where: short stacking energy: -242.205 Base-Backbone interact. energy: -0.330 local terms energy: -265.475218 where: bonds (distance) C4'-P energy: -45.740 bonds (distance) P-C4' energy: -39.853 flat angles C4'-P-C4' energy: -57.364 flat angles P-C4'-P energy: -44.453 tors. eta vs tors. theta energy: -78.064 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: 2, replica: 4 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -797.054701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.054701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.015296 (E_RNA) where: Base-Base interactions energy: -548.878 where: short stacking energy: -239.847 Base-Backbone interact. energy: -0.705 local terms energy: -249.432121 where: bonds (distance) C4'-P energy: -45.265 bonds (distance) P-C4' energy: -43.683 flat angles C4'-P-C4' energy: -52.342 flat angles P-C4'-P energy: -33.478 tors. eta vs tors. theta energy: -74.665 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: 3, replica: 3 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -771.282338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.282338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.083057 (E_RNA) where: Base-Base interactions energy: -535.939 where: short stacking energy: -218.862 Base-Backbone interact. energy: 1.693 local terms energy: -237.837311 where: bonds (distance) C4'-P energy: -48.183 bonds (distance) P-C4' energy: -40.919 flat angles C4'-P-C4' energy: -44.402 flat angles P-C4'-P energy: -38.174 tors. eta vs tors. theta energy: -66.158 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: 8 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -710.106375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.106375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.259449 (E_RNA) where: Base-Base interactions energy: -483.678 where: short stacking energy: -216.338 Base-Backbone interact. energy: -0.176 local terms energy: -227.405140 where: bonds (distance) C4'-P energy: -38.392 bonds (distance) P-C4' energy: -43.337 flat angles C4'-P-C4' energy: -44.147 flat angles P-C4'-P energy: -36.286 tors. eta vs tors. theta energy: -65.243 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: 5, replica: 2 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -715.584956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.584956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.323854 (E_RNA) where: Base-Base interactions energy: -506.700 where: short stacking energy: -197.638 Base-Backbone interact. energy: -2.020 local terms energy: -207.603868 where: bonds (distance) C4'-P energy: -44.951 bonds (distance) P-C4' energy: -40.917 flat angles C4'-P-C4' energy: -41.686 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -56.054 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: 1 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -632.208986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.208986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.285416 (E_RNA) where: Base-Base interactions energy: -419.616 where: short stacking energy: -173.263 Base-Backbone interact. energy: -0.459 local terms energy: -215.210056 where: bonds (distance) C4'-P energy: -44.476 bonds (distance) P-C4' energy: -43.644 flat angles C4'-P-C4' energy: -43.870 flat angles P-C4'-P energy: -34.720 tors. eta vs tors. theta energy: -48.500 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: 7, replica: 9 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -627.225645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.225645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.865804 (E_RNA) where: Base-Base interactions energy: -405.741 where: short stacking energy: -180.582 Base-Backbone interact. energy: 2.612 local terms energy: -224.736161 where: bonds (distance) C4'-P energy: -41.799 bonds (distance) P-C4' energy: -42.408 flat angles C4'-P-C4' energy: -45.059 flat angles P-C4'-P energy: -37.191 tors. eta vs tors. theta energy: -58.279 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: 89 Temperature: 1.250000 Total energy: -608.667485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.667485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.127351 (E_RNA) where: Base-Base interactions energy: -409.848 where: short stacking energy: -179.862 Base-Backbone interact. energy: -0.770 local terms energy: -202.508785 where: bonds (distance) C4'-P energy: -38.915 bonds (distance) P-C4' energy: -40.317 flat angles C4'-P-C4' energy: -43.579 flat angles P-C4'-P energy: -31.660 tors. eta vs tors. theta energy: -48.039 Dist. restrs. and SS energy: 4.460 (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: 10 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -593.478384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.478384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.735010 (E_RNA) where: Base-Base interactions energy: -398.093 where: short stacking energy: -157.968 Base-Backbone interact. energy: -0.383 local terms energy: -196.259119 where: bonds (distance) C4'-P energy: -35.843 bonds (distance) P-C4' energy: -41.330 flat angles C4'-P-C4' energy: -48.549 flat angles P-C4'-P energy: -29.454 tors. eta vs tors. theta energy: -41.083 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: 5 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -574.894124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.894124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.426551 (E_RNA) where: Base-Base interactions energy: -391.316 where: short stacking energy: -172.219 Base-Backbone interact. energy: -0.474 local terms energy: -184.635957 where: bonds (distance) C4'-P energy: -33.415 bonds (distance) P-C4' energy: -35.582 flat angles C4'-P-C4' energy: -44.594 flat angles P-C4'-P energy: -27.498 tors. eta vs tors. theta energy: -43.547 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: 1, replica: 7 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -831.072829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.072829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.257432 (E_RNA) where: Base-Base interactions energy: -562.161 where: short stacking energy: -248.112 Base-Backbone interact. energy: -0.149 local terms energy: -269.947963 where: bonds (distance) C4'-P energy: -49.093 bonds (distance) P-C4' energy: -48.655 flat angles C4'-P-C4' energy: -55.740 flat angles P-C4'-P energy: -35.031 tors. eta vs tors. theta energy: -81.428 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: 4 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -786.232954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.232954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.951005 (E_RNA) where: Base-Base interactions energy: -541.908 where: short stacking energy: -232.368 Base-Backbone interact. energy: -1.634 local terms energy: -244.409032 where: bonds (distance) C4'-P energy: -41.510 bonds (distance) P-C4' energy: -45.977 flat angles C4'-P-C4' energy: -48.157 flat angles P-C4'-P energy: -37.321 tors. eta vs tors. theta energy: -71.444 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: 3, replica: 3 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -777.724526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.724526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.526992 (E_RNA) where: Base-Base interactions energy: -542.229 where: short stacking energy: -244.580 Base-Backbone interact. energy: -0.147 local terms energy: -237.151118 where: bonds (distance) C4'-P energy: -45.776 bonds (distance) P-C4' energy: -42.536 flat angles C4'-P-C4' energy: -47.160 flat angles P-C4'-P energy: -29.199 tors. eta vs tors. theta energy: -72.481 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: 4, replica: 8 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -710.466723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.466723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.486718 (E_RNA) where: Base-Base interactions energy: -494.671 where: short stacking energy: -212.225 Base-Backbone interact. energy: -0.530 local terms energy: -216.286076 where: bonds (distance) C4'-P energy: -44.466 bonds (distance) P-C4' energy: -35.272 flat angles C4'-P-C4' energy: -43.442 flat angles P-C4'-P energy: -30.062 tors. eta vs tors. theta energy: -63.044 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: 5, replica: 2 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -695.623620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.623620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.152607 (E_RNA) where: Base-Base interactions energy: -472.006 where: short stacking energy: -208.257 Base-Backbone interact. energy: -0.592 local terms energy: -224.554440 where: bonds (distance) C4'-P energy: -46.151 bonds (distance) P-C4' energy: -44.114 flat angles C4'-P-C4' energy: -50.111 flat angles P-C4'-P energy: -27.441 tors. eta vs tors. theta energy: -56.737 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: 6, replica: 1 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -638.075870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.075870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.678402 (E_RNA) where: Base-Base interactions energy: -421.363 where: short stacking energy: -200.466 Base-Backbone interact. energy: -1.616 local terms energy: -218.699087 where: bonds (distance) C4'-P energy: -47.230 bonds (distance) P-C4' energy: -45.797 flat angles C4'-P-C4' energy: -42.367 flat angles P-C4'-P energy: -28.466 tors. eta vs tors. theta energy: -54.840 Dist. restrs. and SS energy: 3.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -643.683460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.683460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.861448 (E_RNA) where: Base-Base interactions energy: -428.219 where: short stacking energy: -180.130 Base-Backbone interact. energy: -0.792 local terms energy: -215.850447 where: bonds (distance) C4'-P energy: -42.011 bonds (distance) P-C4' energy: -40.353 flat angles C4'-P-C4' energy: -48.662 flat angles P-C4'-P energy: -32.435 tors. eta vs tors. theta energy: -52.389 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: 8, replica: 9 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -610.565246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.565246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.571269 (E_RNA) where: Base-Base interactions energy: -412.089 where: short stacking energy: -164.191 Base-Backbone interact. energy: -0.379 local terms energy: -200.103699 where: bonds (distance) C4'-P energy: -15.196 bonds (distance) P-C4' energy: -48.436 flat angles C4'-P-C4' energy: -50.937 flat angles P-C4'-P energy: -34.480 tors. eta vs tors. theta energy: -51.055 Dist. restrs. and SS energy: 2.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -603.981507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.981507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.132853 (E_RNA) where: Base-Base interactions energy: -393.469 where: short stacking energy: -170.830 Base-Backbone interact. energy: -0.152 local terms energy: -211.511021 where: bonds (distance) C4'-P energy: -41.773 bonds (distance) P-C4' energy: -37.459 flat angles C4'-P-C4' energy: -46.376 flat angles P-C4'-P energy: -31.033 tors. eta vs tors. theta energy: -54.871 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: 10, replica: 10 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -568.826057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.826057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.159924 (E_RNA) where: Base-Base interactions energy: -386.840 where: short stacking energy: -166.840 Base-Backbone interact. energy: -0.729 local terms energy: -184.591018 where: bonds (distance) C4'-P energy: -35.636 bonds (distance) P-C4' energy: -41.251 flat angles C4'-P-C4' energy: -40.991 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -44.396 Dist. restrs. and SS energy: 3.334 (S_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: 91 Temperature: 0.900000 Total energy: -817.530760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.530760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.181771 (E_RNA) where: Base-Base interactions energy: -544.444 where: short stacking energy: -239.677 Base-Backbone interact. energy: -2.476 local terms energy: -271.261722 where: bonds (distance) C4'-P energy: -47.183 bonds (distance) P-C4' energy: -51.010 flat angles C4'-P-C4' energy: -51.744 flat angles P-C4'-P energy: -41.503 tors. eta vs tors. theta energy: -79.822 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: 2, replica: 4 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -795.209191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.209191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.017205 (E_RNA) where: Base-Base interactions energy: -549.844 where: short stacking energy: -239.913 Base-Backbone interact. energy: -0.350 local terms energy: -245.823236 where: bonds (distance) C4'-P energy: -44.693 bonds (distance) P-C4' energy: -45.872 flat angles C4'-P-C4' energy: -53.989 flat angles P-C4'-P energy: -28.908 tors. eta vs tors. theta energy: -72.361 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: 91 Temperature: 1.000000 Total energy: -775.672667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.672667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.767853 (E_RNA) where: Base-Base interactions energy: -545.972 where: short stacking energy: -240.650 Base-Backbone interact. energy: 3.928 local terms energy: -234.723250 where: bonds (distance) C4'-P energy: -36.614 bonds (distance) P-C4' energy: -42.754 flat angles C4'-P-C4' energy: -51.462 flat angles P-C4'-P energy: -37.923 tors. eta vs tors. theta energy: -65.970 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: 4, replica: 8 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -727.372470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.372470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.921469 (E_RNA) where: Base-Base interactions energy: -487.568 where: short stacking energy: -207.785 Base-Backbone interact. energy: -1.795 local terms energy: -238.559015 where: bonds (distance) C4'-P energy: -52.968 bonds (distance) P-C4' energy: -43.384 flat angles C4'-P-C4' energy: -45.652 flat angles P-C4'-P energy: -30.264 tors. eta vs tors. theta energy: -66.291 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: 5, replica: 2 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -687.712851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.712851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.230049 (E_RNA) where: Base-Base interactions energy: -447.867 where: short stacking energy: -194.330 Base-Backbone interact. energy: -0.290 local terms energy: -241.072625 where: bonds (distance) C4'-P energy: -45.035 bonds (distance) P-C4' energy: -52.700 flat angles C4'-P-C4' energy: -48.465 flat angles P-C4'-P energy: -36.928 tors. eta vs tors. theta energy: -57.945 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: 6, replica: 6 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -655.943367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.943367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.425299 (E_RNA) where: Base-Base interactions energy: -434.988 where: short stacking energy: -189.099 Base-Backbone interact. energy: -0.207 local terms energy: -223.230087 where: bonds (distance) C4'-P energy: -41.926 bonds (distance) P-C4' energy: -43.788 flat angles C4'-P-C4' energy: -50.742 flat angles P-C4'-P energy: -26.781 tors. eta vs tors. theta energy: -59.994 Dist. restrs. and SS energy: 2.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -610.061238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.061238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.688723 (E_RNA) where: Base-Base interactions energy: -401.023 where: short stacking energy: -172.290 Base-Backbone interact. energy: -0.725 local terms energy: -208.940542 where: bonds (distance) C4'-P energy: -44.276 bonds (distance) P-C4' energy: -49.632 flat angles C4'-P-C4' energy: -42.325 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -53.144 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: 91 Temperature: 1.250000 Total energy: -601.115228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.115228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.149455 (E_RNA) where: Base-Base interactions energy: -409.698 where: short stacking energy: -179.563 Base-Backbone interact. energy: -2.244 local terms energy: -190.206829 where: bonds (distance) C4'-P energy: -38.378 bonds (distance) P-C4' energy: -39.264 flat angles C4'-P-C4' energy: -42.264 flat angles P-C4'-P energy: -27.151 tors. eta vs tors. theta energy: -43.151 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: 9 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -597.852738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.852738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.431347 (E_RNA) where: Base-Base interactions energy: -411.606 where: short stacking energy: -169.139 Base-Backbone interact. energy: -1.246 local terms energy: -186.579678 where: bonds (distance) C4'-P energy: -38.833 bonds (distance) P-C4' energy: -32.327 flat angles C4'-P-C4' energy: -42.041 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -53.172 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: 10, replica: 10 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -585.866855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.866855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.104410 (E_RNA) where: Base-Base interactions energy: -397.902 where: short stacking energy: -171.303 Base-Backbone interact. energy: -0.570 local terms energy: -189.632733 where: bonds (distance) C4'-P energy: -32.180 bonds (distance) P-C4' energy: -44.230 flat angles C4'-P-C4' energy: -38.646 flat angles P-C4'-P energy: -32.501 tors. eta vs tors. theta energy: -42.076 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: 7 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -832.305641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.305641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.751383 (E_RNA) where: Base-Base interactions energy: -569.601 where: short stacking energy: -244.418 Base-Backbone interact. energy: -0.337 local terms energy: -263.813982 where: bonds (distance) C4'-P energy: -51.295 bonds (distance) P-C4' energy: -45.258 flat angles C4'-P-C4' energy: -54.392 flat angles P-C4'-P energy: -37.021 tors. eta vs tors. theta energy: -75.847 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: 2, replica: 4 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -810.587535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.587535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.719836 (E_RNA) where: Base-Base interactions energy: -555.527 where: short stacking energy: -233.680 Base-Backbone interact. energy: -0.685 local terms energy: -255.507138 where: bonds (distance) C4'-P energy: -48.071 bonds (distance) P-C4' energy: -44.068 flat angles C4'-P-C4' energy: -52.397 flat angles P-C4'-P energy: -35.558 tors. eta vs tors. theta energy: -75.413 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: 8 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -706.445497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.445497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.094677 (E_RNA) where: Base-Base interactions energy: -480.854 where: short stacking energy: -218.498 Base-Backbone interact. energy: -0.237 local terms energy: -226.003545 where: bonds (distance) C4'-P energy: -42.729 bonds (distance) P-C4' energy: -43.368 flat angles C4'-P-C4' energy: -44.248 flat angles P-C4'-P energy: -33.348 tors. eta vs tors. theta energy: -62.310 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -759.026831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.026831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.890527 (E_RNA) where: Base-Base interactions energy: -525.155 where: short stacking energy: -238.438 Base-Backbone interact. energy: 1.390 local terms energy: -236.125917 where: bonds (distance) C4'-P energy: -45.291 bonds (distance) P-C4' energy: -31.125 flat angles C4'-P-C4' energy: -56.251 flat angles P-C4'-P energy: -33.016 tors. eta vs tors. theta energy: -70.443 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: 5, replica: 6 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -665.954889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.954889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.270349 (E_RNA) where: Base-Base interactions energy: -436.277 where: short stacking energy: -187.856 Base-Backbone interact. energy: -0.262 local terms energy: -231.731785 where: bonds (distance) C4'-P energy: -47.839 bonds (distance) P-C4' energy: -44.455 flat angles C4'-P-C4' energy: -48.517 flat angles P-C4'-P energy: -30.608 tors. eta vs tors. theta energy: -60.313 Dist. restrs. and SS energy: 2.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -672.566981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.566981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.417098 (E_RNA) where: Base-Base interactions energy: -457.873 where: short stacking energy: -179.608 Base-Backbone interact. energy: 0.627 local terms energy: -216.171101 where: bonds (distance) C4'-P energy: -46.104 bonds (distance) P-C4' energy: -45.853 flat angles C4'-P-C4' energy: -42.780 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -55.861 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: 7, replica: 5 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -624.008508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.008508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.061087 (E_RNA) where: Base-Base interactions energy: -410.131 where: short stacking energy: -180.463 Base-Backbone interact. energy: -1.136 local terms energy: -214.793787 where: bonds (distance) C4'-P energy: -46.675 bonds (distance) P-C4' energy: -38.622 flat angles C4'-P-C4' energy: -47.053 flat angles P-C4'-P energy: -33.162 tors. eta vs tors. theta energy: -49.281 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: 8, replica: 1 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -612.593805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.593805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.435542 (E_RNA) where: Base-Base interactions energy: -419.800 where: short stacking energy: -178.113 Base-Backbone interact. energy: 2.894 local terms energy: -196.529698 where: bonds (distance) C4'-P energy: -39.794 bonds (distance) P-C4' energy: -46.014 flat angles C4'-P-C4' energy: -40.216 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -48.099 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -581.126979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.126979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.726187 (E_RNA) where: Base-Base interactions energy: -379.933 where: short stacking energy: -158.709 Base-Backbone interact. energy: -1.357 local terms energy: -203.436062 where: bonds (distance) C4'-P energy: -38.539 bonds (distance) P-C4' energy: -34.841 flat angles C4'-P-C4' energy: -52.647 flat angles P-C4'-P energy: -31.494 tors. eta vs tors. theta energy: -45.915 Dist. restrs. and SS energy: 3.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -571.511087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.511087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.890362 (E_RNA) where: Base-Base interactions energy: -390.963 where: short stacking energy: -164.230 Base-Backbone interact. energy: 0.292 local terms energy: -181.218851 where: bonds (distance) C4'-P energy: -31.497 bonds (distance) P-C4' energy: -42.533 flat angles C4'-P-C4' energy: -44.675 flat angles P-C4'-P energy: -27.727 tors. eta vs tors. theta energy: -34.786 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: 1, replica: 7 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -846.676455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.676455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.917057 (E_RNA) where: Base-Base interactions energy: -582.305 where: short stacking energy: -238.624 Base-Backbone interact. energy: -0.818 local terms energy: -263.794808 where: bonds (distance) C4'-P energy: -50.356 bonds (distance) P-C4' energy: -51.139 flat angles C4'-P-C4' energy: -52.300 flat angles P-C4'-P energy: -32.691 tors. eta vs tors. theta energy: -77.309 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -794.960010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.960010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.235395 (E_RNA) where: Base-Base interactions energy: -539.088 where: short stacking energy: -230.720 Base-Backbone interact. energy: -0.332 local terms energy: -255.815935 where: bonds (distance) C4'-P energy: -43.002 bonds (distance) P-C4' energy: -58.666 flat angles C4'-P-C4' energy: -46.361 flat angles P-C4'-P energy: -36.719 tors. eta vs tors. theta energy: -71.069 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: 3, replica: 8 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -700.093831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.093831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.435934 (E_RNA) where: Base-Base interactions energy: -469.104 where: short stacking energy: -220.938 Base-Backbone interact. energy: -1.844 local terms energy: -230.487871 where: bonds (distance) C4'-P energy: -36.891 bonds (distance) P-C4' energy: -47.109 flat angles C4'-P-C4' energy: -47.675 flat angles P-C4'-P energy: -27.768 tors. eta vs tors. theta energy: -71.044 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: 3 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -761.624349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.624349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.460922 (E_RNA) where: Base-Base interactions energy: -519.447 where: short stacking energy: -221.040 Base-Backbone interact. energy: -0.422 local terms energy: -242.591930 where: bonds (distance) C4'-P energy: -47.378 bonds (distance) P-C4' energy: -35.027 flat angles C4'-P-C4' energy: -46.873 flat angles P-C4'-P energy: -41.110 tors. eta vs tors. theta energy: -72.204 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: 5, replica: 6 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -669.391196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.391196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.399024 (E_RNA) where: Base-Base interactions energy: -459.633 where: short stacking energy: -202.315 Base-Backbone interact. energy: -0.105 local terms energy: -211.660920 where: bonds (distance) C4'-P energy: -41.203 bonds (distance) P-C4' energy: -37.497 flat angles C4'-P-C4' energy: -43.440 flat angles P-C4'-P energy: -33.709 tors. eta vs tors. theta energy: -55.812 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: 6, replica: 2 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -641.621556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.621556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.054601 (E_RNA) where: Base-Base interactions energy: -448.977 where: short stacking energy: -188.165 Base-Backbone interact. energy: -2.078 local terms energy: -191.000452 where: bonds (distance) C4'-P energy: -31.236 bonds (distance) P-C4' energy: -41.132 flat angles C4'-P-C4' energy: -49.463 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -48.840 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: 7, replica: 5 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -618.317088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.317088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.468892 (E_RNA) where: Base-Base interactions energy: -384.213 where: short stacking energy: -156.184 Base-Backbone interact. energy: -0.193 local terms energy: -236.062525 where: bonds (distance) C4'-P energy: -47.422 bonds (distance) P-C4' energy: -43.843 flat angles C4'-P-C4' energy: -54.977 flat angles P-C4'-P energy: -35.692 tors. eta vs tors. theta energy: -54.128 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: 8, replica: 1 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -609.213923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.213923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.267598 (E_RNA) where: Base-Base interactions energy: -418.830 where: short stacking energy: -175.610 Base-Backbone interact. energy: -0.538 local terms energy: -190.898785 where: bonds (distance) C4'-P energy: -36.160 bonds (distance) P-C4' energy: -38.495 flat angles C4'-P-C4' energy: -40.388 flat angles P-C4'-P energy: -30.981 tors. eta vs tors. theta energy: -44.875 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: 9, replica: 9 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -584.454534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.454534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.986769 (E_RNA) where: Base-Base interactions energy: -404.421 where: short stacking energy: -180.075 Base-Backbone interact. energy: -0.859 local terms energy: -180.707228 where: bonds (distance) C4'-P energy: -41.240 bonds (distance) P-C4' energy: -21.513 flat angles C4'-P-C4' energy: -40.103 flat angles P-C4'-P energy: -28.534 tors. eta vs tors. theta energy: -49.317 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: 10, replica: 10 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -557.737125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.737125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.199257 (E_RNA) where: Base-Base interactions energy: -378.109 where: short stacking energy: -149.934 Base-Backbone interact. energy: 0.061 local terms energy: -180.151850 where: bonds (distance) C4'-P energy: -33.253 bonds (distance) P-C4' energy: -40.420 flat angles C4'-P-C4' energy: -43.447 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -41.379 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: 1, replica: 7 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -833.636203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.636203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.174238 (E_RNA) where: Base-Base interactions energy: -564.743 where: short stacking energy: -246.746 Base-Backbone interact. energy: 0.366 local terms energy: -270.797762 where: bonds (distance) C4'-P energy: -55.057 bonds (distance) P-C4' energy: -50.700 flat angles C4'-P-C4' energy: -54.710 flat angles P-C4'-P energy: -32.466 tors. eta vs tors. theta energy: -77.865 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: 4 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -789.840167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.840167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.535161 (E_RNA) where: Base-Base interactions energy: -522.139 where: short stacking energy: -219.284 Base-Backbone interact. energy: -1.256 local terms energy: -267.139398 where: bonds (distance) C4'-P energy: -56.729 bonds (distance) P-C4' energy: -42.606 flat angles C4'-P-C4' energy: -52.982 flat angles P-C4'-P energy: -40.618 tors. eta vs tors. theta energy: -74.205 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: 3, replica: 8 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -710.403100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.403100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.791908 (E_RNA) where: Base-Base interactions energy: -473.352 where: short stacking energy: -209.551 Base-Backbone interact. energy: -0.273 local terms energy: -237.167102 where: bonds (distance) C4'-P energy: -43.006 bonds (distance) P-C4' energy: -41.956 flat angles C4'-P-C4' energy: -53.954 flat angles P-C4'-P energy: -35.501 tors. eta vs tors. theta energy: -62.750 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -752.330053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.330053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.653902 (E_RNA) where: Base-Base interactions energy: -521.665 where: short stacking energy: -224.629 Base-Backbone interact. energy: 3.804 local terms energy: -235.792305 where: bonds (distance) C4'-P energy: -43.003 bonds (distance) P-C4' energy: -44.374 flat angles C4'-P-C4' energy: -47.160 flat angles P-C4'-P energy: -34.063 tors. eta vs tors. theta energy: -67.192 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: 5, replica: 6 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -670.037795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.037795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.063721 (E_RNA) where: Base-Base interactions energy: -442.288 where: short stacking energy: -195.477 Base-Backbone interact. energy: -1.370 local terms energy: -228.406114 where: bonds (distance) C4'-P energy: -45.656 bonds (distance) P-C4' energy: -52.525 flat angles C4'-P-C4' energy: -43.979 flat angles P-C4'-P energy: -29.475 tors. eta vs tors. theta energy: -56.771 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: 6, replica: 2 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -634.737951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.737951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.182571 (E_RNA) where: Base-Base interactions energy: -430.702 where: short stacking energy: -188.197 Base-Backbone interact. energy: -0.600 local terms energy: -203.880244 where: bonds (distance) C4'-P energy: -40.040 bonds (distance) P-C4' energy: -35.291 flat angles C4'-P-C4' energy: -48.754 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -54.649 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -625.985318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.985318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.726427 (E_RNA) where: Base-Base interactions energy: -424.367 where: short stacking energy: -183.706 Base-Backbone interact. energy: 0.762 local terms energy: -204.121022 where: bonds (distance) C4'-P energy: -32.478 bonds (distance) P-C4' energy: -45.287 flat angles C4'-P-C4' energy: -48.693 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -56.314 Dist. restrs. and SS energy: 1.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -601.798274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.798274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.242350 (E_RNA) where: Base-Base interactions energy: -394.974 where: short stacking energy: -172.836 Base-Backbone interact. energy: -0.591 local terms energy: -207.676875 where: bonds (distance) C4'-P energy: -40.764 bonds (distance) P-C4' energy: -36.348 flat angles C4'-P-C4' energy: -46.658 flat angles P-C4'-P energy: -35.578 tors. eta vs tors. theta energy: -48.329 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: 9, replica: 10 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -575.126919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.126919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.816309 (E_RNA) where: Base-Base interactions energy: -397.457 where: short stacking energy: -155.911 Base-Backbone interact. energy: -1.597 local terms energy: -178.761945 where: bonds (distance) C4'-P energy: -29.693 bonds (distance) P-C4' energy: -38.183 flat angles C4'-P-C4' energy: -41.601 flat angles P-C4'-P energy: -25.957 tors. eta vs tors. theta energy: -43.328 Dist. restrs. and SS energy: 2.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -587.141268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.141268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.458836 (E_RNA) where: Base-Base interactions energy: -391.494 where: short stacking energy: -162.044 Base-Backbone interact. energy: 1.383 local terms energy: -198.347969 where: bonds (distance) C4'-P energy: -36.677 bonds (distance) P-C4' energy: -44.958 flat angles C4'-P-C4' energy: -43.544 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -49.413 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -834.663143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.663143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.022033 (E_RNA) where: Base-Base interactions energy: -567.527 where: short stacking energy: -247.289 Base-Backbone interact. energy: 1.375 local terms energy: -269.870190 where: bonds (distance) C4'-P energy: -49.104 bonds (distance) P-C4' energy: -44.678 flat angles C4'-P-C4' energy: -53.229 flat angles P-C4'-P energy: -44.241 tors. eta vs tors. theta energy: -78.619 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: 2, replica: 4 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -796.900422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.900422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.373335 (E_RNA) where: Base-Base interactions energy: -550.459 where: short stacking energy: -244.583 Base-Backbone interact. energy: -1.088 local terms energy: -246.827052 where: bonds (distance) C4'-P energy: -48.983 bonds (distance) P-C4' energy: -37.956 flat angles C4'-P-C4' energy: -52.993 flat angles P-C4'-P energy: -32.730 tors. eta vs tors. theta energy: -74.165 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: 3, replica: 8 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -725.827264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.827264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.318705 (E_RNA) where: Base-Base interactions energy: -476.958 where: short stacking energy: -218.295 Base-Backbone interact. energy: -0.220 local terms energy: -249.140727 where: bonds (distance) C4'-P energy: -47.941 bonds (distance) P-C4' energy: -48.956 flat angles C4'-P-C4' energy: -57.227 flat angles P-C4'-P energy: -31.861 tors. eta vs tors. theta energy: -63.155 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -763.308103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.308103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.418397 (E_RNA) where: Base-Base interactions energy: -536.809 where: short stacking energy: -220.183 Base-Backbone interact. energy: -1.067 local terms energy: -226.542025 where: bonds (distance) C4'-P energy: -37.131 bonds (distance) P-C4' energy: -41.061 flat angles C4'-P-C4' energy: -50.657 flat angles P-C4'-P energy: -33.160 tors. eta vs tors. theta energy: -64.532 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: 6 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -671.747431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.747431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.244622 (E_RNA) where: Base-Base interactions energy: -448.564 where: short stacking energy: -201.812 Base-Backbone interact. energy: -0.136 local terms energy: -224.544363 where: bonds (distance) C4'-P energy: -48.355 bonds (distance) P-C4' energy: -38.301 flat angles C4'-P-C4' energy: -53.038 flat angles P-C4'-P energy: -33.811 tors. eta vs tors. theta energy: -51.038 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: 6, replica: 5 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -638.287874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.287874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.218234 (E_RNA) where: Base-Base interactions energy: -418.209 where: short stacking energy: -175.269 Base-Backbone interact. energy: -1.348 local terms energy: -219.661957 where: bonds (distance) C4'-P energy: -35.890 bonds (distance) P-C4' energy: -46.395 flat angles C4'-P-C4' energy: -43.181 flat angles P-C4'-P energy: -40.506 tors. eta vs tors. theta energy: -53.689 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: 7, replica: 2 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -656.570951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.570951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.727266 (E_RNA) where: Base-Base interactions energy: -439.109 where: short stacking energy: -187.081 Base-Backbone interact. energy: 1.067 local terms energy: -220.685748 where: bonds (distance) C4'-P energy: -44.168 bonds (distance) P-C4' energy: -43.367 flat angles C4'-P-C4' energy: -45.048 flat angles P-C4'-P energy: -33.701 tors. eta vs tors. theta energy: -54.401 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: 8, replica: 10 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -619.895402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.895402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.233012 (E_RNA) where: Base-Base interactions energy: -432.364 where: short stacking energy: -177.945 Base-Backbone interact. energy: -1.030 local terms energy: -187.838983 where: bonds (distance) C4'-P energy: -29.674 bonds (distance) P-C4' energy: -37.146 flat angles C4'-P-C4' energy: -39.084 flat angles P-C4'-P energy: -34.677 tors. eta vs tors. theta energy: -47.258 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -611.776713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.776713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.164623 (E_RNA) where: Base-Base interactions energy: -400.365 where: short stacking energy: -177.974 Base-Backbone interact. energy: -0.084 local terms energy: -213.716281 where: bonds (distance) C4'-P energy: -46.590 bonds (distance) P-C4' energy: -43.828 flat angles C4'-P-C4' energy: -43.603 flat angles P-C4'-P energy: -32.679 tors. eta vs tors. theta energy: -47.017 Dist. restrs. and SS energy: 2.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -567.758436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.758436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.211004 (E_RNA) where: Base-Base interactions energy: -378.614 where: short stacking energy: -149.903 Base-Backbone interact. energy: -1.229 local terms energy: -188.368907 where: bonds (distance) C4'-P energy: -38.591 bonds (distance) P-C4' energy: -35.130 flat angles C4'-P-C4' energy: -45.530 flat angles P-C4'-P energy: -26.535 tors. eta vs tors. theta energy: -42.583 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: 1, replica: 4 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -802.938231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.938231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.852095 (E_RNA) where: Base-Base interactions energy: -541.460 where: short stacking energy: -229.619 Base-Backbone interact. energy: -0.890 local terms energy: -262.501638 where: bonds (distance) C4'-P energy: -40.761 bonds (distance) P-C4' energy: -50.093 flat angles C4'-P-C4' energy: -52.449 flat angles P-C4'-P energy: -43.148 tors. eta vs tors. theta energy: -76.050 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: 2, replica: 7 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -815.606899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.606899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.584059 (E_RNA) where: Base-Base interactions energy: -553.844 where: short stacking energy: -242.757 Base-Backbone interact. energy: -0.725 local terms energy: -262.014778 where: bonds (distance) C4'-P energy: -49.030 bonds (distance) P-C4' energy: -51.282 flat angles C4'-P-C4' energy: -52.813 flat angles P-C4'-P energy: -30.177 tors. eta vs tors. theta energy: -78.714 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: 3, replica: 3 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -779.464985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.464985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.743432 (E_RNA) where: Base-Base interactions energy: -535.137 where: short stacking energy: -214.332 Base-Backbone interact. energy: -0.252 local terms energy: -245.354467 where: bonds (distance) C4'-P energy: -42.137 bonds (distance) P-C4' energy: -50.022 flat angles C4'-P-C4' energy: -50.747 flat angles P-C4'-P energy: -32.820 tors. eta vs tors. theta energy: -69.629 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: 4, replica: 8 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -694.888012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.888012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.597971 (E_RNA) where: Base-Base interactions energy: -462.374 where: short stacking energy: -197.724 Base-Backbone interact. energy: 0.469 local terms energy: -234.693511 where: bonds (distance) C4'-P energy: -45.693 bonds (distance) P-C4' energy: -37.322 flat angles C4'-P-C4' energy: -52.590 flat angles P-C4'-P energy: -39.710 tors. eta vs tors. theta energy: -59.378 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: 5, replica: 6 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -665.481883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.481883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.090964 (E_RNA) where: Base-Base interactions energy: -437.344 where: short stacking energy: -196.379 Base-Backbone interact. energy: -0.611 local terms energy: -228.135764 where: bonds (distance) C4'-P energy: -42.030 bonds (distance) P-C4' energy: -46.172 flat angles C4'-P-C4' energy: -43.460 flat angles P-C4'-P energy: -32.492 tors. eta vs tors. theta energy: -63.981 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: 6, replica: 5 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -645.190921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.190921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.804692 (E_RNA) where: Base-Base interactions energy: -426.727 where: short stacking energy: -181.747 Base-Backbone interact. energy: -0.632 local terms energy: -219.445432 where: bonds (distance) C4'-P energy: -49.552 bonds (distance) P-C4' energy: -40.990 flat angles C4'-P-C4' energy: -45.227 flat angles P-C4'-P energy: -28.036 tors. eta vs tors. theta energy: -55.640 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: 7, replica: 2 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -638.412544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.412544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.514901 (E_RNA) where: Base-Base interactions energy: -432.073 where: short stacking energy: -192.096 Base-Backbone interact. energy: -0.935 local terms energy: -206.507037 where: bonds (distance) C4'-P energy: -35.460 bonds (distance) P-C4' energy: -36.830 flat angles C4'-P-C4' energy: -47.294 flat angles P-C4'-P energy: -33.649 tors. eta vs tors. theta energy: -53.274 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: 96 Temperature: 1.250000 Total energy: -596.984527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.984527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.596508 (E_RNA) where: Base-Base interactions energy: -407.575 where: short stacking energy: -175.606 Base-Backbone interact. energy: -0.694 local terms energy: -190.327635 where: bonds (distance) C4'-P energy: -43.664 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -44.244 flat angles P-C4'-P energy: -27.667 tors. eta vs tors. theta energy: -47.610 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: 9, replica: 9 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -613.023239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.023239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.044315 (E_RNA) where: Base-Base interactions energy: -413.669 where: short stacking energy: -174.832 Base-Backbone interact. energy: -1.204 local terms energy: -201.170771 where: bonds (distance) C4'-P energy: -31.104 bonds (distance) P-C4' energy: -33.463 flat angles C4'-P-C4' energy: -52.927 flat angles P-C4'-P energy: -26.775 tors. eta vs tors. theta energy: -56.901 Dist. restrs. and SS energy: 3.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -570.572530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.572530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.698240 (E_RNA) where: Base-Base interactions energy: -393.717 where: short stacking energy: -170.905 Base-Backbone interact. energy: -0.736 local terms energy: -178.245447 where: bonds (distance) C4'-P energy: -38.794 bonds (distance) P-C4' energy: -35.110 flat angles C4'-P-C4' energy: -40.672 flat angles P-C4'-P energy: -26.870 tors. eta vs tors. theta energy: -36.800 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: 1, replica: 4 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -824.634579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.634579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.190097 (E_RNA) where: Base-Base interactions energy: -576.969 where: short stacking energy: -244.343 Base-Backbone interact. energy: -1.553 local terms energy: -246.667495 where: bonds (distance) C4'-P energy: -37.946 bonds (distance) P-C4' energy: -41.638 flat angles C4'-P-C4' energy: -57.336 flat angles P-C4'-P energy: -36.644 tors. eta vs tors. theta energy: -73.104 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: 7 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -817.038364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.038364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.365487 (E_RNA) where: Base-Base interactions energy: -549.349 where: short stacking energy: -232.174 Base-Backbone interact. energy: 0.611 local terms energy: -268.627299 where: bonds (distance) C4'-P energy: -54.885 bonds (distance) P-C4' energy: -44.699 flat angles C4'-P-C4' energy: -58.818 flat angles P-C4'-P energy: -39.544 tors. eta vs tors. theta energy: -70.681 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: 3, replica: 3 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -788.572389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.572389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.552679 (E_RNA) where: Base-Base interactions energy: -549.121 where: short stacking energy: -243.134 Base-Backbone interact. energy: -0.370 local terms energy: -240.062034 where: bonds (distance) C4'-P energy: -44.277 bonds (distance) P-C4' energy: -41.879 flat angles C4'-P-C4' energy: -52.133 flat angles P-C4'-P energy: -30.787 tors. eta vs tors. theta energy: -70.986 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -696.892660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.892660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.479368 (E_RNA) where: Base-Base interactions energy: -486.851 where: short stacking energy: -192.178 Base-Backbone interact. energy: -0.092 local terms energy: -210.536274 where: bonds (distance) C4'-P energy: -42.631 bonds (distance) P-C4' energy: -37.429 flat angles C4'-P-C4' energy: -46.347 flat angles P-C4'-P energy: -31.278 tors. eta vs tors. theta energy: -52.851 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: 5, replica: 8 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -668.609525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.609525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.559359 (E_RNA) where: Base-Base interactions energy: -450.649 where: short stacking energy: -206.836 Base-Backbone interact. energy: 1.244 local terms energy: -220.154163 where: bonds (distance) C4'-P energy: -39.106 bonds (distance) P-C4' energy: -41.795 flat angles C4'-P-C4' energy: -45.296 flat angles P-C4'-P energy: -26.858 tors. eta vs tors. theta energy: -67.099 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: 6, replica: 2 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -651.138066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.138066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.163571 (E_RNA) where: Base-Base interactions energy: -436.753 where: short stacking energy: -212.602 Base-Backbone interact. energy: -1.744 local terms energy: -214.666584 where: bonds (distance) C4'-P energy: -36.502 bonds (distance) P-C4' energy: -40.118 flat angles C4'-P-C4' energy: -50.832 flat angles P-C4'-P energy: -31.917 tors. eta vs tors. theta energy: -55.297 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: 7, replica: 5 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -634.689649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.689649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.758833 (E_RNA) where: Base-Base interactions energy: -431.998 where: short stacking energy: -196.381 Base-Backbone interact. energy: -1.690 local terms energy: -202.071243 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -39.981 flat angles C4'-P-C4' energy: -52.614 flat angles P-C4'-P energy: -30.718 tors. eta vs tors. theta energy: -51.430 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: 9 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -614.288854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.288854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.540634 (E_RNA) where: Base-Base interactions energy: -422.814 where: short stacking energy: -179.985 Base-Backbone interact. energy: -0.986 local terms energy: -193.740519 where: bonds (distance) C4'-P energy: -48.356 bonds (distance) P-C4' energy: -33.917 flat angles C4'-P-C4' energy: -42.568 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -47.065 Dist. restrs. and SS energy: 3.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -594.626196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.626196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.265104 (E_RNA) where: Base-Base interactions energy: -395.484 where: short stacking energy: -186.294 Base-Backbone interact. energy: 0.929 local terms energy: -201.710105 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -37.055 flat angles C4'-P-C4' energy: -45.383 flat angles P-C4'-P energy: -31.431 tors. eta vs tors. theta energy: -53.836 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: 1 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -581.728281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.728281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.697385 (E_RNA) where: Base-Base interactions energy: -406.158 where: short stacking energy: -168.700 Base-Backbone interact. energy: -0.375 local terms energy: -177.163624 where: bonds (distance) C4'-P energy: -21.342 bonds (distance) P-C4' energy: -31.881 flat angles C4'-P-C4' energy: -45.106 flat angles P-C4'-P energy: -28.656 tors. eta vs tors. theta energy: -50.179 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: 4 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -812.228742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.228742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.320013 (E_RNA) where: Base-Base interactions energy: -560.163 where: short stacking energy: -244.907 Base-Backbone interact. energy: -0.702 local terms energy: -253.454395 where: bonds (distance) C4'-P energy: -48.001 bonds (distance) P-C4' energy: -45.402 flat angles C4'-P-C4' energy: -52.520 flat angles P-C4'-P energy: -30.771 tors. eta vs tors. theta energy: -76.760 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: 2, replica: 7 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -806.127164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.127164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.058997 (E_RNA) where: Base-Base interactions energy: -540.857 where: short stacking energy: -239.233 Base-Backbone interact. energy: -0.949 local terms energy: -265.252707 where: bonds (distance) C4'-P energy: -52.107 bonds (distance) P-C4' energy: -50.236 flat angles C4'-P-C4' energy: -54.988 flat angles P-C4'-P energy: -28.426 tors. eta vs tors. theta energy: -79.495 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: 3, replica: 3 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -788.588950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.588950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.786502 (E_RNA) where: Base-Base interactions energy: -562.617 where: short stacking energy: -228.663 Base-Backbone interact. energy: 0.477 local terms energy: -228.646546 where: bonds (distance) C4'-P energy: -38.805 bonds (distance) P-C4' energy: -44.479 flat angles C4'-P-C4' energy: -49.729 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -70.521 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: 4, replica: 6 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -751.978267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.978267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.556079 (E_RNA) where: Base-Base interactions energy: -510.804 where: short stacking energy: -227.328 Base-Backbone interact. energy: -0.812 local terms energy: -240.940065 where: bonds (distance) C4'-P energy: -43.459 bonds (distance) P-C4' energy: -48.007 flat angles C4'-P-C4' energy: -51.068 flat angles P-C4'-P energy: -31.679 tors. eta vs tors. theta energy: -66.728 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: 5, replica: 8 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -692.146126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.146126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.734382 (E_RNA) where: Base-Base interactions energy: -454.861 where: short stacking energy: -206.783 Base-Backbone interact. energy: -0.256 local terms energy: -239.616587 where: bonds (distance) C4'-P energy: -44.789 bonds (distance) P-C4' energy: -46.478 flat angles C4'-P-C4' energy: -50.084 flat angles P-C4'-P energy: -36.715 tors. eta vs tors. theta energy: -61.550 Dist. restrs. and SS energy: 2.588 (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: 2 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -645.768203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.768203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.070898 (E_RNA) where: Base-Base interactions energy: -429.433 where: short stacking energy: -185.567 Base-Backbone interact. energy: -0.891 local terms energy: -217.746795 where: bonds (distance) C4'-P energy: -47.201 bonds (distance) P-C4' energy: -40.339 flat angles C4'-P-C4' energy: -44.660 flat angles P-C4'-P energy: -29.595 tors. eta vs tors. theta energy: -55.952 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: 7, replica: 5 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -623.553996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.553996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.001989 (E_RNA) where: Base-Base interactions energy: -429.617 where: short stacking energy: -182.740 Base-Backbone interact. energy: 0.541 local terms energy: -194.926046 where: bonds (distance) C4'-P energy: -36.018 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -38.869 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -50.482 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -611.076858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.076858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.412910 (E_RNA) where: Base-Base interactions energy: -410.363 where: short stacking energy: -181.363 Base-Backbone interact. energy: 0.207 local terms energy: -202.257423 where: bonds (distance) C4'-P energy: -38.586 bonds (distance) P-C4' energy: -35.397 flat angles C4'-P-C4' energy: -42.118 flat angles P-C4'-P energy: -35.396 tors. eta vs tors. theta energy: -50.761 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: 9, replica: 1 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -587.288047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.288047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.037241 (E_RNA) where: Base-Base interactions energy: -401.235 where: short stacking energy: -169.651 Base-Backbone interact. energy: 2.489 local terms energy: -191.291469 where: bonds (distance) C4'-P energy: -45.547 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -43.323 flat angles P-C4'-P energy: -27.806 tors. eta vs tors. theta energy: -45.326 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: 10, replica: 10 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -592.916313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.916313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.062866 (E_RNA) where: Base-Base interactions energy: -395.145 where: short stacking energy: -174.500 Base-Backbone interact. energy: -0.179 local terms energy: -200.738450 where: bonds (distance) C4'-P energy: -37.024 bonds (distance) P-C4' energy: -40.270 flat angles C4'-P-C4' energy: -42.500 flat angles P-C4'-P energy: -25.823 tors. eta vs tors. theta energy: -55.122 Dist. restrs. and SS energy: 3.147 (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: 4 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -818.805321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.805321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.690841 (E_RNA) where: Base-Base interactions energy: -559.297 where: short stacking energy: -237.466 Base-Backbone interact. energy: 0.743 local terms energy: -261.136289 where: bonds (distance) C4'-P energy: -44.914 bonds (distance) P-C4' energy: -47.628 flat angles C4'-P-C4' energy: -53.360 flat angles P-C4'-P energy: -39.344 tors. eta vs tors. theta energy: -75.891 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: 2, replica: 7 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -804.439535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.439535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.167870 (E_RNA) where: Base-Base interactions energy: -554.338 where: short stacking energy: -230.254 Base-Backbone interact. energy: -0.667 local terms energy: -250.162594 where: bonds (distance) C4'-P energy: -52.231 bonds (distance) P-C4' energy: -48.105 flat angles C4'-P-C4' energy: -45.042 flat angles P-C4'-P energy: -31.108 tors. eta vs tors. theta energy: -73.677 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -775.197093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.197093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.053346 (E_RNA) where: Base-Base interactions energy: -531.060 where: short stacking energy: -209.253 Base-Backbone interact. energy: 0.565 local terms energy: -245.557858 where: bonds (distance) C4'-P energy: -38.184 bonds (distance) P-C4' energy: -50.447 flat angles C4'-P-C4' energy: -57.900 flat angles P-C4'-P energy: -36.273 tors. eta vs tors. theta energy: -62.754 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: 4, replica: 6 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -725.309443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.309443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.656768 (E_RNA) where: Base-Base interactions energy: -492.597 where: short stacking energy: -219.357 Base-Backbone interact. energy: -0.094 local terms energy: -232.966232 where: bonds (distance) C4'-P energy: -41.165 bonds (distance) P-C4' energy: -45.074 flat angles C4'-P-C4' energy: -50.442 flat angles P-C4'-P energy: -33.783 tors. eta vs tors. theta energy: -62.502 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -678.574849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.574849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.117929 (E_RNA) where: Base-Base interactions energy: -431.872 where: short stacking energy: -192.208 Base-Backbone interact. energy: -2.083 local terms energy: -246.162670 where: bonds (distance) C4'-P energy: -49.052 bonds (distance) P-C4' energy: -47.101 flat angles C4'-P-C4' energy: -51.252 flat angles P-C4'-P energy: -34.230 tors. eta vs tors. theta energy: -64.529 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: 6, replica: 5 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -629.851314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.851314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.683965 (E_RNA) where: Base-Base interactions energy: -426.511 where: short stacking energy: -175.898 Base-Backbone interact. energy: -1.927 local terms energy: -202.246186 where: bonds (distance) C4'-P energy: -43.098 bonds (distance) P-C4' energy: -46.657 flat angles C4'-P-C4' energy: -43.428 flat angles P-C4'-P energy: -27.027 tors. eta vs tors. theta energy: -42.036 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -628.989177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.989177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.777021 (E_RNA) where: Base-Base interactions energy: -412.794 where: short stacking energy: -173.592 Base-Backbone interact. energy: -0.452 local terms energy: -217.531189 where: bonds (distance) C4'-P energy: -50.092 bonds (distance) P-C4' energy: -45.412 flat angles C4'-P-C4' energy: -41.910 flat angles P-C4'-P energy: -31.428 tors. eta vs tors. theta energy: -48.690 Dist. restrs. and SS energy: 1.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -604.290923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.290923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.226477 (E_RNA) where: Base-Base interactions energy: -429.097 where: short stacking energy: -180.930 Base-Backbone interact. energy: -1.075 local terms energy: -176.054979 where: bonds (distance) C4'-P energy: -31.927 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -41.061 flat angles P-C4'-P energy: -29.188 tors. eta vs tors. theta energy: -44.843 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: 1 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -593.034351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.034351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.755338 (E_RNA) where: Base-Base interactions energy: -386.840 where: short stacking energy: -156.901 Base-Backbone interact. energy: -1.284 local terms energy: -206.630946 where: bonds (distance) C4'-P energy: -38.394 bonds (distance) P-C4' energy: -45.329 flat angles C4'-P-C4' energy: -47.092 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -56.682 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: 10, replica: 10 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -565.608217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.608217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.534826 (E_RNA) where: Base-Base interactions energy: -368.865 where: short stacking energy: -149.590 Base-Backbone interact. energy: -0.155 local terms energy: -197.514702 where: bonds (distance) C4'-P energy: -50.662 bonds (distance) P-C4' energy: -39.013 flat angles C4'-P-C4' energy: -48.577 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -41.057 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: 1, replica: 4 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -830.392965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.392965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.211414 (E_RNA) where: Base-Base interactions energy: -558.688 where: short stacking energy: -234.191 Base-Backbone interact. energy: -1.809 local terms energy: -272.713778 where: bonds (distance) C4'-P energy: -43.083 bonds (distance) P-C4' energy: -51.853 flat angles C4'-P-C4' energy: -54.240 flat angles P-C4'-P energy: -39.767 tors. eta vs tors. theta energy: -83.771 Dist. restrs. and SS energy: 2.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -817.725520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.725520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.608191 (E_RNA) where: Base-Base interactions energy: -570.791 where: short stacking energy: -234.030 Base-Backbone interact. energy: -0.655 local terms energy: -248.162795 where: bonds (distance) C4'-P energy: -35.251 bonds (distance) P-C4' energy: -40.440 flat angles C4'-P-C4' energy: -56.759 flat angles P-C4'-P energy: -39.644 tors. eta vs tors. theta energy: -76.069 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: 3, replica: 6 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -711.574673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.574673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.725536 (E_RNA) where: Base-Base interactions energy: -477.217 where: short stacking energy: -200.450 Base-Backbone interact. energy: 0.908 local terms energy: -237.415857 where: bonds (distance) C4'-P energy: -44.029 bonds (distance) P-C4' energy: -43.305 flat angles C4'-P-C4' energy: -54.446 flat angles P-C4'-P energy: -32.236 tors. eta vs tors. theta energy: -63.400 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: 4, replica: 3 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -767.831456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.831456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.688775 (E_RNA) where: Base-Base interactions energy: -522.453 where: short stacking energy: -219.343 Base-Backbone interact. energy: -0.749 local terms energy: -245.486947 where: bonds (distance) C4'-P energy: -45.901 bonds (distance) P-C4' energy: -40.657 flat angles C4'-P-C4' energy: -57.379 flat angles P-C4'-P energy: -30.691 tors. eta vs tors. theta energy: -70.859 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: 5, replica: 5 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -667.274434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.274434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.196793 (E_RNA) where: Base-Base interactions energy: -429.882 where: short stacking energy: -196.271 Base-Backbone interact. energy: -0.742 local terms energy: -237.573175 where: bonds (distance) C4'-P energy: -52.250 bonds (distance) P-C4' energy: -50.515 flat angles C4'-P-C4' energy: -46.660 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -62.900 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: 6, replica: 8 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -657.403455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.403455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.083874 (E_RNA) where: Base-Base interactions energy: -432.697 where: short stacking energy: -189.618 Base-Backbone interact. energy: 0.011 local terms energy: -226.397791 where: bonds (distance) C4'-P energy: -46.439 bonds (distance) P-C4' energy: -40.979 flat angles C4'-P-C4' energy: -53.763 flat angles P-C4'-P energy: -32.024 tors. eta vs tors. theta energy: -53.192 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: 7, replica: 2 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -625.299352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.299352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.125334 (E_RNA) where: Base-Base interactions energy: -424.970 where: short stacking energy: -173.795 Base-Backbone interact. energy: -1.244 local terms energy: -199.911268 where: bonds (distance) C4'-P energy: -35.798 bonds (distance) P-C4' energy: -40.831 flat angles C4'-P-C4' energy: -44.691 flat angles P-C4'-P energy: -33.034 tors. eta vs tors. theta energy: -45.558 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: 8, replica: 9 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -606.134730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.134730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.476356 (E_RNA) where: Base-Base interactions energy: -411.494 where: short stacking energy: -172.741 Base-Backbone interact. energy: -0.756 local terms energy: -195.225777 where: bonds (distance) C4'-P energy: -28.857 bonds (distance) P-C4' energy: -41.830 flat angles C4'-P-C4' energy: -43.701 flat angles P-C4'-P energy: -30.187 tors. eta vs tors. theta energy: -50.652 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: 1 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -588.323758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.323758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.983592 (E_RNA) where: Base-Base interactions energy: -400.971 where: short stacking energy: -166.743 Base-Backbone interact. energy: -1.616 local terms energy: -187.396707 where: bonds (distance) C4'-P energy: -42.497 bonds (distance) P-C4' energy: -39.935 flat angles C4'-P-C4' energy: -42.995 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: -42.785 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: 10, replica: 10 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -586.432553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.432553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.538984 (E_RNA) where: Base-Base interactions energy: -385.168 where: short stacking energy: -160.416 Base-Backbone interact. energy: -1.482 local terms energy: -201.889738 where: bonds (distance) C4'-P energy: -32.228 bonds (distance) P-C4' energy: -48.110 flat angles C4'-P-C4' energy: -45.516 flat angles P-C4'-P energy: -27.535 tors. eta vs tors. theta energy: -48.501 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: 1, replica: 4 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -822.233243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.233243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.393004 (E_RNA) where: Base-Base interactions energy: -544.583 where: short stacking energy: -241.995 Base-Backbone interact. energy: -0.150 local terms energy: -279.660020 where: bonds (distance) C4'-P energy: -52.978 bonds (distance) P-C4' energy: -48.797 flat angles C4'-P-C4' energy: -56.172 flat angles P-C4'-P energy: -42.092 tors. eta vs tors. theta energy: -79.621 Dist. restrs. and SS energy: 2.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -824.117764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.117764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.751998 (E_RNA) where: Base-Base interactions energy: -567.637 where: short stacking energy: -242.023 Base-Backbone interact. energy: -1.291 local terms energy: -255.823958 where: bonds (distance) C4'-P energy: -44.017 bonds (distance) P-C4' energy: -46.986 flat angles C4'-P-C4' energy: -47.423 flat angles P-C4'-P energy: -42.587 tors. eta vs tors. theta energy: -74.812 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: 3, replica: 6 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -717.126660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.126660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.347269 (E_RNA) where: Base-Base interactions energy: -469.025 where: short stacking energy: -204.977 Base-Backbone interact. energy: -0.349 local terms energy: -249.973118 where: bonds (distance) C4'-P energy: -47.385 bonds (distance) P-C4' energy: -45.029 flat angles C4'-P-C4' energy: -54.550 flat angles P-C4'-P energy: -34.870 tors. eta vs tors. theta energy: -68.140 Dist. restrs. and SS energy: 2.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -778.062640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.062640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.913876 (E_RNA) where: Base-Base interactions energy: -530.684 where: short stacking energy: -235.184 Base-Backbone interact. energy: 0.061 local terms energy: -249.291228 where: bonds (distance) C4'-P energy: -47.592 bonds (distance) P-C4' energy: -44.291 flat angles C4'-P-C4' energy: -54.844 flat angles P-C4'-P energy: -32.909 tors. eta vs tors. theta energy: -69.654 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: 5 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -675.076263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.076263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.491889 (E_RNA) where: Base-Base interactions energy: -454.843 where: short stacking energy: -205.611 Base-Backbone interact. energy: -0.653 local terms energy: -220.995519 where: bonds (distance) C4'-P energy: -43.127 bonds (distance) P-C4' energy: -35.999 flat angles C4'-P-C4' energy: -46.790 flat angles P-C4'-P energy: -34.736 tors. eta vs tors. theta energy: -60.343 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: 6, replica: 8 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -654.067514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.067514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.636190 (E_RNA) where: Base-Base interactions energy: -441.020 where: short stacking energy: -184.184 Base-Backbone interact. energy: -0.233 local terms energy: -214.383544 where: bonds (distance) C4'-P energy: -42.156 bonds (distance) P-C4' energy: -51.932 flat angles C4'-P-C4' energy: -44.409 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -56.148 Dist. restrs. and SS energy: 1.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -636.450078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.450078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.615266 (E_RNA) where: Base-Base interactions energy: -431.645 where: short stacking energy: -183.719 Base-Backbone interact. energy: -0.745 local terms energy: -205.225502 where: bonds (distance) C4'-P energy: -31.343 bonds (distance) P-C4' energy: -38.867 flat angles C4'-P-C4' energy: -47.429 flat angles P-C4'-P energy: -28.715 tors. eta vs tors. theta energy: -58.871 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: 8, replica: 1 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -625.714651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.714651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.522684 (E_RNA) where: Base-Base interactions energy: -422.860 where: short stacking energy: -178.935 Base-Backbone interact. energy: -0.285 local terms energy: -204.377648 where: bonds (distance) C4'-P energy: -43.347 bonds (distance) P-C4' energy: -38.793 flat angles C4'-P-C4' energy: -46.866 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -51.245 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: 9, replica: 9 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -578.102287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.102287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.777074 (E_RNA) where: Base-Base interactions energy: -377.006 where: short stacking energy: -143.905 Base-Backbone interact. energy: -0.612 local terms energy: -201.159694 where: bonds (distance) C4'-P energy: -46.398 bonds (distance) P-C4' energy: -33.735 flat angles C4'-P-C4' energy: -47.078 flat angles P-C4'-P energy: -28.977 tors. eta vs tors. theta energy: -44.972 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -575.467181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.467181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.856446 (E_RNA) where: Base-Base interactions energy: -382.284 where: short stacking energy: -163.615 Base-Backbone interact. energy: -0.656 local terms energy: -194.916162 where: bonds (distance) C4'-P energy: -40.445 bonds (distance) P-C4' energy: -34.792 flat angles C4'-P-C4' energy: -41.151 flat angles P-C4'-P energy: -35.561 tors. eta vs tors. theta energy: -42.968 Dist. restrs. and SS energy: 2.389 (S_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: 102 Temperature: 0.900000 Total energy: -811.078014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.078014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.460548 (E_RNA) where: Base-Base interactions energy: -555.352 where: short stacking energy: -232.762 Base-Backbone interact. energy: -0.811 local terms energy: -255.297786 where: bonds (distance) C4'-P energy: -47.101 bonds (distance) P-C4' energy: -52.014 flat angles C4'-P-C4' energy: -46.290 flat angles P-C4'-P energy: -35.066 tors. eta vs tors. theta energy: -74.827 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -815.327655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.327655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.801253 (E_RNA) where: Base-Base interactions energy: -560.071 where: short stacking energy: -237.404 Base-Backbone interact. energy: -0.988 local terms energy: -255.742062 where: bonds (distance) C4'-P energy: -46.158 bonds (distance) P-C4' energy: -46.459 flat angles C4'-P-C4' energy: -50.898 flat angles P-C4'-P energy: -37.307 tors. eta vs tors. theta energy: -74.920 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: 102 Temperature: 1.000000 Total energy: -772.768483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.768483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.744190 (E_RNA) where: Base-Base interactions energy: -526.890 where: short stacking energy: -223.863 Base-Backbone interact. energy: 0.506 local terms energy: -248.360190 where: bonds (distance) C4'-P energy: -49.992 bonds (distance) P-C4' energy: -49.354 flat angles C4'-P-C4' energy: -50.079 flat angles P-C4'-P energy: -30.501 tors. eta vs tors. theta energy: -68.434 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: 6 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -710.424944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.424944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.211216 (E_RNA) where: Base-Base interactions energy: -471.813 where: short stacking energy: -224.592 Base-Backbone interact. energy: -0.168 local terms energy: -239.230242 where: bonds (distance) C4'-P energy: -50.227 bonds (distance) P-C4' energy: -38.592 flat angles C4'-P-C4' energy: -48.997 flat angles P-C4'-P energy: -32.142 tors. eta vs tors. theta energy: -69.273 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -667.997901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.997901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.522241 (E_RNA) where: Base-Base interactions energy: -434.597 where: short stacking energy: -184.653 Base-Backbone interact. energy: -0.569 local terms energy: -233.356575 where: bonds (distance) C4'-P energy: -46.344 bonds (distance) P-C4' energy: -49.012 flat angles C4'-P-C4' energy: -47.290 flat angles P-C4'-P energy: -33.324 tors. eta vs tors. theta energy: -57.387 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: 6, replica: 5 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -643.734452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.734452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.099901 (E_RNA) where: Base-Base interactions energy: -428.921 where: short stacking energy: -190.269 Base-Backbone interact. energy: -1.301 local terms energy: -213.877814 where: bonds (distance) C4'-P energy: -47.622 bonds (distance) P-C4' energy: -41.727 flat angles C4'-P-C4' energy: -42.209 flat angles P-C4'-P energy: -28.402 tors. eta vs tors. theta energy: -53.917 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: 7, replica: 1 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -623.561473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.561473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.391790 (E_RNA) where: Base-Base interactions energy: -415.161 where: short stacking energy: -170.052 Base-Backbone interact. energy: 1.424 local terms energy: -212.655513 where: bonds (distance) C4'-P energy: -36.367 bonds (distance) P-C4' energy: -43.959 flat angles C4'-P-C4' energy: -50.121 flat angles P-C4'-P energy: -38.088 tors. eta vs tors. theta energy: -44.120 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: 8, replica: 2 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -633.542123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.542123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.739726 (E_RNA) where: Base-Base interactions energy: -427.259 where: short stacking energy: -198.426 Base-Backbone interact. energy: 3.188 local terms energy: -212.668308 where: bonds (distance) C4'-P energy: -41.453 bonds (distance) P-C4' energy: -38.216 flat angles C4'-P-C4' energy: -45.631 flat angles P-C4'-P energy: -32.697 tors. eta vs tors. theta energy: -54.672 Dist. restrs. and SS energy: 3.198 (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: 10 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -568.567832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.567832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.089476 (E_RNA) where: Base-Base interactions energy: -372.237 where: short stacking energy: -151.957 Base-Backbone interact. energy: -0.650 local terms energy: -199.203008 where: bonds (distance) C4'-P energy: -45.366 bonds (distance) P-C4' energy: -47.312 flat angles C4'-P-C4' energy: -38.522 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -44.840 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: 10, replica: 9 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -610.411658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.411658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.539905 (E_RNA) where: Base-Base interactions energy: -407.935 where: short stacking energy: -157.339 Base-Backbone interact. energy: -0.185 local terms energy: -203.419511 where: bonds (distance) C4'-P energy: -44.807 bonds (distance) P-C4' energy: -41.274 flat angles C4'-P-C4' energy: -43.911 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -52.595 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -813.253633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.253633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.990873 (E_RNA) where: Base-Base interactions energy: -561.641 where: short stacking energy: -250.226 Base-Backbone interact. energy: -0.731 local terms energy: -251.619113 where: bonds (distance) C4'-P energy: -43.870 bonds (distance) P-C4' energy: -49.276 flat angles C4'-P-C4' energy: -51.687 flat angles P-C4'-P energy: -34.936 tors. eta vs tors. theta energy: -71.850 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: 2, replica: 4 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -805.046761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.046761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.470548 (E_RNA) where: Base-Base interactions energy: -555.701 where: short stacking energy: -230.597 Base-Backbone interact. energy: 0.907 local terms energy: -250.676356 where: bonds (distance) C4'-P energy: -49.384 bonds (distance) P-C4' energy: -43.762 flat angles C4'-P-C4' energy: -54.135 flat angles P-C4'-P energy: -30.373 tors. eta vs tors. theta energy: -73.022 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -804.491901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.491901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.166878 (E_RNA) where: Base-Base interactions energy: -547.999 where: short stacking energy: -247.782 Base-Backbone interact. energy: -0.453 local terms energy: -257.714788 where: bonds (distance) C4'-P energy: -45.094 bonds (distance) P-C4' energy: -47.829 flat angles C4'-P-C4' energy: -56.813 flat angles P-C4'-P energy: -32.070 tors. eta vs tors. theta energy: -75.909 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: 6 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -700.864869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.864869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.072815 (E_RNA) where: Base-Base interactions energy: -482.621 where: short stacking energy: -206.735 Base-Backbone interact. energy: -1.272 local terms energy: -218.180254 where: bonds (distance) C4'-P energy: -45.722 bonds (distance) P-C4' energy: -39.249 flat angles C4'-P-C4' energy: -45.248 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -66.142 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: 5, replica: 8 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -667.213141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.213141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.590146 (E_RNA) where: Base-Base interactions energy: -432.041 where: short stacking energy: -183.080 Base-Backbone interact. energy: -0.207 local terms energy: -235.342412 where: bonds (distance) C4'-P energy: -46.589 bonds (distance) P-C4' energy: -51.012 flat angles C4'-P-C4' energy: -51.435 flat angles P-C4'-P energy: -34.503 tors. eta vs tors. theta energy: -51.804 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -629.999419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.999419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.925264 (E_RNA) where: Base-Base interactions energy: -424.242 where: short stacking energy: -182.555 Base-Backbone interact. energy: -1.138 local terms energy: -208.545530 where: bonds (distance) C4'-P energy: -32.861 bonds (distance) P-C4' energy: -46.161 flat angles C4'-P-C4' energy: -43.924 flat angles P-C4'-P energy: -32.452 tors. eta vs tors. theta energy: -53.148 Dist. restrs. and SS energy: 3.926 (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: 1 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -638.130140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.130140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.240956 (E_RNA) where: Base-Base interactions energy: -433.170 where: short stacking energy: -185.338 Base-Backbone interact. energy: -0.574 local terms energy: -206.496957 where: bonds (distance) C4'-P energy: -35.055 bonds (distance) P-C4' energy: -40.209 flat angles C4'-P-C4' energy: -42.852 flat angles P-C4'-P energy: -28.541 tors. eta vs tors. theta energy: -59.840 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: 8, replica: 2 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -599.343310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.343310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.603234 (E_RNA) where: Base-Base interactions energy: -401.769 where: short stacking energy: -162.266 Base-Backbone interact. energy: -1.737 local terms energy: -199.097042 where: bonds (distance) C4'-P energy: -33.005 bonds (distance) P-C4' energy: -50.517 flat angles C4'-P-C4' energy: -37.277 flat angles P-C4'-P energy: -29.757 tors. eta vs tors. theta energy: -48.540 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: 9, replica: 10 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -588.947288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.947288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.680524 (E_RNA) where: Base-Base interactions energy: -411.266 where: short stacking energy: -160.176 Base-Backbone interact. energy: -0.646 local terms energy: -177.768768 where: bonds (distance) C4'-P energy: -34.076 bonds (distance) P-C4' energy: -29.917 flat angles C4'-P-C4' energy: -48.211 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: -47.818 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -603.514124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.514124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.107898 (E_RNA) where: Base-Base interactions energy: -411.202 where: short stacking energy: -173.835 Base-Backbone interact. energy: -1.420 local terms energy: -191.485619 where: bonds (distance) C4'-P energy: -30.372 bonds (distance) P-C4' energy: -40.290 flat angles C4'-P-C4' energy: -37.153 flat angles P-C4'-P energy: -36.798 tors. eta vs tors. theta energy: -46.873 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -843.218860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.218860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.155353 (E_RNA) where: Base-Base interactions energy: -583.646 where: short stacking energy: -247.458 Base-Backbone interact. energy: -0.818 local terms energy: -259.691331 where: bonds (distance) C4'-P energy: -49.350 bonds (distance) P-C4' energy: -46.337 flat angles C4'-P-C4' energy: -50.328 flat angles P-C4'-P energy: -32.194 tors. eta vs tors. theta energy: -81.482 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: 2, replica: 7 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -811.968294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.968294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.585056 (E_RNA) where: Base-Base interactions energy: -557.290 where: short stacking energy: -235.602 Base-Backbone interact. energy: -0.710 local terms energy: -255.584647 where: bonds (distance) C4'-P energy: -49.626 bonds (distance) P-C4' energy: -42.599 flat angles C4'-P-C4' energy: -49.092 flat angles P-C4'-P energy: -40.507 tors. eta vs tors. theta energy: -73.761 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: 3, replica: 3 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -810.803747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.803747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.573084 (E_RNA) where: Base-Base interactions energy: -557.848 where: short stacking energy: -225.323 Base-Backbone interact. energy: -0.242 local terms energy: -254.483734 where: bonds (distance) C4'-P energy: -47.926 bonds (distance) P-C4' energy: -48.223 flat angles C4'-P-C4' energy: -54.262 flat angles P-C4'-P energy: -31.088 tors. eta vs tors. theta energy: -72.985 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: 4, replica: 6 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -697.927950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.927950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.572773 (E_RNA) where: Base-Base interactions energy: -461.444 where: short stacking energy: -209.426 Base-Backbone interact. energy: -0.215 local terms energy: -236.913891 where: bonds (distance) C4'-P energy: -51.996 bonds (distance) P-C4' energy: -38.988 flat angles C4'-P-C4' energy: -51.500 flat angles P-C4'-P energy: -30.527 tors. eta vs tors. theta energy: -63.902 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -668.837258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.837258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.308713 (E_RNA) where: Base-Base interactions energy: -449.842 where: short stacking energy: -190.034 Base-Backbone interact. energy: -1.110 local terms energy: -218.356976 where: bonds (distance) C4'-P energy: -43.339 bonds (distance) P-C4' energy: -45.124 flat angles C4'-P-C4' energy: -47.406 flat angles P-C4'-P energy: -34.638 tors. eta vs tors. theta energy: -47.850 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -673.158646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.158646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.297213 (E_RNA) where: Base-Base interactions energy: -445.330 where: short stacking energy: -191.701 Base-Backbone interact. energy: -1.448 local terms energy: -228.518962 where: bonds (distance) C4'-P energy: -45.856 bonds (distance) P-C4' energy: -38.057 flat angles C4'-P-C4' energy: -49.588 flat angles P-C4'-P energy: -31.996 tors. eta vs tors. theta energy: -63.022 Dist. restrs. and SS energy: 2.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -621.493675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.493675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.944952 (E_RNA) where: Base-Base interactions energy: -411.486 where: short stacking energy: -174.609 Base-Backbone interact. energy: -0.436 local terms energy: -211.023229 where: bonds (distance) C4'-P energy: -42.080 bonds (distance) P-C4' energy: -51.336 flat angles C4'-P-C4' energy: -45.797 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -48.699 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: 8, replica: 1 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -622.486523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.486523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.249749 (E_RNA) where: Base-Base interactions energy: -425.381 where: short stacking energy: -168.582 Base-Backbone interact. energy: -0.665 local terms energy: -198.204289 where: bonds (distance) C4'-P energy: -42.164 bonds (distance) P-C4' energy: -37.602 flat angles C4'-P-C4' energy: -44.864 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -47.711 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: 9, replica: 10 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -614.251405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.251405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.673718 (E_RNA) where: Base-Base interactions energy: -406.830 where: short stacking energy: -174.074 Base-Backbone interact. energy: -1.138 local terms energy: -206.705793 where: bonds (distance) C4'-P energy: -34.359 bonds (distance) P-C4' energy: -45.156 flat angles C4'-P-C4' energy: -47.782 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -54.379 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -618.506933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.506933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.540193 (E_RNA) where: Base-Base interactions energy: -412.852 where: short stacking energy: -173.970 Base-Backbone interact. energy: -1.590 local terms energy: -208.099078 where: bonds (distance) C4'-P energy: -40.227 bonds (distance) P-C4' energy: -44.243 flat angles C4'-P-C4' energy: -48.187 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -51.663 Dist. restrs. and SS energy: 4.033 (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: 4 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -819.328753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.328753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.030814 (E_RNA) where: Base-Base interactions energy: -560.278 where: short stacking energy: -232.158 Base-Backbone interact. energy: 0.189 local terms energy: -260.942101 where: bonds (distance) C4'-P energy: -47.226 bonds (distance) P-C4' energy: -51.732 flat angles C4'-P-C4' energy: -56.153 flat angles P-C4'-P energy: -29.444 tors. eta vs tors. theta energy: -76.387 Dist. restrs. and SS energy: 1.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -826.498834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.498834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.977496 (E_RNA) where: Base-Base interactions energy: -572.086 where: short stacking energy: -237.134 Base-Backbone interact. energy: -0.527 local terms energy: -254.364376 where: bonds (distance) C4'-P energy: -48.013 bonds (distance) P-C4' energy: -45.998 flat angles C4'-P-C4' energy: -58.198 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -77.704 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -788.093097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.093097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.459279 (E_RNA) where: Base-Base interactions energy: -535.371 where: short stacking energy: -226.945 Base-Backbone interact. energy: -1.645 local terms energy: -251.443056 where: bonds (distance) C4'-P energy: -48.866 bonds (distance) P-C4' energy: -50.200 flat angles C4'-P-C4' energy: -43.838 flat angles P-C4'-P energy: -40.605 tors. eta vs tors. theta energy: -67.935 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: 4, replica: 5 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -694.796840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.796840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.205631 (E_RNA) where: Base-Base interactions energy: -475.484 where: short stacking energy: -197.419 Base-Backbone interact. energy: -0.060 local terms energy: -220.661206 where: bonds (distance) C4'-P energy: -40.216 bonds (distance) P-C4' energy: -43.442 flat angles C4'-P-C4' energy: -49.765 flat angles P-C4'-P energy: -29.874 tors. eta vs tors. theta energy: -57.364 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: 6 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -690.708442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.708442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.081798 (E_RNA) where: Base-Base interactions energy: -453.322 where: short stacking energy: -205.836 Base-Backbone interact. energy: -0.430 local terms energy: -238.330385 where: bonds (distance) C4'-P energy: -42.899 bonds (distance) P-C4' energy: -47.141 flat angles C4'-P-C4' energy: -52.468 flat angles P-C4'-P energy: -33.131 tors. eta vs tors. theta energy: -62.692 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: 6, replica: 8 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -662.625200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.625200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.869559 (E_RNA) where: Base-Base interactions energy: -445.279 where: short stacking energy: -203.786 Base-Backbone interact. energy: -0.113 local terms energy: -220.477028 where: bonds (distance) C4'-P energy: -49.170 bonds (distance) P-C4' energy: -42.298 flat angles C4'-P-C4' energy: -42.123 flat angles P-C4'-P energy: -26.895 tors. eta vs tors. theta energy: -59.991 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: 7, replica: 2 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -636.216514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.216514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.032814 (E_RNA) where: Base-Base interactions energy: -434.490 where: short stacking energy: -181.632 Base-Backbone interact. energy: -0.413 local terms energy: -202.130368 where: bonds (distance) C4'-P energy: -39.377 bonds (distance) P-C4' energy: -48.728 flat angles C4'-P-C4' energy: -39.281 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -51.457 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: 8, replica: 1 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -621.718778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.718778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.976713 (E_RNA) where: Base-Base interactions energy: -427.798 where: short stacking energy: -180.875 Base-Backbone interact. energy: -0.349 local terms energy: -194.829429 where: bonds (distance) C4'-P energy: -35.777 bonds (distance) P-C4' energy: -36.111 flat angles C4'-P-C4' energy: -47.459 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -53.260 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: 9, replica: 10 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -610.730156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.730156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.510964 (E_RNA) where: Base-Base interactions energy: -426.063 where: short stacking energy: -178.638 Base-Backbone interact. energy: -0.861 local terms energy: -186.587189 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -45.065 flat angles C4'-P-C4' energy: -39.957 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -57.119 Dist. restrs. and SS energy: 2.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -595.780223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.780223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.754959 (E_RNA) where: Base-Base interactions energy: -405.092 where: short stacking energy: -166.868 Base-Backbone interact. energy: -1.263 local terms energy: -191.399911 where: bonds (distance) C4'-P energy: -32.819 bonds (distance) P-C4' energy: -46.053 flat angles C4'-P-C4' energy: -42.841 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -47.878 Dist. restrs. and SS energy: 1.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -843.222909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.222909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.540460 (E_RNA) where: Base-Base interactions energy: -581.090 where: short stacking energy: -256.957 Base-Backbone interact. energy: -0.967 local terms energy: -263.483993 where: bonds (distance) C4'-P energy: -47.928 bonds (distance) P-C4' energy: -45.704 flat angles C4'-P-C4' energy: -52.381 flat angles P-C4'-P energy: -37.564 tors. eta vs tors. theta energy: -79.907 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: 2, replica: 4 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -804.307837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.307837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.218046 (E_RNA) where: Base-Base interactions energy: -539.581 where: short stacking energy: -233.055 Base-Backbone interact. energy: -0.211 local terms energy: -266.426148 where: bonds (distance) C4'-P energy: -49.139 bonds (distance) P-C4' energy: -48.148 flat angles C4'-P-C4' energy: -57.200 flat angles P-C4'-P energy: -37.605 tors. eta vs tors. theta energy: -74.334 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: 3, replica: 7 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -782.841386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.841386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.878352 (E_RNA) where: Base-Base interactions energy: -539.436 where: short stacking energy: -226.580 Base-Backbone interact. energy: -1.394 local terms energy: -243.049046 where: bonds (distance) C4'-P energy: -43.475 bonds (distance) P-C4' energy: -46.795 flat angles C4'-P-C4' energy: -55.769 flat angles P-C4'-P energy: -32.229 tors. eta vs tors. theta energy: -64.780 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: 5 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -720.393191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.393191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.905226 (E_RNA) where: Base-Base interactions energy: -482.673 where: short stacking energy: -206.613 Base-Backbone interact. energy: -0.229 local terms energy: -239.003508 where: bonds (distance) C4'-P energy: -46.249 bonds (distance) P-C4' energy: -43.731 flat angles C4'-P-C4' energy: -51.700 flat angles P-C4'-P energy: -35.198 tors. eta vs tors. theta energy: -62.125 Dist. restrs. and SS energy: 1.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -689.375035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.375035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.512388 (E_RNA) where: Base-Base interactions energy: -492.544 where: short stacking energy: -212.955 Base-Backbone interact. energy: 0.944 local terms energy: -198.913155 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -40.872 flat angles C4'-P-C4' energy: -41.179 flat angles P-C4'-P energy: -32.132 tors. eta vs tors. theta energy: -60.604 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: 6, replica: 8 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -660.220978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.220978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.563271 (E_RNA) where: Base-Base interactions energy: -453.090 where: short stacking energy: -207.798 Base-Backbone interact. energy: 5.098 local terms energy: -213.570473 where: bonds (distance) C4'-P energy: -38.837 bonds (distance) P-C4' energy: -40.433 flat angles C4'-P-C4' energy: -49.341 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -59.511 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: 7, replica: 1 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -614.771540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.771540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.809060 (E_RNA) where: Base-Base interactions energy: -413.528 where: short stacking energy: -180.116 Base-Backbone interact. energy: -0.507 local terms energy: -202.774421 where: bonds (distance) C4'-P energy: -39.897 bonds (distance) P-C4' energy: -48.943 flat angles C4'-P-C4' energy: -38.136 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -50.910 Dist. restrs. and SS energy: 2.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -612.289408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.289408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.851192 (E_RNA) where: Base-Base interactions energy: -420.932 where: short stacking energy: -176.248 Base-Backbone interact. energy: -1.346 local terms energy: -190.573087 where: bonds (distance) C4'-P energy: -36.234 bonds (distance) P-C4' energy: -44.291 flat angles C4'-P-C4' energy: -41.915 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -47.903 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -600.912996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.912996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.169727 (E_RNA) where: Base-Base interactions energy: -400.887 where: short stacking energy: -169.654 Base-Backbone interact. energy: -0.291 local terms energy: -200.992287 where: bonds (distance) C4'-P energy: -35.656 bonds (distance) P-C4' energy: -48.344 flat angles C4'-P-C4' energy: -39.150 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -53.751 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: 10 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -604.122775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.122775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.934648 (E_RNA) where: Base-Base interactions energy: -404.848 where: short stacking energy: -173.078 Base-Backbone interact. energy: 3.020 local terms energy: -204.106280 where: bonds (distance) C4'-P energy: -36.902 bonds (distance) P-C4' energy: -29.621 flat angles C4'-P-C4' energy: -45.067 flat angles P-C4'-P energy: -36.466 tors. eta vs tors. theta energy: -56.051 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: 1, replica: 3 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -858.597195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.597195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.574652 (E_RNA) where: Base-Base interactions energy: -592.687 where: short stacking energy: -255.817 Base-Backbone interact. energy: -0.532 local terms energy: -266.356078 where: bonds (distance) C4'-P energy: -51.176 bonds (distance) P-C4' energy: -45.899 flat angles C4'-P-C4' energy: -55.072 flat angles P-C4'-P energy: -33.277 tors. eta vs tors. theta energy: -80.932 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: 2, replica: 4 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -809.895000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.895000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.933883 (E_RNA) where: Base-Base interactions energy: -540.996 where: short stacking energy: -242.664 Base-Backbone interact. energy: 0.066 local terms energy: -271.004432 where: bonds (distance) C4'-P energy: -43.438 bonds (distance) P-C4' energy: -50.717 flat angles C4'-P-C4' energy: -55.715 flat angles P-C4'-P energy: -41.945 tors. eta vs tors. theta energy: -79.190 Dist. restrs. and SS energy: 2.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -768.650840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.650840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.144792 (E_RNA) where: Base-Base interactions energy: -513.839 where: short stacking energy: -219.265 Base-Backbone interact. energy: -0.298 local terms energy: -256.007012 where: bonds (distance) C4'-P energy: -46.199 bonds (distance) P-C4' energy: -51.611 flat angles C4'-P-C4' energy: -57.585 flat angles P-C4'-P energy: -31.610 tors. eta vs tors. theta energy: -69.001 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: 4, replica: 5 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -700.642323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.642323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.314011 (E_RNA) where: Base-Base interactions energy: -469.685 where: short stacking energy: -202.749 Base-Backbone interact. energy: -1.380 local terms energy: -231.249196 where: bonds (distance) C4'-P energy: -36.983 bonds (distance) P-C4' energy: -45.886 flat angles C4'-P-C4' energy: -51.545 flat angles P-C4'-P energy: -26.181 tors. eta vs tors. theta energy: -70.654 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: 5, replica: 6 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -675.186419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.186419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.293515 (E_RNA) where: Base-Base interactions energy: -444.192 where: short stacking energy: -199.085 Base-Backbone interact. energy: -1.410 local terms energy: -230.691823 where: bonds (distance) C4'-P energy: -48.488 bonds (distance) P-C4' energy: -40.694 flat angles C4'-P-C4' energy: -51.503 flat angles P-C4'-P energy: -30.851 tors. eta vs tors. theta energy: -59.155 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: 6, replica: 8 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -654.696852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.696852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.827657 (E_RNA) where: Base-Base interactions energy: -435.219 where: short stacking energy: -192.608 Base-Backbone interact. energy: -0.938 local terms energy: -219.670680 where: bonds (distance) C4'-P energy: -32.407 bonds (distance) P-C4' energy: -47.089 flat angles C4'-P-C4' energy: -49.665 flat angles P-C4'-P energy: -33.235 tors. eta vs tors. theta energy: -57.275 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: 1 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -620.602797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.602797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.604252 (E_RNA) where: Base-Base interactions energy: -415.408 where: short stacking energy: -179.218 Base-Backbone interact. energy: 1.517 local terms energy: -207.713207 where: bonds (distance) C4'-P energy: -40.963 bonds (distance) P-C4' energy: -45.041 flat angles C4'-P-C4' energy: -41.369 flat angles P-C4'-P energy: -37.328 tors. eta vs tors. theta energy: -43.012 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: 107 Temperature: 1.250000 Total energy: -616.465217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.465217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.422492 (E_RNA) where: Base-Base interactions energy: -420.435 where: short stacking energy: -192.969 Base-Backbone interact. energy: 0.271 local terms energy: -198.258946 where: bonds (distance) C4'-P energy: -36.587 bonds (distance) P-C4' energy: -35.622 flat angles C4'-P-C4' energy: -42.131 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -63.617 Dist. restrs. and SS energy: 1.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -580.789911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.789911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.531349 (E_RNA) where: Base-Base interactions energy: -399.440 where: short stacking energy: -174.301 Base-Backbone interact. energy: 0.368 local terms energy: -184.459586 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -35.287 flat angles C4'-P-C4' energy: -47.560 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: -51.187 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: 10, replica: 10 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -588.877727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.877727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.482244 (E_RNA) where: Base-Base interactions energy: -387.374 where: short stacking energy: -171.731 Base-Backbone interact. energy: -1.153 local terms energy: -201.955629 where: bonds (distance) C4'-P energy: -42.745 bonds (distance) P-C4' energy: -31.449 flat angles C4'-P-C4' energy: -46.444 flat angles P-C4'-P energy: -30.069 tors. eta vs tors. theta energy: -51.248 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: 3 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -846.047750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.047750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.124095 (E_RNA) where: Base-Base interactions energy: -585.866 where: short stacking energy: -243.790 Base-Backbone interact. energy: -0.129 local terms energy: -261.129454 where: bonds (distance) C4'-P energy: -51.035 bonds (distance) P-C4' energy: -44.517 flat angles C4'-P-C4' energy: -48.802 flat angles P-C4'-P energy: -32.836 tors. eta vs tors. theta energy: -83.940 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: 2, replica: 4 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -812.283440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.283440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.478198 (E_RNA) where: Base-Base interactions energy: -559.597 where: short stacking energy: -241.229 Base-Backbone interact. energy: -1.305 local terms energy: -252.575811 where: bonds (distance) C4'-P energy: -43.822 bonds (distance) P-C4' energy: -38.249 flat angles C4'-P-C4' energy: -51.034 flat angles P-C4'-P energy: -40.572 tors. eta vs tors. theta energy: -78.899 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: 3, replica: 7 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -773.792224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.792224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.280846 (E_RNA) where: Base-Base interactions energy: -527.072 where: short stacking energy: -213.129 Base-Backbone interact. energy: -1.668 local terms energy: -245.541267 where: bonds (distance) C4'-P energy: -40.366 bonds (distance) P-C4' energy: -47.639 flat angles C4'-P-C4' energy: -52.381 flat angles P-C4'-P energy: -32.325 tors. eta vs tors. theta energy: -72.829 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -698.160233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.160233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.240144 (E_RNA) where: Base-Base interactions energy: -463.603 where: short stacking energy: -212.754 Base-Backbone interact. energy: -2.487 local terms energy: -233.150099 where: bonds (distance) C4'-P energy: -43.064 bonds (distance) P-C4' energy: -48.437 flat angles C4'-P-C4' energy: -59.467 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -59.532 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: 5, replica: 8 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -668.629001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.629001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.468542 (E_RNA) where: Base-Base interactions energy: -442.329 where: short stacking energy: -205.519 Base-Backbone interact. energy: -0.898 local terms energy: -226.241496 where: bonds (distance) C4'-P energy: -38.746 bonds (distance) P-C4' energy: -40.683 flat angles C4'-P-C4' energy: -51.836 flat angles P-C4'-P energy: -27.842 tors. eta vs tors. theta energy: -67.133 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -660.248427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.248427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.998251 (E_RNA) where: Base-Base interactions energy: -435.331 where: short stacking energy: -182.566 Base-Backbone interact. energy: -0.839 local terms energy: -225.827742 where: bonds (distance) C4'-P energy: -46.834 bonds (distance) P-C4' energy: -45.245 flat angles C4'-P-C4' energy: -50.506 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -56.730 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: 7, replica: 9 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -629.286936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.286936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.752426 (E_RNA) where: Base-Base interactions energy: -424.757 where: short stacking energy: -180.757 Base-Backbone interact. energy: -0.270 local terms energy: -207.725524 where: bonds (distance) C4'-P energy: -39.708 bonds (distance) P-C4' energy: -49.803 flat angles C4'-P-C4' energy: -36.868 flat angles P-C4'-P energy: -27.305 tors. eta vs tors. theta energy: -54.041 Dist. restrs. and SS energy: 3.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -602.538829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.538829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.366382 (E_RNA) where: Base-Base interactions energy: -399.459 where: short stacking energy: -167.585 Base-Backbone interact. energy: -0.363 local terms energy: -205.545227 where: bonds (distance) C4'-P energy: -44.119 bonds (distance) P-C4' energy: -45.547 flat angles C4'-P-C4' energy: -38.794 flat angles P-C4'-P energy: -27.419 tors. eta vs tors. theta energy: -49.667 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: 9, replica: 10 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -610.441531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.441531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.507559 (E_RNA) where: Base-Base interactions energy: -410.811 where: short stacking energy: -176.206 Base-Backbone interact. energy: -0.674 local terms energy: -201.022594 where: bonds (distance) C4'-P energy: -41.868 bonds (distance) P-C4' energy: -35.240 flat angles C4'-P-C4' energy: -46.988 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -54.735 Dist. restrs. and SS energy: 2.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -582.372890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.372890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.369925 (E_RNA) where: Base-Base interactions energy: -396.511 where: short stacking energy: -165.169 Base-Backbone interact. energy: -0.065 local terms energy: -186.793537 where: bonds (distance) C4'-P energy: -41.997 bonds (distance) P-C4' energy: -35.396 flat angles C4'-P-C4' energy: -39.835 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -47.804 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: 1, replica: 3 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -854.541368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.541368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.975911 (E_RNA) where: Base-Base interactions energy: -585.484 where: short stacking energy: -248.028 Base-Backbone interact. energy: -0.705 local terms energy: -269.786633 where: bonds (distance) C4'-P energy: -53.283 bonds (distance) P-C4' energy: -52.507 flat angles C4'-P-C4' energy: -51.515 flat angles P-C4'-P energy: -31.863 tors. eta vs tors. theta energy: -80.618 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: 2, replica: 4 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -821.010261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.010261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.221941 (E_RNA) where: Base-Base interactions energy: -573.822 where: short stacking energy: -251.979 Base-Backbone interact. energy: -0.787 local terms energy: -247.612962 where: bonds (distance) C4'-P energy: -45.806 bonds (distance) P-C4' energy: -42.921 flat angles C4'-P-C4' energy: -47.754 flat angles P-C4'-P energy: -36.938 tors. eta vs tors. theta energy: -74.193 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -771.732222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.732222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.288884 (E_RNA) where: Base-Base interactions energy: -549.231 where: short stacking energy: -221.315 Base-Backbone interact. energy: -1.069 local terms energy: -221.988806 where: bonds (distance) C4'-P energy: -43.425 bonds (distance) P-C4' energy: -46.022 flat angles C4'-P-C4' energy: -40.199 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -66.835 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -700.029464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.029464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.280315 (E_RNA) where: Base-Base interactions energy: -477.217 where: short stacking energy: -201.109 Base-Backbone interact. energy: -0.635 local terms energy: -222.427928 where: bonds (distance) C4'-P energy: -30.704 bonds (distance) P-C4' energy: -47.386 flat angles C4'-P-C4' energy: -51.798 flat angles P-C4'-P energy: -27.963 tors. eta vs tors. theta energy: -64.577 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -673.174079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.174079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.919809 (E_RNA) where: Base-Base interactions energy: -452.241 where: short stacking energy: -200.185 Base-Backbone interact. energy: 0.020 local terms energy: -221.698268 where: bonds (distance) C4'-P energy: -37.715 bonds (distance) P-C4' energy: -42.974 flat angles C4'-P-C4' energy: -54.459 flat angles P-C4'-P energy: -28.099 tors. eta vs tors. theta energy: -58.451 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: 9 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -649.106969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.106969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.056701 (E_RNA) where: Base-Base interactions energy: -437.804 where: short stacking energy: -182.329 Base-Backbone interact. energy: -0.436 local terms energy: -212.816535 where: bonds (distance) C4'-P energy: -46.672 bonds (distance) P-C4' energy: -42.313 flat angles C4'-P-C4' energy: -48.442 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -56.757 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: 7, replica: 6 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -640.204766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.204766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.276923 (E_RNA) where: Base-Base interactions energy: -414.814 where: short stacking energy: -189.440 Base-Backbone interact. energy: 0.060 local terms energy: -227.522618 where: bonds (distance) C4'-P energy: -43.177 bonds (distance) P-C4' energy: -44.408 flat angles C4'-P-C4' energy: -48.802 flat angles P-C4'-P energy: -32.261 tors. eta vs tors. theta energy: -58.874 Dist. restrs. and SS energy: 2.072 (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: 10 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -637.668993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.668993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.604317 (E_RNA) where: Base-Base interactions energy: -421.971 where: short stacking energy: -180.647 Base-Backbone interact. energy: -1.817 local terms energy: -217.816478 where: bonds (distance) C4'-P energy: -42.144 bonds (distance) P-C4' energy: -43.821 flat angles C4'-P-C4' energy: -43.810 flat angles P-C4'-P energy: -28.435 tors. eta vs tors. theta energy: -59.607 Dist. restrs. and SS energy: 3.935 (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: 109 Temperature: 1.300000 Total energy: -600.478135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.478135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.830764 (E_RNA) where: Base-Base interactions energy: -404.835 where: short stacking energy: -179.984 Base-Backbone interact. energy: -1.319 local terms energy: -195.677281 where: bonds (distance) C4'-P energy: -34.021 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -54.705 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -57.788 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: 10, replica: 2 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -586.828094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.828094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.792819 (E_RNA) where: Base-Base interactions energy: -384.864 where: short stacking energy: -179.685 Base-Backbone interact. energy: -0.513 local terms energy: -203.416686 where: bonds (distance) C4'-P energy: -39.122 bonds (distance) P-C4' energy: -36.010 flat angles C4'-P-C4' energy: -39.517 flat angles P-C4'-P energy: -32.184 tors. eta vs tors. theta energy: -56.584 Dist. restrs. and SS energy: 1.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -855.052261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.052261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.682773 (E_RNA) where: Base-Base interactions energy: -619.328 where: short stacking energy: -261.293 Base-Backbone interact. energy: -0.969 local terms energy: -236.385999 where: bonds (distance) C4'-P energy: -36.392 bonds (distance) P-C4' energy: -44.082 flat angles C4'-P-C4' energy: -53.468 flat angles P-C4'-P energy: -24.666 tors. eta vs tors. theta energy: -77.779 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: 2, replica: 4 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -813.381592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.381592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.531420 (E_RNA) where: Base-Base interactions energy: -565.364 where: short stacking energy: -230.774 Base-Backbone interact. energy: -0.348 local terms energy: -249.819683 where: bonds (distance) C4'-P energy: -43.051 bonds (distance) P-C4' energy: -46.050 flat angles C4'-P-C4' energy: -57.686 flat angles P-C4'-P energy: -30.066 tors. eta vs tors. theta energy: -72.967 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: 7 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -769.088703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.088703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.981099 (E_RNA) where: Base-Base interactions energy: -512.667 where: short stacking energy: -221.280 Base-Backbone interact. energy: -0.740 local terms energy: -256.574107 where: bonds (distance) C4'-P energy: -51.426 bonds (distance) P-C4' energy: -45.527 flat angles C4'-P-C4' energy: -55.332 flat angles P-C4'-P energy: -29.235 tors. eta vs tors. theta energy: -75.054 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -742.220188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.220188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.245163 (E_RNA) where: Base-Base interactions energy: -517.307 where: short stacking energy: -216.635 Base-Backbone interact. energy: -1.359 local terms energy: -224.579258 where: bonds (distance) C4'-P energy: -39.479 bonds (distance) P-C4' energy: -45.991 flat angles C4'-P-C4' energy: -41.114 flat angles P-C4'-P energy: -35.938 tors. eta vs tors. theta energy: -62.057 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -651.623160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.623160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.181021 (E_RNA) where: Base-Base interactions energy: -445.168 where: short stacking energy: -195.452 Base-Backbone interact. energy: -0.973 local terms energy: -206.039753 where: bonds (distance) C4'-P energy: -36.901 bonds (distance) P-C4' energy: -44.184 flat angles C4'-P-C4' energy: -47.169 flat angles P-C4'-P energy: -26.546 tors. eta vs tors. theta energy: -51.240 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -648.890793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.890793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.155492 (E_RNA) where: Base-Base interactions energy: -436.637 where: short stacking energy: -193.533 Base-Backbone interact. energy: -0.074 local terms energy: -213.444728 where: bonds (distance) C4'-P energy: -28.581 bonds (distance) P-C4' energy: -44.903 flat angles C4'-P-C4' energy: -53.248 flat angles P-C4'-P energy: -33.240 tors. eta vs tors. theta energy: -53.474 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: 7, replica: 10 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -625.443905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.443905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.060888 (E_RNA) where: Base-Base interactions energy: -418.361 where: short stacking energy: -182.542 Base-Backbone interact. energy: -1.201 local terms energy: -206.498414 where: bonds (distance) C4'-P energy: -39.257 bonds (distance) P-C4' energy: -36.796 flat angles C4'-P-C4' energy: -38.700 flat angles P-C4'-P energy: -35.246 tors. eta vs tors. theta energy: -56.500 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -614.851295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.851295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.440827 (E_RNA) where: Base-Base interactions energy: -414.428 where: short stacking energy: -161.718 Base-Backbone interact. energy: -1.465 local terms energy: -201.548594 where: bonds (distance) C4'-P energy: -35.617 bonds (distance) P-C4' energy: -43.649 flat angles C4'-P-C4' energy: -43.162 flat angles P-C4'-P energy: -29.921 tors. eta vs tors. theta energy: -49.199 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: 9, replica: 2 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -580.053324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.053324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.514123 (E_RNA) where: Base-Base interactions energy: -391.086 where: short stacking energy: -173.431 Base-Backbone interact. energy: 1.598 local terms energy: -192.025671 where: bonds (distance) C4'-P energy: -43.364 bonds (distance) P-C4' energy: -36.594 flat angles C4'-P-C4' energy: -44.929 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -42.195 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: 10, replica: 1 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -585.330899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.330899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.002956 (E_RNA) where: Base-Base interactions energy: -393.106 where: short stacking energy: -174.518 Base-Backbone interact. energy: -0.847 local terms energy: -192.050811 where: bonds (distance) C4'-P energy: -26.729 bonds (distance) P-C4' energy: -37.746 flat angles C4'-P-C4' energy: -44.970 flat angles P-C4'-P energy: -36.100 tors. eta vs tors. theta energy: -46.505 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: 1, replica: 3 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -854.904978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.904978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.384290 (E_RNA) where: Base-Base interactions energy: -605.020 where: short stacking energy: -241.079 Base-Backbone interact. energy: -0.888 local terms energy: -250.476293 where: bonds (distance) C4'-P energy: -41.254 bonds (distance) P-C4' energy: -48.262 flat angles C4'-P-C4' energy: -55.019 flat angles P-C4'-P energy: -26.934 tors. eta vs tors. theta energy: -79.008 Dist. restrs. and SS energy: 1.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -809.368945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.368945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.141280 (E_RNA) where: Base-Base interactions energy: -542.944 where: short stacking energy: -241.291 Base-Backbone interact. energy: 0.397 local terms energy: -268.594303 where: bonds (distance) C4'-P energy: -57.991 bonds (distance) P-C4' energy: -50.740 flat angles C4'-P-C4' energy: -50.296 flat angles P-C4'-P energy: -30.701 tors. eta vs tors. theta energy: -78.866 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: 3, replica: 7 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -773.636206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.636206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.414323 (E_RNA) where: Base-Base interactions energy: -543.785 where: short stacking energy: -206.933 Base-Backbone interact. energy: -0.111 local terms energy: -231.518850 where: bonds (distance) C4'-P energy: -36.640 bonds (distance) P-C4' energy: -41.448 flat angles C4'-P-C4' energy: -53.468 flat angles P-C4'-P energy: -34.789 tors. eta vs tors. theta energy: -65.174 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: 4, replica: 8 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -745.249501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.249501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.362405 (E_RNA) where: Base-Base interactions energy: -510.005 where: short stacking energy: -214.724 Base-Backbone interact. energy: -0.595 local terms energy: -237.761632 where: bonds (distance) C4'-P energy: -45.183 bonds (distance) P-C4' energy: -38.664 flat angles C4'-P-C4' energy: -50.147 flat angles P-C4'-P energy: -35.215 tors. eta vs tors. theta energy: -68.552 Dist. restrs. and SS energy: 3.113 (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: 9 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -655.036284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.036284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.307793 (E_RNA) where: Base-Base interactions energy: -437.191 where: short stacking energy: -198.940 Base-Backbone interact. energy: -0.072 local terms energy: -220.045359 where: bonds (distance) C4'-P energy: -46.790 bonds (distance) P-C4' energy: -45.805 flat angles C4'-P-C4' energy: -39.955 flat angles P-C4'-P energy: -26.629 tors. eta vs tors. theta energy: -60.866 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: 6, replica: 10 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -676.447998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.447998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.485788 (E_RNA) where: Base-Base interactions energy: -463.290 where: short stacking energy: -210.194 Base-Backbone interact. energy: -2.510 local terms energy: -211.686024 where: bonds (distance) C4'-P energy: -32.873 bonds (distance) P-C4' energy: -46.760 flat angles C4'-P-C4' energy: -44.672 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -62.675 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: 7, replica: 5 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -636.715498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.715498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.369534 (E_RNA) where: Base-Base interactions energy: -424.684 where: short stacking energy: -179.846 Base-Backbone interact. energy: -1.195 local terms energy: -211.489950 where: bonds (distance) C4'-P energy: -36.478 bonds (distance) P-C4' energy: -34.266 flat angles C4'-P-C4' energy: -48.501 flat angles P-C4'-P energy: -40.367 tors. eta vs tors. theta energy: -51.878 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: 111 Temperature: 1.250000 Total energy: -633.727127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.727127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.957882 (E_RNA) where: Base-Base interactions energy: -434.377 where: short stacking energy: -192.567 Base-Backbone interact. energy: 0.598 local terms energy: -201.177966 where: bonds (distance) C4'-P energy: -36.610 bonds (distance) P-C4' energy: -41.278 flat angles C4'-P-C4' energy: -42.315 flat angles P-C4'-P energy: -29.222 tors. eta vs tors. theta energy: -51.754 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -593.794357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.794357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.517440 (E_RNA) where: Base-Base interactions energy: -402.656 where: short stacking energy: -173.705 Base-Backbone interact. energy: -0.033 local terms energy: -191.828680 where: bonds (distance) C4'-P energy: -32.508 bonds (distance) P-C4' energy: -42.164 flat angles C4'-P-C4' energy: -38.433 flat angles P-C4'-P energy: -27.955 tors. eta vs tors. theta energy: -50.769 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: 10, replica: 1 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -588.126653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.126653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.196704 (E_RNA) where: Base-Base interactions energy: -414.716 where: short stacking energy: -166.598 Base-Backbone interact. energy: -0.288 local terms energy: -174.193074 where: bonds (distance) C4'-P energy: -34.658 bonds (distance) P-C4' energy: -22.347 flat angles C4'-P-C4' energy: -43.429 flat angles P-C4'-P energy: -26.609 tors. eta vs tors. theta energy: -47.150 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -858.503464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.503464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.910302 (E_RNA) where: Base-Base interactions energy: -614.598 where: short stacking energy: -249.107 Base-Backbone interact. energy: -0.699 local terms energy: -245.612495 where: bonds (distance) C4'-P energy: -50.280 bonds (distance) P-C4' energy: -34.309 flat angles C4'-P-C4' energy: -54.149 flat angles P-C4'-P energy: -27.844 tors. eta vs tors. theta energy: -79.032 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: 2, replica: 4 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -821.024525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.024525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.506160 (E_RNA) where: Base-Base interactions energy: -577.689 where: short stacking energy: -253.112 Base-Backbone interact. energy: 0.084 local terms energy: -243.901283 where: bonds (distance) C4'-P energy: -44.940 bonds (distance) P-C4' energy: -38.884 flat angles C4'-P-C4' energy: -50.321 flat angles P-C4'-P energy: -32.762 tors. eta vs tors. theta energy: -76.994 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: 3, replica: 8 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -763.147465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.147465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.925238 (E_RNA) where: Base-Base interactions energy: -509.469 where: short stacking energy: -215.077 Base-Backbone interact. energy: -0.460 local terms energy: -254.996451 where: bonds (distance) C4'-P energy: -50.396 bonds (distance) P-C4' energy: -45.489 flat angles C4'-P-C4' energy: -51.809 flat angles P-C4'-P energy: -32.771 tors. eta vs tors. theta energy: -74.531 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: 4, replica: 7 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -752.013306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.013306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.385239 (E_RNA) where: Base-Base interactions energy: -528.455 where: short stacking energy: -214.306 Base-Backbone interact. energy: -0.771 local terms energy: -225.159746 where: bonds (distance) C4'-P energy: -38.741 bonds (distance) P-C4' energy: -43.490 flat angles C4'-P-C4' energy: -48.249 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -69.758 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: 5, replica: 10 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -692.314751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.314751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.901627 (E_RNA) where: Base-Base interactions energy: -468.680 where: short stacking energy: -203.879 Base-Backbone interact. energy: 0.529 local terms energy: -224.751397 where: bonds (distance) C4'-P energy: -35.269 bonds (distance) P-C4' energy: -44.060 flat angles C4'-P-C4' energy: -43.049 flat angles P-C4'-P energy: -38.378 tors. eta vs tors. theta energy: -63.996 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: 6, replica: 9 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -651.590014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.590014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.373882 (E_RNA) where: Base-Base interactions energy: -430.027 where: short stacking energy: -184.428 Base-Backbone interact. energy: -0.766 local terms energy: -222.581626 where: bonds (distance) C4'-P energy: -42.259 bonds (distance) P-C4' energy: -36.745 flat angles C4'-P-C4' energy: -47.027 flat angles P-C4'-P energy: -37.018 tors. eta vs tors. theta energy: -59.532 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: 7, replica: 6 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -648.581259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.581259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.593856 (E_RNA) where: Base-Base interactions energy: -425.002 where: short stacking energy: -186.879 Base-Backbone interact. energy: -0.706 local terms energy: -224.886178 where: bonds (distance) C4'-P energy: -45.202 bonds (distance) P-C4' energy: -39.105 flat angles C4'-P-C4' energy: -50.552 flat angles P-C4'-P energy: -28.965 tors. eta vs tors. theta energy: -61.062 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: 8, replica: 5 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -628.737730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.737730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.379559 (E_RNA) where: Base-Base interactions energy: -422.482 where: short stacking energy: -195.847 Base-Backbone interact. energy: -0.234 local terms energy: -206.663573 where: bonds (distance) C4'-P energy: -31.907 bonds (distance) P-C4' energy: -40.288 flat angles C4'-P-C4' energy: -41.830 flat angles P-C4'-P energy: -31.093 tors. eta vs tors. theta energy: -61.546 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: 9, replica: 1 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -585.509921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.509921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.404178 (E_RNA) where: Base-Base interactions energy: -407.132 where: short stacking energy: -163.866 Base-Backbone interact. energy: -1.326 local terms energy: -179.946290 where: bonds (distance) C4'-P energy: -30.882 bonds (distance) P-C4' energy: -35.358 flat angles C4'-P-C4' energy: -36.721 flat angles P-C4'-P energy: -28.876 tors. eta vs tors. theta energy: -48.110 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: 10, replica: 2 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -567.431711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.431711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.741346 (E_RNA) where: Base-Base interactions energy: -388.848 where: short stacking energy: -170.795 Base-Backbone interact. energy: -0.080 local terms energy: -181.813306 where: bonds (distance) C4'-P energy: -34.311 bonds (distance) P-C4' energy: -37.462 flat angles C4'-P-C4' energy: -38.279 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -48.418 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: 1, replica: 3 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -852.449128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.449128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.972668 (E_RNA) where: Base-Base interactions energy: -599.939 where: short stacking energy: -238.956 Base-Backbone interact. energy: -0.158 local terms energy: -254.876476 where: bonds (distance) C4'-P energy: -53.331 bonds (distance) P-C4' energy: -42.741 flat angles C4'-P-C4' energy: -55.910 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -77.465 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: 4 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -816.643551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.643551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.723954 (E_RNA) where: Base-Base interactions energy: -564.112 where: short stacking energy: -243.788 Base-Backbone interact. energy: -1.121 local terms energy: -253.491528 where: bonds (distance) C4'-P energy: -43.453 bonds (distance) P-C4' energy: -42.061 flat angles C4'-P-C4' energy: -50.575 flat angles P-C4'-P energy: -40.105 tors. eta vs tors. theta energy: -77.298 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: 8 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -777.157939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.157939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.141952 (E_RNA) where: Base-Base interactions energy: -545.371 where: short stacking energy: -235.505 Base-Backbone interact. energy: -0.451 local terms energy: -232.319690 where: bonds (distance) C4'-P energy: -51.702 bonds (distance) P-C4' energy: -31.652 flat angles C4'-P-C4' energy: -43.641 flat angles P-C4'-P energy: -35.120 tors. eta vs tors. theta energy: -70.204 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: 4, replica: 7 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -772.488197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.488197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.026074 (E_RNA) where: Base-Base interactions energy: -522.724 where: short stacking energy: -220.296 Base-Backbone interact. energy: -2.506 local terms energy: -249.795619 where: bonds (distance) C4'-P energy: -43.329 bonds (distance) P-C4' energy: -51.470 flat angles C4'-P-C4' energy: -52.792 flat angles P-C4'-P energy: -33.169 tors. eta vs tors. theta energy: -69.036 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: 5, replica: 10 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -711.108805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.108805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.744823 (E_RNA) where: Base-Base interactions energy: -476.005 where: short stacking energy: -198.002 Base-Backbone interact. energy: -1.222 local terms energy: -234.517060 where: bonds (distance) C4'-P energy: -46.112 bonds (distance) P-C4' energy: -49.884 flat angles C4'-P-C4' energy: -46.545 flat angles P-C4'-P energy: -32.252 tors. eta vs tors. theta energy: -59.724 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: 6 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -659.247170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.247170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.782254 (E_RNA) where: Base-Base interactions energy: -452.125 where: short stacking energy: -179.527 Base-Backbone interact. energy: -1.138 local terms energy: -206.519552 where: bonds (distance) C4'-P energy: -36.336 bonds (distance) P-C4' energy: -47.535 flat angles C4'-P-C4' energy: -46.973 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -50.917 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -631.474477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.474477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.671174 (E_RNA) where: Base-Base interactions energy: -412.123 where: short stacking energy: -191.702 Base-Backbone interact. energy: -0.201 local terms energy: -221.347623 where: bonds (distance) C4'-P energy: -28.170 bonds (distance) P-C4' energy: -51.509 flat angles C4'-P-C4' energy: -56.201 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -63.253 Dist. restrs. and SS energy: 2.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -638.585019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.585019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.913694 (E_RNA) where: Base-Base interactions energy: -447.932 where: short stacking energy: -182.219 Base-Backbone interact. energy: 0.386 local terms energy: -193.368509 where: bonds (distance) C4'-P energy: -35.368 bonds (distance) P-C4' energy: -46.340 flat angles C4'-P-C4' energy: -38.610 flat angles P-C4'-P energy: -15.775 tors. eta vs tors. theta energy: -57.275 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: 1 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -606.319657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.319657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.567735 (E_RNA) where: Base-Base interactions energy: -403.847 where: short stacking energy: -187.165 Base-Backbone interact. energy: -0.239 local terms energy: -203.481862 where: bonds (distance) C4'-P energy: -29.481 bonds (distance) P-C4' energy: -37.541 flat angles C4'-P-C4' energy: -49.452 flat angles P-C4'-P energy: -31.232 tors. eta vs tors. theta energy: -55.775 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: 2 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -593.816374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.816374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.963441 (E_RNA) where: Base-Base interactions energy: -403.356 where: short stacking energy: -173.615 Base-Backbone interact. energy: -0.861 local terms energy: -191.746797 where: bonds (distance) C4'-P energy: -40.271 bonds (distance) P-C4' energy: -38.893 flat angles C4'-P-C4' energy: -44.078 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: -51.531 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: 3 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -846.414588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.414588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.775553 (E_RNA) where: Base-Base interactions energy: -590.487 where: short stacking energy: -257.536 Base-Backbone interact. energy: -0.171 local terms energy: -257.117196 where: bonds (distance) C4'-P energy: -50.290 bonds (distance) P-C4' energy: -44.845 flat angles C4'-P-C4' energy: -54.766 flat angles P-C4'-P energy: -28.643 tors. eta vs tors. theta energy: -78.573 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: 2, replica: 4 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -811.508194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.508194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.764973 (E_RNA) where: Base-Base interactions energy: -550.767 where: short stacking energy: -235.787 Base-Backbone interact. energy: -1.435 local terms energy: -260.562772 where: bonds (distance) C4'-P energy: -45.042 bonds (distance) P-C4' energy: -49.638 flat angles C4'-P-C4' energy: -55.543 flat angles P-C4'-P energy: -34.119 tors. eta vs tors. theta energy: -76.221 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: 3, replica: 8 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -777.737610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.737610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.982884 (E_RNA) where: Base-Base interactions energy: -548.325 where: short stacking energy: -216.225 Base-Backbone interact. energy: -0.271 local terms energy: -229.386196 where: bonds (distance) C4'-P energy: -37.117 bonds (distance) P-C4' energy: -46.394 flat angles C4'-P-C4' energy: -44.349 flat angles P-C4'-P energy: -33.534 tors. eta vs tors. theta energy: -67.991 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -749.475635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.475635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.708925 (E_RNA) where: Base-Base interactions energy: -510.020 where: short stacking energy: -220.606 Base-Backbone interact. energy: -1.409 local terms energy: -239.279518 where: bonds (distance) C4'-P energy: -39.174 bonds (distance) P-C4' energy: -43.820 flat angles C4'-P-C4' energy: -49.075 flat angles P-C4'-P energy: -36.944 tors. eta vs tors. theta energy: -70.268 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: 5, replica: 10 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -698.473673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.473673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.383524 (E_RNA) where: Base-Base interactions energy: -472.829 where: short stacking energy: -194.068 Base-Backbone interact. energy: -1.478 local terms energy: -226.076676 where: bonds (distance) C4'-P energy: -38.442 bonds (distance) P-C4' energy: -41.481 flat angles C4'-P-C4' energy: -50.062 flat angles P-C4'-P energy: -36.887 tors. eta vs tors. theta energy: -59.205 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: 6 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -668.280094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.280094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.089516 (E_RNA) where: Base-Base interactions energy: -452.981 where: short stacking energy: -207.317 Base-Backbone interact. energy: -0.235 local terms energy: -216.873269 where: bonds (distance) C4'-P energy: -43.806 bonds (distance) P-C4' energy: -36.632 flat angles C4'-P-C4' energy: -45.251 flat angles P-C4'-P energy: -27.858 tors. eta vs tors. theta energy: -63.325 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: 7, replica: 5 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -636.997846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.997846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.612551 (E_RNA) where: Base-Base interactions energy: -439.539 where: short stacking energy: -180.563 Base-Backbone interact. energy: -0.470 local terms energy: -198.604131 where: bonds (distance) C4'-P energy: -28.862 bonds (distance) P-C4' energy: -41.235 flat angles C4'-P-C4' energy: -50.202 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -54.137 Dist. restrs. and SS energy: 1.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -607.257290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.257290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.218355 (E_RNA) where: Base-Base interactions energy: -404.132 where: short stacking energy: -175.680 Base-Backbone interact. energy: -0.195 local terms energy: -204.891891 where: bonds (distance) C4'-P energy: -35.893 bonds (distance) P-C4' energy: -49.106 flat angles C4'-P-C4' energy: -38.275 flat angles P-C4'-P energy: -26.395 tors. eta vs tors. theta energy: -55.223 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: 9, replica: 1 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -592.691002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.691002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.553741 (E_RNA) where: Base-Base interactions energy: -399.159 where: short stacking energy: -171.378 Base-Backbone interact. energy: -0.491 local terms energy: -194.904018 where: bonds (distance) C4'-P energy: -42.018 bonds (distance) P-C4' energy: -33.807 flat angles C4'-P-C4' energy: -38.722 flat angles P-C4'-P energy: -30.047 tors. eta vs tors. theta energy: -50.309 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: 10, replica: 2 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -573.493558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.493558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.585989 (E_RNA) where: Base-Base interactions energy: -403.536 where: short stacking energy: -174.557 Base-Backbone interact. energy: -0.162 local terms energy: -171.887513 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -38.081 flat angles C4'-P-C4' energy: -38.475 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -49.688 Dist. restrs. and SS energy: 2.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -841.170817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.170817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.849482 (E_RNA) where: Base-Base interactions energy: -588.085 where: short stacking energy: -254.036 Base-Backbone interact. energy: -0.753 local terms energy: -253.011514 where: bonds (distance) C4'-P energy: -48.401 bonds (distance) P-C4' energy: -44.230 flat angles C4'-P-C4' energy: -51.371 flat angles P-C4'-P energy: -30.836 tors. eta vs tors. theta energy: -78.173 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: 2, replica: 8 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -800.636880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.636880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.090845 (E_RNA) where: Base-Base interactions energy: -549.507 where: short stacking energy: -230.427 Base-Backbone interact. energy: -1.082 local terms energy: -251.501843 where: bonds (distance) C4'-P energy: -49.486 bonds (distance) P-C4' energy: -42.170 flat angles C4'-P-C4' energy: -51.011 flat angles P-C4'-P energy: -35.268 tors. eta vs tors. theta energy: -73.567 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: 3, replica: 4 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -786.101887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.101887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.348972 (E_RNA) where: Base-Base interactions energy: -548.417 where: short stacking energy: -224.485 Base-Backbone interact. energy: -1.117 local terms energy: -236.814881 where: bonds (distance) C4'-P energy: -37.548 bonds (distance) P-C4' energy: -47.828 flat angles C4'-P-C4' energy: -44.464 flat angles P-C4'-P energy: -30.181 tors. eta vs tors. theta energy: -76.794 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: 4, replica: 7 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -766.364425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.364425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.409677 (E_RNA) where: Base-Base interactions energy: -525.521 where: short stacking energy: -225.700 Base-Backbone interact. energy: -1.240 local terms energy: -240.648701 where: bonds (distance) C4'-P energy: -47.336 bonds (distance) P-C4' energy: -41.792 flat angles C4'-P-C4' energy: -50.424 flat angles P-C4'-P energy: -32.416 tors. eta vs tors. theta energy: -68.681 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: 10 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -690.000794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.000794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.724107 (E_RNA) where: Base-Base interactions energy: -459.711 where: short stacking energy: -201.207 Base-Backbone interact. energy: -0.166 local terms energy: -230.847080 where: bonds (distance) C4'-P energy: -42.789 bonds (distance) P-C4' energy: -43.505 flat angles C4'-P-C4' energy: -52.419 flat angles P-C4'-P energy: -32.364 tors. eta vs tors. theta energy: -59.770 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: 6, replica: 5 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -642.685189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.685189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.502434 (E_RNA) where: Base-Base interactions energy: -419.085 where: short stacking energy: -190.482 Base-Backbone interact. energy: 0.258 local terms energy: -226.675561 where: bonds (distance) C4'-P energy: -40.760 bonds (distance) P-C4' energy: -47.370 flat angles C4'-P-C4' energy: -50.116 flat angles P-C4'-P energy: -32.247 tors. eta vs tors. theta energy: -56.184 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: 7, replica: 6 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -627.411547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.411547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.336745 (E_RNA) where: Base-Base interactions energy: -434.539 where: short stacking energy: -172.874 Base-Backbone interact. energy: 0.102 local terms energy: -193.900088 where: bonds (distance) C4'-P energy: -37.222 bonds (distance) P-C4' energy: -36.802 flat angles C4'-P-C4' energy: -44.086 flat angles P-C4'-P energy: -28.219 tors. eta vs tors. theta energy: -47.571 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: 8, replica: 1 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -612.250010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.250010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.029962 (E_RNA) where: Base-Base interactions energy: -403.629 where: short stacking energy: -168.801 Base-Backbone interact. energy: -1.422 local terms energy: -207.978865 where: bonds (distance) C4'-P energy: -42.977 bonds (distance) P-C4' energy: -39.224 flat angles C4'-P-C4' energy: -47.991 flat angles P-C4'-P energy: -25.294 tors. eta vs tors. theta energy: -52.493 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: 9, replica: 9 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -602.067526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.067526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.870772 (E_RNA) where: Base-Base interactions energy: -406.679 where: short stacking energy: -172.492 Base-Backbone interact. energy: 0.067 local terms energy: -196.258406 where: bonds (distance) C4'-P energy: -33.467 bonds (distance) P-C4' energy: -41.867 flat angles C4'-P-C4' energy: -41.843 flat angles P-C4'-P energy: -27.207 tors. eta vs tors. theta energy: -51.874 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: 2 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -591.503294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.503294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.746344 (E_RNA) where: Base-Base interactions energy: -393.204 where: short stacking energy: -164.111 Base-Backbone interact. energy: -0.042 local terms energy: -199.500061 where: bonds (distance) C4'-P energy: -41.904 bonds (distance) P-C4' energy: -43.598 flat angles C4'-P-C4' energy: -42.094 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -45.896 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: 1, replica: 3 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -840.078381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.078381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.009282 (E_RNA) where: Base-Base interactions energy: -574.737 where: short stacking energy: -237.606 Base-Backbone interact. energy: -1.566 local terms energy: -265.705841 where: bonds (distance) C4'-P energy: -52.753 bonds (distance) P-C4' energy: -47.261 flat angles C4'-P-C4' energy: -53.419 flat angles P-C4'-P energy: -32.900 tors. eta vs tors. theta energy: -79.373 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: 2, replica: 8 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -792.353612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.353612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.073445 (E_RNA) where: Base-Base interactions energy: -541.707 where: short stacking energy: -238.420 Base-Backbone interact. energy: -2.943 local terms energy: -249.423325 where: bonds (distance) C4'-P energy: -43.993 bonds (distance) P-C4' energy: -45.203 flat angles C4'-P-C4' energy: -45.500 flat angles P-C4'-P energy: -36.693 tors. eta vs tors. theta energy: -78.035 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: 3, replica: 7 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -778.602136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.602136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.847598 (E_RNA) where: Base-Base interactions energy: -536.115 where: short stacking energy: -237.111 Base-Backbone interact. energy: -0.797 local terms energy: -243.936195 where: bonds (distance) C4'-P energy: -41.582 bonds (distance) P-C4' energy: -39.019 flat angles C4'-P-C4' energy: -51.728 flat angles P-C4'-P energy: -40.066 tors. eta vs tors. theta energy: -71.540 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: 4, replica: 4 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -781.088695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.088695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.992043 (E_RNA) where: Base-Base interactions energy: -550.490 where: short stacking energy: -236.488 Base-Backbone interact. energy: -1.057 local terms energy: -231.445308 where: bonds (distance) C4'-P energy: -29.001 bonds (distance) P-C4' energy: -44.893 flat angles C4'-P-C4' energy: -52.496 flat angles P-C4'-P energy: -27.948 tors. eta vs tors. theta energy: -77.107 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: 5, replica: 10 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -701.585861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.585861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.441971 (E_RNA) where: Base-Base interactions energy: -486.994 where: short stacking energy: -197.491 Base-Backbone interact. energy: 0.326 local terms energy: -215.773117 where: bonds (distance) C4'-P energy: -49.502 bonds (distance) P-C4' energy: -34.380 flat angles C4'-P-C4' energy: -49.819 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -57.797 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -642.594975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.594975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.705254 (E_RNA) where: Base-Base interactions energy: -427.237 where: short stacking energy: -193.039 Base-Backbone interact. energy: -3.395 local terms energy: -213.072921 where: bonds (distance) C4'-P energy: -37.460 bonds (distance) P-C4' energy: -49.113 flat angles C4'-P-C4' energy: -39.150 flat angles P-C4'-P energy: -32.574 tors. eta vs tors. theta energy: -54.775 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: 7, replica: 1 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -623.620350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.620350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.551628 (E_RNA) where: Base-Base interactions energy: -406.021 where: short stacking energy: -165.846 Base-Backbone interact. energy: -1.094 local terms energy: -217.436879 where: bonds (distance) C4'-P energy: -39.675 bonds (distance) P-C4' energy: -42.858 flat angles C4'-P-C4' energy: -48.278 flat angles P-C4'-P energy: -31.444 tors. eta vs tors. theta energy: -55.183 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: 8, replica: 6 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -622.075510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.075510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.577443 (E_RNA) where: Base-Base interactions energy: -413.204 where: short stacking energy: -176.427 Base-Backbone interact. energy: 0.094 local terms energy: -210.467285 where: bonds (distance) C4'-P energy: -42.500 bonds (distance) P-C4' energy: -38.222 flat angles C4'-P-C4' energy: -50.149 flat angles P-C4'-P energy: -30.223 tors. eta vs tors. theta energy: -49.374 Dist. restrs. and SS energy: 1.502 (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: 2 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -596.478159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.478159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.854546 (E_RNA) where: Base-Base interactions energy: -390.617 where: short stacking energy: -170.500 Base-Backbone interact. energy: -0.354 local terms energy: -207.883624 where: bonds (distance) C4'-P energy: -36.310 bonds (distance) P-C4' energy: -47.686 flat angles C4'-P-C4' energy: -45.099 flat angles P-C4'-P energy: -29.051 tors. eta vs tors. theta energy: -49.738 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: 10, replica: 9 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -586.759285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.759285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.846294 (E_RNA) where: Base-Base interactions energy: -398.645 where: short stacking energy: -165.843 Base-Backbone interact. energy: 1.749 local terms energy: -192.950625 where: bonds (distance) C4'-P energy: -34.797 bonds (distance) P-C4' energy: -35.844 flat angles C4'-P-C4' energy: -38.257 flat angles P-C4'-P energy: -35.621 tors. eta vs tors. theta energy: -48.432 Dist. restrs. and SS energy: 3.087 (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: 3 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -850.853061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.853061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.189260 (E_RNA) where: Base-Base interactions energy: -587.876 where: short stacking energy: -247.514 Base-Backbone interact. energy: -1.290 local terms energy: -264.023320 where: bonds (distance) C4'-P energy: -41.553 bonds (distance) P-C4' energy: -51.734 flat angles C4'-P-C4' energy: -50.542 flat angles P-C4'-P energy: -45.138 tors. eta vs tors. theta energy: -75.057 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: 2, replica: 8 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -802.787490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.787490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.993757 (E_RNA) where: Base-Base interactions energy: -561.318 where: short stacking energy: -226.020 Base-Backbone interact. energy: -0.605 local terms energy: -242.071254 where: bonds (distance) C4'-P energy: -46.280 bonds (distance) P-C4' energy: -45.342 flat angles C4'-P-C4' energy: -44.270 flat angles P-C4'-P energy: -38.716 tors. eta vs tors. theta energy: -67.464 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -764.938488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.938488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.365447 (E_RNA) where: Base-Base interactions energy: -522.688 where: short stacking energy: -211.829 Base-Backbone interact. energy: -0.406 local terms energy: -244.271839 where: bonds (distance) C4'-P energy: -42.823 bonds (distance) P-C4' energy: -52.353 flat angles C4'-P-C4' energy: -49.534 flat angles P-C4'-P energy: -30.888 tors. eta vs tors. theta energy: -68.675 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: 4, replica: 4 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -771.901880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.901880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.492212 (E_RNA) where: Base-Base interactions energy: -518.623 where: short stacking energy: -226.399 Base-Backbone interact. energy: -1.269 local terms energy: -252.600149 where: bonds (distance) C4'-P energy: -45.912 bonds (distance) P-C4' energy: -51.215 flat angles C4'-P-C4' energy: -50.997 flat angles P-C4'-P energy: -34.590 tors. eta vs tors. theta energy: -69.886 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: 10 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -698.469899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.469899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.257264 (E_RNA) where: Base-Base interactions energy: -474.454 where: short stacking energy: -194.535 Base-Backbone interact. energy: -0.881 local terms energy: -224.922503 where: bonds (distance) C4'-P energy: -45.562 bonds (distance) P-C4' energy: -43.493 flat angles C4'-P-C4' energy: -46.057 flat angles P-C4'-P energy: -34.105 tors. eta vs tors. theta energy: -55.706 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: 6, replica: 1 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -658.242779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.242779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.427350 (E_RNA) where: Base-Base interactions energy: -451.104 where: short stacking energy: -179.995 Base-Backbone interact. energy: -0.917 local terms energy: -207.406259 where: bonds (distance) C4'-P energy: -42.338 bonds (distance) P-C4' energy: -35.967 flat angles C4'-P-C4' energy: -50.652 flat angles P-C4'-P energy: -26.131 tors. eta vs tors. theta energy: -52.318 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: 7, replica: 5 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -608.118825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.118825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.226136 (E_RNA) where: Base-Base interactions energy: -406.860 where: short stacking energy: -175.427 Base-Backbone interact. energy: 1.221 local terms energy: -203.587139 where: bonds (distance) C4'-P energy: -34.446 bonds (distance) P-C4' energy: -36.785 flat angles C4'-P-C4' energy: -50.774 flat angles P-C4'-P energy: -28.766 tors. eta vs tors. theta energy: -52.815 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: 8, replica: 2 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -609.616436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.616436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.743670 (E_RNA) where: Base-Base interactions energy: -417.801 where: short stacking energy: -179.224 Base-Backbone interact. energy: 0.219 local terms energy: -194.162559 where: bonds (distance) C4'-P energy: -38.504 bonds (distance) P-C4' energy: -43.656 flat angles C4'-P-C4' energy: -37.688 flat angles P-C4'-P energy: -27.806 tors. eta vs tors. theta energy: -46.509 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: 6 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -610.179473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.179473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.216256 (E_RNA) where: Base-Base interactions energy: -411.170 where: short stacking energy: -175.964 Base-Backbone interact. energy: -1.783 local terms energy: -199.263300 where: bonds (distance) C4'-P energy: -38.404 bonds (distance) P-C4' energy: -45.109 flat angles C4'-P-C4' energy: -38.825 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -58.708 Dist. restrs. and SS energy: 2.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -568.162115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.162115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.118174 (E_RNA) where: Base-Base interactions energy: -396.966 where: short stacking energy: -155.906 Base-Backbone interact. energy: -0.351 local terms energy: -171.801069 where: bonds (distance) C4'-P energy: -37.082 bonds (distance) P-C4' energy: -30.388 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -26.767 tors. eta vs tors. theta energy: -45.670 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: 1, replica: 8 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -826.323271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.323271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.292765 (E_RNA) where: Base-Base interactions energy: -567.145 where: short stacking energy: -242.987 Base-Backbone interact. energy: -1.754 local terms energy: -258.393856 where: bonds (distance) C4'-P energy: -49.201 bonds (distance) P-C4' energy: -43.677 flat angles C4'-P-C4' energy: -54.033 flat angles P-C4'-P energy: -36.554 tors. eta vs tors. theta energy: -74.929 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -827.807649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.807649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.379150 (E_RNA) where: Base-Base interactions energy: -556.546 where: short stacking energy: -239.258 Base-Backbone interact. energy: 0.093 local terms energy: -272.925839 where: bonds (distance) C4'-P energy: -51.894 bonds (distance) P-C4' energy: -49.004 flat angles C4'-P-C4' energy: -55.606 flat angles P-C4'-P energy: -33.962 tors. eta vs tors. theta energy: -82.460 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: 3, replica: 4 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -784.173430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.173430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.295899 (E_RNA) where: Base-Base interactions energy: -541.429 where: short stacking energy: -220.660 Base-Backbone interact. energy: -1.104 local terms energy: -242.762799 where: bonds (distance) C4'-P energy: -45.383 bonds (distance) P-C4' energy: -36.058 flat angles C4'-P-C4' energy: -51.756 flat angles P-C4'-P energy: -31.461 tors. eta vs tors. theta energy: -78.105 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: 7 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -770.463951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.463951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.332624 (E_RNA) where: Base-Base interactions energy: -520.067 where: short stacking energy: -211.979 Base-Backbone interact. energy: -0.404 local terms energy: -251.861616 where: bonds (distance) C4'-P energy: -44.158 bonds (distance) P-C4' energy: -43.969 flat angles C4'-P-C4' energy: -54.913 flat angles P-C4'-P energy: -43.132 tors. eta vs tors. theta energy: -65.690 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: 5, replica: 10 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -667.494398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.494398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.421374 (E_RNA) where: Base-Base interactions energy: -444.923 where: short stacking energy: -194.330 Base-Backbone interact. energy: -0.285 local terms energy: -223.213776 where: bonds (distance) C4'-P energy: -37.732 bonds (distance) P-C4' energy: -52.718 flat angles C4'-P-C4' energy: -47.572 flat angles P-C4'-P energy: -30.301 tors. eta vs tors. theta energy: -54.890 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: 118 Temperature: 1.150000 Total energy: -668.584688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.584688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.648848 (E_RNA) where: Base-Base interactions energy: -455.943 where: short stacking energy: -193.226 Base-Backbone interact. energy: -0.315 local terms energy: -214.391461 where: bonds (distance) C4'-P energy: -44.540 bonds (distance) P-C4' energy: -35.951 flat angles C4'-P-C4' energy: -51.776 flat angles P-C4'-P energy: -29.658 tors. eta vs tors. theta energy: -52.467 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: 7, replica: 5 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -626.339083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.339083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.598755 (E_RNA) where: Base-Base interactions energy: -403.906 where: short stacking energy: -171.103 Base-Backbone interact. energy: 0.012 local terms energy: -224.704860 where: bonds (distance) C4'-P energy: -41.324 bonds (distance) P-C4' energy: -49.919 flat angles C4'-P-C4' energy: -47.794 flat angles P-C4'-P energy: -31.903 tors. eta vs tors. theta energy: -53.765 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: 8, replica: 2 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -600.576119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.576119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.616194 (E_RNA) where: Base-Base interactions energy: -402.819 where: short stacking energy: -177.409 Base-Backbone interact. energy: -0.757 local terms energy: -199.040149 where: bonds (distance) C4'-P energy: -35.381 bonds (distance) P-C4' energy: -41.388 flat angles C4'-P-C4' energy: -47.821 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -54.707 Dist. restrs. and SS energy: 2.040 (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: 118 Temperature: 1.300000 Total energy: -584.763122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.763122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.504281 (E_RNA) where: Base-Base interactions energy: -398.494 where: short stacking energy: -169.575 Base-Backbone interact. energy: -1.167 local terms energy: -187.843849 where: bonds (distance) C4'-P energy: -32.595 bonds (distance) P-C4' energy: -41.335 flat angles C4'-P-C4' energy: -45.191 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -46.060 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: 10, replica: 6 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -594.807928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.807928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.930366 (E_RNA) where: Base-Base interactions energy: -405.018 where: short stacking energy: -171.276 Base-Backbone interact. energy: 0.177 local terms energy: -191.089900 where: bonds (distance) C4'-P energy: -36.128 bonds (distance) P-C4' energy: -44.629 flat angles C4'-P-C4' energy: -39.603 flat angles P-C4'-P energy: -27.060 tors. eta vs tors. theta energy: -43.670 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: 1, replica: 8 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -817.788918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.788918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.520327 (E_RNA) where: Base-Base interactions energy: -557.232 where: short stacking energy: -241.732 Base-Backbone interact. energy: -1.003 local terms energy: -262.285994 where: bonds (distance) C4'-P energy: -43.534 bonds (distance) P-C4' energy: -51.281 flat angles C4'-P-C4' energy: -51.290 flat angles P-C4'-P energy: -36.113 tors. eta vs tors. theta energy: -80.068 Dist. restrs. and SS energy: 2.731 (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: 4 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -798.524567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.524567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.004187 (E_RNA) where: Base-Base interactions energy: -547.596 where: short stacking energy: -236.731 Base-Backbone interact. energy: -1.366 local terms energy: -251.041833 where: bonds (distance) C4'-P energy: -40.170 bonds (distance) P-C4' energy: -44.127 flat angles C4'-P-C4' energy: -55.572 flat angles P-C4'-P energy: -39.283 tors. eta vs tors. theta energy: -71.891 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: 3 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -829.798031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.798031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.200401 (E_RNA) where: Base-Base interactions energy: -567.361 where: short stacking energy: -235.968 Base-Backbone interact. energy: -1.188 local terms energy: -262.651220 where: bonds (distance) C4'-P energy: -45.145 bonds (distance) P-C4' energy: -50.505 flat angles C4'-P-C4' energy: -54.584 flat angles P-C4'-P energy: -36.434 tors. eta vs tors. theta energy: -75.984 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: 4, replica: 10 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -683.472946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.472946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.861171 (E_RNA) where: Base-Base interactions energy: -448.117 where: short stacking energy: -203.624 Base-Backbone interact. energy: -0.958 local terms energy: -236.785826 where: bonds (distance) C4'-P energy: -40.706 bonds (distance) P-C4' energy: -47.507 flat angles C4'-P-C4' energy: -52.209 flat angles P-C4'-P energy: -29.743 tors. eta vs tors. theta energy: -66.621 Dist. restrs. and SS energy: 2.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -745.340900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.340900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.638349 (E_RNA) where: Base-Base interactions energy: -528.764 where: short stacking energy: -203.987 Base-Backbone interact. energy: -0.007 local terms energy: -217.867765 where: bonds (distance) C4'-P energy: -34.432 bonds (distance) P-C4' energy: -42.325 flat angles C4'-P-C4' energy: -47.720 flat angles P-C4'-P energy: -29.501 tors. eta vs tors. theta energy: -63.889 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -642.937172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.937172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.739739 (E_RNA) where: Base-Base interactions energy: -446.873 where: short stacking energy: -187.502 Base-Backbone interact. energy: 0.835 local terms energy: -200.701271 where: bonds (distance) C4'-P energy: -34.093 bonds (distance) P-C4' energy: -31.267 flat angles C4'-P-C4' energy: -41.807 flat angles P-C4'-P energy: -34.611 tors. eta vs tors. theta energy: -58.924 Dist. restrs. and SS energy: 3.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -632.013924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.013924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.048303 (E_RNA) where: Base-Base interactions energy: -423.083 where: short stacking energy: -176.580 Base-Backbone interact. energy: 1.097 local terms energy: -211.062236 where: bonds (distance) C4'-P energy: -39.183 bonds (distance) P-C4' energy: -44.439 flat angles C4'-P-C4' energy: -45.613 flat angles P-C4'-P energy: -26.158 tors. eta vs tors. theta energy: -55.670 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: 8, replica: 9 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -607.132303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.132303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.838917 (E_RNA) where: Base-Base interactions energy: -422.730 where: short stacking energy: -170.820 Base-Backbone interact. energy: 0.941 local terms energy: -187.049676 where: bonds (distance) C4'-P energy: -36.884 bonds (distance) P-C4' energy: -34.956 flat angles C4'-P-C4' energy: -44.541 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -47.586 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: 9, replica: 2 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -593.009851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.009851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.313389 (E_RNA) where: Base-Base interactions energy: -389.775 where: short stacking energy: -175.119 Base-Backbone interact. energy: -0.655 local terms energy: -204.883826 where: bonds (distance) C4'-P energy: -27.334 bonds (distance) P-C4' energy: -41.734 flat angles C4'-P-C4' energy: -45.287 flat angles P-C4'-P energy: -32.703 tors. eta vs tors. theta energy: -57.827 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: 6 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -591.156214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.156214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.433013 (E_RNA) where: Base-Base interactions energy: -406.870 where: short stacking energy: -181.066 Base-Backbone interact. energy: -0.728 local terms energy: -185.835164 where: bonds (distance) C4'-P energy: -24.887 bonds (distance) P-C4' energy: -37.030 flat angles C4'-P-C4' energy: -41.297 flat angles P-C4'-P energy: -28.334 tors. eta vs tors. theta energy: -54.287 Dist. restrs. and SS energy: 2.277 (S_DIST_RNA) chem. 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: -816.153668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.153668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.477479 (E_RNA) where: Base-Base interactions energy: -556.544 where: short stacking energy: -241.189 Base-Backbone interact. energy: -1.134 local terms energy: -260.799275 where: bonds (distance) C4'-P energy: -52.032 bonds (distance) P-C4' energy: -48.269 flat angles C4'-P-C4' energy: -53.952 flat angles P-C4'-P energy: -35.241 tors. eta vs tors. theta energy: -71.305 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: 2, replica: 8 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -793.161971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.161971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.034651 (E_RNA) where: Base-Base interactions energy: -551.657 where: short stacking energy: -229.668 Base-Backbone interact. energy: -0.331 local terms energy: -243.046355 where: bonds (distance) C4'-P energy: -47.509 bonds (distance) P-C4' energy: -39.574 flat angles C4'-P-C4' energy: -54.794 flat angles P-C4'-P energy: -31.370 tors. eta vs tors. theta energy: -69.799 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: 3, replica: 3 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -817.233479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.233479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.122664 (E_RNA) where: Base-Base interactions energy: -569.004 where: short stacking energy: -243.831 Base-Backbone interact. energy: -0.525 local terms energy: -249.594285 where: bonds (distance) C4'-P energy: -47.713 bonds (distance) P-C4' energy: -41.540 flat angles C4'-P-C4' energy: -55.440 flat angles P-C4'-P energy: -30.328 tors. eta vs tors. theta energy: -74.573 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: 4, replica: 10 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -667.416620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.416620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.539373 (E_RNA) where: Base-Base interactions energy: -435.550 where: short stacking energy: -196.005 Base-Backbone interact. energy: -0.045 local terms energy: -232.944652 where: bonds (distance) C4'-P energy: -45.766 bonds (distance) P-C4' energy: -42.316 flat angles C4'-P-C4' energy: -47.900 flat angles P-C4'-P energy: -33.773 tors. eta vs tors. theta energy: -63.189 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: 5, replica: 7 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -759.037578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.037578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.465585 (E_RNA) where: Base-Base interactions energy: -544.869 where: short stacking energy: -225.633 Base-Backbone interact. energy: -0.986 local terms energy: -215.610974 where: bonds (distance) C4'-P energy: -28.224 bonds (distance) P-C4' energy: -38.060 flat angles C4'-P-C4' energy: -51.146 flat angles P-C4'-P energy: -26.349 tors. eta vs tors. theta energy: -71.832 Dist. restrs. and SS energy: 2.428 (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: 120 Temperature: 1.150000 Total energy: -660.996562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.996562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.339612 (E_RNA) where: Base-Base interactions energy: -430.188 where: short stacking energy: -183.640 Base-Backbone interact. energy: 0.303 local terms energy: -232.454613 where: bonds (distance) C4'-P energy: -44.346 bonds (distance) P-C4' energy: -47.186 flat angles C4'-P-C4' energy: -53.610 flat angles P-C4'-P energy: -30.537 tors. eta vs tors. theta energy: -56.774 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: 7, replica: 1 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -646.095798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.095798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.967515 (E_RNA) where: Base-Base interactions energy: -429.910 where: short stacking energy: -197.952 Base-Backbone interact. energy: -0.370 local terms energy: -216.687041 where: bonds (distance) C4'-P energy: -39.439 bonds (distance) P-C4' energy: -39.793 flat angles C4'-P-C4' energy: -48.018 flat angles P-C4'-P energy: -28.854 tors. eta vs tors. theta energy: -60.584 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: 9 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -614.050028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.050028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.438935 (E_RNA) where: Base-Base interactions energy: -421.930 where: short stacking energy: -166.195 Base-Backbone interact. energy: -0.961 local terms energy: -193.548270 where: bonds (distance) C4'-P energy: -38.417 bonds (distance) P-C4' energy: -44.014 flat angles C4'-P-C4' energy: -43.090 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -46.642 Dist. restrs. and SS energy: 2.389 (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: 6 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -592.908555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.908555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.233870 (E_RNA) where: Base-Base interactions energy: -388.112 where: short stacking energy: -165.869 Base-Backbone interact. energy: 1.427 local terms energy: -207.548495 where: bonds (distance) C4'-P energy: -42.978 bonds (distance) P-C4' energy: -45.377 flat angles C4'-P-C4' energy: -39.009 flat angles P-C4'-P energy: -35.232 tors. eta vs tors. theta energy: -44.953 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: 10, replica: 2 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -614.591022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.591022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.005975 (E_RNA) where: Base-Base interactions energy: -407.244 where: short stacking energy: -184.781 Base-Backbone interact. energy: -0.598 local terms energy: -208.163888 where: bonds (distance) C4'-P energy: -24.133 bonds (distance) P-C4' energy: -42.942 flat angles C4'-P-C4' energy: -50.437 flat angles P-C4'-P energy: -35.801 tors. eta vs tors. theta energy: -54.852 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: 1, replica: 4 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -842.906160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.906160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.097721 (E_RNA) where: Base-Base interactions energy: -579.989 where: short stacking energy: -249.380 Base-Backbone interact. energy: -0.920 local terms energy: -263.188239 where: bonds (distance) C4'-P energy: -45.379 bonds (distance) P-C4' energy: -51.086 flat angles C4'-P-C4' energy: -51.936 flat angles P-C4'-P energy: -37.547 tors. eta vs tors. theta energy: -77.240 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: 2, replica: 3 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -829.642607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.642607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.028616 (E_RNA) where: Base-Base interactions energy: -572.492 where: short stacking energy: -248.686 Base-Backbone interact. energy: -0.954 local terms energy: -257.582969 where: bonds (distance) C4'-P energy: -42.099 bonds (distance) P-C4' energy: -40.685 flat angles C4'-P-C4' energy: -58.021 flat angles P-C4'-P energy: -35.238 tors. eta vs tors. theta energy: -81.541 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: 3, replica: 8 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -776.568875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.568875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.840489 (E_RNA) where: Base-Base interactions energy: -523.451 where: short stacking energy: -223.860 Base-Backbone interact. energy: -0.064 local terms energy: -254.325670 where: bonds (distance) C4'-P energy: -43.241 bonds (distance) P-C4' energy: -50.415 flat angles C4'-P-C4' energy: -52.629 flat angles P-C4'-P energy: -30.878 tors. eta vs tors. theta energy: -77.162 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: 4, replica: 7 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -733.172709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.172709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.987068 (E_RNA) where: Base-Base interactions energy: -495.750 where: short stacking energy: -217.235 Base-Backbone interact. energy: -1.797 local terms energy: -236.440581 where: bonds (distance) C4'-P energy: -50.280 bonds (distance) P-C4' energy: -38.531 flat angles C4'-P-C4' energy: -45.923 flat angles P-C4'-P energy: -30.742 tors. eta vs tors. theta energy: -70.964 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: 10 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -661.500820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.500820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.584998 (E_RNA) where: Base-Base interactions energy: -432.816 where: short stacking energy: -194.833 Base-Backbone interact. energy: -0.315 local terms energy: -229.454051 where: bonds (distance) C4'-P energy: -44.214 bonds (distance) P-C4' energy: -42.281 flat angles C4'-P-C4' energy: -43.286 flat angles P-C4'-P energy: -37.004 tors. eta vs tors. theta energy: -62.669 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: 121 Temperature: 1.150000 Total energy: -623.415642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.415642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.320202 (E_RNA) where: Base-Base interactions energy: -416.570 where: short stacking energy: -186.098 Base-Backbone interact. energy: 0.111 local terms energy: -208.861202 where: bonds (distance) C4'-P energy: -36.427 bonds (distance) P-C4' energy: -49.516 flat angles C4'-P-C4' energy: -44.211 flat angles P-C4'-P energy: -31.126 tors. eta vs tors. theta energy: -47.581 Dist. restrs. and SS energy: 1.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -630.041848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.041848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.527935 (E_RNA) where: Base-Base interactions energy: -422.416 where: short stacking energy: -180.550 Base-Backbone interact. energy: -0.469 local terms energy: -208.643454 where: bonds (distance) C4'-P energy: -31.619 bonds (distance) P-C4' energy: -34.884 flat angles C4'-P-C4' energy: -47.893 flat angles P-C4'-P energy: -37.249 tors. eta vs tors. theta energy: -56.998 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: 8, replica: 9 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -626.981098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.981098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.336083 (E_RNA) where: Base-Base interactions energy: -438.905 where: short stacking energy: -201.128 Base-Backbone interact. energy: 1.609 local terms energy: -192.040164 where: bonds (distance) C4'-P energy: -42.216 bonds (distance) P-C4' energy: -30.987 flat angles C4'-P-C4' energy: -40.965 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -54.109 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: 9, replica: 6 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -592.049502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.049502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.322723 (E_RNA) where: Base-Base interactions energy: -399.816 where: short stacking energy: -169.503 Base-Backbone interact. energy: 1.012 local terms energy: -193.518198 where: bonds (distance) C4'-P energy: -40.056 bonds (distance) P-C4' energy: -40.804 flat angles C4'-P-C4' energy: -38.062 flat angles P-C4'-P energy: -27.115 tors. eta vs tors. theta energy: -47.481 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -576.254818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.254818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.590961 (E_RNA) where: Base-Base interactions energy: -385.019 where: short stacking energy: -164.148 Base-Backbone interact. energy: -1.383 local terms energy: -191.188767 where: bonds (distance) C4'-P energy: -41.822 bonds (distance) P-C4' energy: -37.215 flat angles C4'-P-C4' energy: -45.152 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -48.083 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: 3 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -835.638308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.638308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.497809 (E_RNA) where: Base-Base interactions energy: -569.864 where: short stacking energy: -239.998 Base-Backbone interact. energy: -0.920 local terms energy: -265.713893 where: bonds (distance) C4'-P energy: -53.612 bonds (distance) P-C4' energy: -44.895 flat angles C4'-P-C4' energy: -51.162 flat angles P-C4'-P energy: -43.069 tors. eta vs tors. theta energy: -72.976 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: 2, replica: 4 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -798.209563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.209563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.280584 (E_RNA) where: Base-Base interactions energy: -541.570 where: short stacking energy: -230.217 Base-Backbone interact. energy: -1.466 local terms energy: -256.244520 where: bonds (distance) C4'-P energy: -44.912 bonds (distance) P-C4' energy: -51.831 flat angles C4'-P-C4' energy: -49.912 flat angles P-C4'-P energy: -35.809 tors. eta vs tors. theta energy: -73.780 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: 3, replica: 8 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -777.727212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.727212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.607526 (E_RNA) where: Base-Base interactions energy: -529.674 where: short stacking energy: -225.001 Base-Backbone interact. energy: 0.418 local terms energy: -250.352197 where: bonds (distance) C4'-P energy: -46.608 bonds (distance) P-C4' energy: -51.962 flat angles C4'-P-C4' energy: -56.898 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -70.353 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: 4, replica: 7 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -742.281306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.281306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.652119 (E_RNA) where: Base-Base interactions energy: -514.728 where: short stacking energy: -213.137 Base-Backbone interact. energy: -0.598 local terms energy: -228.326020 where: bonds (distance) C4'-P energy: -43.382 bonds (distance) P-C4' energy: -36.467 flat angles C4'-P-C4' energy: -52.521 flat angles P-C4'-P energy: -29.549 tors. eta vs tors. theta energy: -66.408 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: 5, replica: 1 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -660.943959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.943959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.013151 (E_RNA) where: Base-Base interactions energy: -445.521 where: short stacking energy: -200.682 Base-Backbone interact. energy: -1.128 local terms energy: -216.363623 where: bonds (distance) C4'-P energy: -41.914 bonds (distance) P-C4' energy: -38.015 flat angles C4'-P-C4' energy: -53.243 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -59.424 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: 6, replica: 10 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -636.109736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.109736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.851753 (E_RNA) where: Base-Base interactions energy: -422.234 where: short stacking energy: -183.108 Base-Backbone interact. energy: -0.929 local terms energy: -213.689098 where: bonds (distance) C4'-P energy: -48.051 bonds (distance) P-C4' energy: -34.809 flat angles C4'-P-C4' energy: -45.854 flat angles P-C4'-P energy: -31.782 tors. eta vs tors. theta energy: -53.193 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: 9 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -648.797814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.797814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.828788 (E_RNA) where: Base-Base interactions energy: -435.269 where: short stacking energy: -182.476 Base-Backbone interact. energy: -0.044 local terms energy: -217.515784 where: bonds (distance) C4'-P energy: -45.942 bonds (distance) P-C4' energy: -42.024 flat angles C4'-P-C4' energy: -46.414 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -59.722 Dist. restrs. and SS energy: 4.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -619.634665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.634665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.680805 (E_RNA) where: Base-Base interactions energy: -410.166 where: short stacking energy: -173.186 Base-Backbone interact. energy: -0.380 local terms energy: -212.134363 where: bonds (distance) C4'-P energy: -43.578 bonds (distance) P-C4' energy: -48.438 flat angles C4'-P-C4' energy: -47.865 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -46.465 Dist. restrs. and SS energy: 3.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -582.352824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.352824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.609597 (E_RNA) where: Base-Base interactions energy: -394.701 where: short stacking energy: -164.258 Base-Backbone interact. energy: 1.013 local terms energy: -190.922129 where: bonds (distance) C4'-P energy: -32.307 bonds (distance) P-C4' energy: -37.132 flat angles C4'-P-C4' energy: -40.501 flat angles P-C4'-P energy: -36.184 tors. eta vs tors. theta energy: -44.798 Dist. restrs. and SS energy: 2.257 (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: 6 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -573.004207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.004207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.935250 (E_RNA) where: Base-Base interactions energy: -389.036 where: short stacking energy: -166.502 Base-Backbone interact. energy: 0.229 local terms energy: -185.127950 where: bonds (distance) C4'-P energy: -39.047 bonds (distance) P-C4' energy: -22.972 flat angles C4'-P-C4' energy: -50.876 flat angles P-C4'-P energy: -26.326 tors. eta vs tors. theta energy: -45.906 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: 1, replica: 3 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -843.509301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.509301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.204534 (E_RNA) where: Base-Base interactions energy: -573.422 where: short stacking energy: -236.651 Base-Backbone interact. energy: -1.176 local terms energy: -269.606255 where: bonds (distance) C4'-P energy: -49.181 bonds (distance) P-C4' energy: -57.567 flat angles C4'-P-C4' energy: -52.764 flat angles P-C4'-P energy: -39.192 tors. eta vs tors. theta energy: -70.902 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: 2, replica: 8 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -800.990988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.990988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.644353 (E_RNA) where: Base-Base interactions energy: -538.923 where: short stacking energy: -228.943 Base-Backbone interact. energy: -3.702 local terms energy: -261.019043 where: bonds (distance) C4'-P energy: -48.601 bonds (distance) P-C4' energy: -42.599 flat angles C4'-P-C4' energy: -51.323 flat angles P-C4'-P energy: -40.274 tors. eta vs tors. theta energy: -78.221 Dist. restrs. and SS energy: 2.653 (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: 4 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -805.878036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.878036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.277709 (E_RNA) where: Base-Base interactions energy: -555.432 where: short stacking energy: -233.190 Base-Backbone interact. energy: 0.782 local terms energy: -252.627183 where: bonds (distance) C4'-P energy: -43.905 bonds (distance) P-C4' energy: -47.495 flat angles C4'-P-C4' energy: -48.247 flat angles P-C4'-P energy: -37.464 tors. eta vs tors. theta energy: -75.516 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: 4, replica: 7 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -776.489964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.489964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.736601 (E_RNA) where: Base-Base interactions energy: -531.034 where: short stacking energy: -217.929 Base-Backbone interact. energy: 0.583 local terms energy: -247.285521 where: bonds (distance) C4'-P energy: -37.416 bonds (distance) P-C4' energy: -44.475 flat angles C4'-P-C4' energy: -49.704 flat angles P-C4'-P energy: -40.484 tors. eta vs tors. theta energy: -75.206 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: 5, replica: 1 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -655.275399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.275399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.197831 (E_RNA) where: Base-Base interactions energy: -440.010 where: short stacking energy: -187.455 Base-Backbone interact. energy: -3.266 local terms energy: -213.921723 where: bonds (distance) C4'-P energy: -41.808 bonds (distance) P-C4' energy: -42.785 flat angles C4'-P-C4' energy: -49.782 flat angles P-C4'-P energy: -27.847 tors. eta vs tors. theta energy: -51.698 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: 6, replica: 9 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -651.621082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.621082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.217885 (E_RNA) where: Base-Base interactions energy: -437.105 where: short stacking energy: -184.878 Base-Backbone interact. energy: -1.459 local terms energy: -213.654237 where: bonds (distance) C4'-P energy: -43.474 bonds (distance) P-C4' energy: -50.490 flat angles C4'-P-C4' energy: -47.599 flat angles P-C4'-P energy: -16.696 tors. eta vs tors. theta energy: -55.395 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -628.925242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.925242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.011717 (E_RNA) where: Base-Base interactions energy: -421.246 where: short stacking energy: -174.532 Base-Backbone interact. energy: -0.418 local terms energy: -208.347322 where: bonds (distance) C4'-P energy: -39.866 bonds (distance) P-C4' energy: -45.603 flat angles C4'-P-C4' energy: -42.181 flat angles P-C4'-P energy: -31.289 tors. eta vs tors. theta energy: -49.408 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: 8, replica: 5 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -605.923805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.923805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.557256 (E_RNA) where: Base-Base interactions energy: -407.580 where: short stacking energy: -181.524 Base-Backbone interact. energy: -1.942 local terms energy: -197.034943 where: bonds (distance) C4'-P energy: -41.111 bonds (distance) P-C4' energy: -37.978 flat angles C4'-P-C4' energy: -44.592 flat angles P-C4'-P energy: -27.124 tors. eta vs tors. theta energy: -46.231 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: 9, replica: 2 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -596.155967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.155967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.056437 (E_RNA) where: Base-Base interactions energy: -411.318 where: short stacking energy: -175.969 Base-Backbone interact. energy: -1.282 local terms energy: -185.457010 where: bonds (distance) C4'-P energy: -37.105 bonds (distance) P-C4' energy: -39.000 flat angles C4'-P-C4' energy: -37.805 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -49.994 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: 123 Temperature: 1.350000 Total energy: -577.734176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.734176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.364489 (E_RNA) where: Base-Base interactions energy: -386.357 where: short stacking energy: -178.079 Base-Backbone interact. energy: 2.308 local terms energy: -196.315710 where: bonds (distance) C4'-P energy: -44.042 bonds (distance) P-C4' energy: -40.087 flat angles C4'-P-C4' energy: -39.149 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -48.810 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: 3 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -834.506696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.506696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.213580 (E_RNA) where: Base-Base interactions energy: -583.043 where: short stacking energy: -253.435 Base-Backbone interact. energy: -0.529 local terms energy: -251.641111 where: bonds (distance) C4'-P energy: -48.650 bonds (distance) P-C4' energy: -46.562 flat angles C4'-P-C4' energy: -46.970 flat angles P-C4'-P energy: -37.649 tors. eta vs tors. theta energy: -71.811 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -800.749404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.749404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.364471 (E_RNA) where: Base-Base interactions energy: -554.451 where: short stacking energy: -230.837 Base-Backbone interact. energy: -0.393 local terms energy: -248.521016 where: bonds (distance) C4'-P energy: -47.555 bonds (distance) P-C4' energy: -39.316 flat angles C4'-P-C4' energy: -51.459 flat angles P-C4'-P energy: -33.611 tors. eta vs tors. theta energy: -76.580 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: 7 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -796.634140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.634140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.248437 (E_RNA) where: Base-Base interactions energy: -547.343 where: short stacking energy: -244.644 Base-Backbone interact. energy: -2.439 local terms energy: -247.466274 where: bonds (distance) C4'-P energy: -45.801 bonds (distance) P-C4' energy: -32.403 flat angles C4'-P-C4' energy: -55.321 flat angles P-C4'-P energy: -36.486 tors. eta vs tors. theta energy: -77.454 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -790.821543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.821543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.351559 (E_RNA) where: Base-Base interactions energy: -538.679 where: short stacking energy: -219.586 Base-Backbone interact. energy: -2.515 local terms energy: -250.157717 where: bonds (distance) C4'-P energy: -38.204 bonds (distance) P-C4' energy: -43.887 flat angles C4'-P-C4' energy: -51.621 flat angles P-C4'-P energy: -33.535 tors. eta vs tors. theta energy: -82.910 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: 5, replica: 1 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -691.466873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.466873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.448021 (E_RNA) where: Base-Base interactions energy: -475.154 where: short stacking energy: -204.598 Base-Backbone interact. energy: -1.080 local terms energy: -216.214369 where: bonds (distance) C4'-P energy: -37.439 bonds (distance) P-C4' energy: -40.068 flat angles C4'-P-C4' energy: -49.312 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -64.722 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: 9 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -664.747936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.747936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.637720 (E_RNA) where: Base-Base interactions energy: -455.064 where: short stacking energy: -184.348 Base-Backbone interact. energy: -0.253 local terms energy: -210.320264 where: bonds (distance) C4'-P energy: -37.293 bonds (distance) P-C4' energy: -39.140 flat angles C4'-P-C4' energy: -49.804 flat angles P-C4'-P energy: -29.977 tors. eta vs tors. theta energy: -54.106 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: 7, replica: 5 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -622.387939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.387939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.474128 (E_RNA) where: Base-Base interactions energy: -434.875 where: short stacking energy: -182.583 Base-Backbone interact. energy: -0.018 local terms energy: -188.581220 where: bonds (distance) C4'-P energy: -32.446 bonds (distance) P-C4' energy: -34.918 flat angles C4'-P-C4' energy: -44.993 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -53.931 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: 8, replica: 10 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -612.740270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.740270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.848850 (E_RNA) where: Base-Base interactions energy: -415.431 where: short stacking energy: -175.582 Base-Backbone interact. energy: -0.738 local terms energy: -197.680094 where: bonds (distance) C4'-P energy: -36.767 bonds (distance) P-C4' energy: -31.439 flat angles C4'-P-C4' energy: -46.931 flat angles P-C4'-P energy: -27.159 tors. eta vs tors. theta energy: -55.384 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: 9, replica: 2 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -625.096431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.096431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.872037 (E_RNA) where: Base-Base interactions energy: -427.102 where: short stacking energy: -181.446 Base-Backbone interact. energy: -1.984 local terms energy: -196.785275 where: bonds (distance) C4'-P energy: -34.681 bonds (distance) P-C4' energy: -41.392 flat angles C4'-P-C4' energy: -37.704 flat angles P-C4'-P energy: -28.057 tors. eta vs tors. theta energy: -54.951 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: 10, replica: 6 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -580.361966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.361966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.650023 (E_RNA) where: Base-Base interactions energy: -390.646 where: short stacking energy: -164.970 Base-Backbone interact. energy: -1.480 local terms energy: -190.523862 where: bonds (distance) C4'-P energy: -29.245 bonds (distance) P-C4' energy: -39.929 flat angles C4'-P-C4' energy: -47.771 flat angles P-C4'-P energy: -32.167 tors. eta vs tors. theta energy: -41.412 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: 1, replica: 3 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -840.954874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.954874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.138412 (E_RNA) where: Base-Base interactions energy: -593.516 where: short stacking energy: -236.763 Base-Backbone interact. energy: -0.328 local terms energy: -248.294637 where: bonds (distance) C4'-P energy: -47.489 bonds (distance) P-C4' energy: -50.398 flat angles C4'-P-C4' energy: -50.959 flat angles P-C4'-P energy: -32.996 tors. eta vs tors. theta energy: -66.452 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: 2, replica: 8 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -814.546033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.546033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.879339 (E_RNA) where: Base-Base interactions energy: -551.956 where: short stacking energy: -233.716 Base-Backbone interact. energy: -0.796 local terms energy: -265.127931 where: bonds (distance) C4'-P energy: -53.819 bonds (distance) P-C4' energy: -45.761 flat angles C4'-P-C4' energy: -52.264 flat angles P-C4'-P energy: -35.957 tors. eta vs tors. theta energy: -77.327 Dist. restrs. and SS energy: 3.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -775.149506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.149506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.913644 (E_RNA) where: Base-Base interactions energy: -525.819 where: short stacking energy: -223.600 Base-Backbone interact. energy: -1.679 local terms energy: -250.415392 where: bonds (distance) C4'-P energy: -47.865 bonds (distance) P-C4' energy: -43.191 flat angles C4'-P-C4' energy: -48.822 flat angles P-C4'-P energy: -36.742 tors. eta vs tors. theta energy: -73.794 Dist. restrs. and SS energy: 2.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -777.554694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.554694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.921843 (E_RNA) where: Base-Base interactions energy: -537.703 where: short stacking energy: -239.275 Base-Backbone interact. energy: 0.009 local terms energy: -242.227521 where: bonds (distance) C4'-P energy: -41.304 bonds (distance) P-C4' energy: -42.180 flat angles C4'-P-C4' energy: -50.865 flat angles P-C4'-P energy: -31.980 tors. eta vs tors. theta energy: -75.898 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: 5, replica: 1 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -681.923903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.923903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.615757 (E_RNA) where: Base-Base interactions energy: -450.495 where: short stacking energy: -187.106 Base-Backbone interact. energy: -0.483 local terms energy: -232.637480 where: bonds (distance) C4'-P energy: -45.656 bonds (distance) P-C4' energy: -35.948 flat angles C4'-P-C4' energy: -53.333 flat angles P-C4'-P energy: -39.222 tors. eta vs tors. theta energy: -58.477 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: 6, replica: 5 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -646.524093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.524093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.001814 (E_RNA) where: Base-Base interactions energy: -437.533 where: short stacking energy: -193.121 Base-Backbone interact. energy: -1.659 local terms energy: -207.810432 where: bonds (distance) C4'-P energy: -31.229 bonds (distance) P-C4' energy: -45.397 flat angles C4'-P-C4' energy: -47.933 flat angles P-C4'-P energy: -26.108 tors. eta vs tors. theta energy: -57.144 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: 7, replica: 9 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -616.852230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.852230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.410993 (E_RNA) where: Base-Base interactions energy: -408.279 where: short stacking energy: -176.561 Base-Backbone interact. energy: -0.678 local terms energy: -208.453267 where: bonds (distance) C4'-P energy: -34.311 bonds (distance) P-C4' energy: -46.651 flat angles C4'-P-C4' energy: -46.076 flat angles P-C4'-P energy: -27.084 tors. eta vs tors. theta energy: -54.331 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -610.576073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.576073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.422907 (E_RNA) where: Base-Base interactions energy: -400.659 where: short stacking energy: -161.879 Base-Backbone interact. energy: -0.678 local terms energy: -210.085357 where: bonds (distance) C4'-P energy: -41.053 bonds (distance) P-C4' energy: -44.897 flat angles C4'-P-C4' energy: -47.220 flat angles P-C4'-P energy: -26.703 tors. eta vs tors. theta energy: -50.213 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: 9, replica: 2 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -601.895456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.895456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.593561 (E_RNA) where: Base-Base interactions energy: -397.748 where: short stacking energy: -186.860 Base-Backbone interact. energy: -0.830 local terms energy: -205.015470 where: bonds (distance) C4'-P energy: -33.486 bonds (distance) P-C4' energy: -40.191 flat angles C4'-P-C4' energy: -52.117 flat angles P-C4'-P energy: -27.015 tors. eta vs tors. theta energy: -52.207 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: 10, replica: 6 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -591.085042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.085042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.121792 (E_RNA) where: Base-Base interactions energy: -404.868 where: short stacking energy: -169.813 Base-Backbone interact. energy: -0.343 local terms energy: -186.910991 where: bonds (distance) C4'-P energy: -29.691 bonds (distance) P-C4' energy: -36.866 flat angles C4'-P-C4' energy: -44.823 flat angles P-C4'-P energy: -27.450 tors. eta vs tors. theta energy: -48.080 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: 8 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -808.990278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.990278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.610601 (E_RNA) where: Base-Base interactions energy: -558.651 where: short stacking energy: -238.879 Base-Backbone interact. energy: -0.656 local terms energy: -252.303508 where: bonds (distance) C4'-P energy: -43.267 bonds (distance) P-C4' energy: -49.891 flat angles C4'-P-C4' energy: -51.833 flat angles P-C4'-P energy: -35.681 tors. eta vs tors. theta energy: -71.631 Dist. restrs. and SS energy: 2.620 (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: 3 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -828.834059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.834059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.206360 (E_RNA) where: Base-Base interactions energy: -575.712 where: short stacking energy: -245.145 Base-Backbone interact. energy: -0.150 local terms energy: -254.343595 where: bonds (distance) C4'-P energy: -41.343 bonds (distance) P-C4' energy: -47.081 flat angles C4'-P-C4' energy: -53.400 flat angles P-C4'-P energy: -32.729 tors. eta vs tors. theta energy: -79.790 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: 4 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -795.300368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.300368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.491192 (E_RNA) where: Base-Base interactions energy: -539.672 where: short stacking energy: -219.797 Base-Backbone interact. energy: -0.551 local terms energy: -256.268651 where: bonds (distance) C4'-P energy: -47.256 bonds (distance) P-C4' energy: -48.500 flat angles C4'-P-C4' energy: -50.014 flat angles P-C4'-P energy: -38.732 tors. eta vs tors. theta energy: -71.767 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: 4, replica: 7 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -775.613657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.613657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.023353 (E_RNA) where: Base-Base interactions energy: -545.753 where: short stacking energy: -231.987 Base-Backbone interact. energy: 0.522 local terms energy: -230.793148 where: bonds (distance) C4'-P energy: -32.188 bonds (distance) P-C4' energy: -48.319 flat angles C4'-P-C4' energy: -49.767 flat angles P-C4'-P energy: -28.793 tors. eta vs tors. theta energy: -71.726 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -698.287443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.287443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.967866 (E_RNA) where: Base-Base interactions energy: -468.106 where: short stacking energy: -204.283 Base-Backbone interact. energy: -0.581 local terms energy: -230.280915 where: bonds (distance) C4'-P energy: -42.690 bonds (distance) P-C4' energy: -42.798 flat angles C4'-P-C4' energy: -45.920 flat angles P-C4'-P energy: -34.614 tors. eta vs tors. theta energy: -64.259 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: 5 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -658.461442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.461442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.533780 (E_RNA) where: Base-Base interactions energy: -449.206 where: short stacking energy: -194.027 Base-Backbone interact. energy: -2.173 local terms energy: -209.154641 where: bonds (distance) C4'-P energy: -39.906 bonds (distance) P-C4' energy: -47.297 flat angles C4'-P-C4' energy: -47.752 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -52.711 Dist. restrs. and SS energy: 2.072 (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: 126 Temperature: 1.200000 Total energy: -624.349050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.349050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.037787 (E_RNA) where: Base-Base interactions energy: -422.539 where: short stacking energy: -170.092 Base-Backbone interact. energy: 0.314 local terms energy: -203.812582 where: bonds (distance) C4'-P energy: -38.752 bonds (distance) P-C4' energy: -54.280 flat angles C4'-P-C4' energy: -34.266 flat angles P-C4'-P energy: -25.907 tors. eta vs tors. theta energy: -50.608 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: 8, replica: 9 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -609.340278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.340278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.875198 (E_RNA) where: Base-Base interactions energy: -410.315 where: short stacking energy: -171.698 Base-Backbone interact. energy: -0.368 local terms energy: -200.192258 where: bonds (distance) C4'-P energy: -36.513 bonds (distance) P-C4' energy: -39.668 flat angles C4'-P-C4' energy: -43.826 flat angles P-C4'-P energy: -32.978 tors. eta vs tors. theta energy: -47.208 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: 9, replica: 6 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -582.478949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.478949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.996798 (E_RNA) where: Base-Base interactions energy: -385.639 where: short stacking energy: -165.800 Base-Backbone interact. energy: -0.906 local terms energy: -198.451926 where: bonds (distance) C4'-P energy: -35.881 bonds (distance) P-C4' energy: -38.374 flat angles C4'-P-C4' energy: -45.728 flat angles P-C4'-P energy: -33.458 tors. eta vs tors. theta energy: -45.011 Dist. restrs. and SS energy: 2.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -589.963130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.963130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.229870 (E_RNA) where: Base-Base interactions energy: -390.672 where: short stacking energy: -175.236 Base-Backbone interact. energy: -0.190 local terms energy: -201.367365 where: bonds (distance) C4'-P energy: -34.515 bonds (distance) P-C4' energy: -40.110 flat angles C4'-P-C4' energy: -43.786 flat angles P-C4'-P energy: -34.277 tors. eta vs tors. theta energy: -48.679 Dist. restrs. and SS energy: 2.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -816.987975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.987975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.012115 (E_RNA) where: Base-Base interactions energy: -554.367 where: short stacking energy: -243.354 Base-Backbone interact. energy: -2.064 local terms energy: -262.580243 where: bonds (distance) C4'-P energy: -51.598 bonds (distance) P-C4' energy: -47.597 flat angles C4'-P-C4' energy: -49.086 flat angles P-C4'-P energy: -39.330 tors. eta vs tors. theta energy: -74.970 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: 2, replica: 4 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -805.793497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.793497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.768933 (E_RNA) where: Base-Base interactions energy: -551.993 where: short stacking energy: -241.501 Base-Backbone interact. energy: -0.530 local terms energy: -254.246425 where: bonds (distance) C4'-P energy: -43.774 bonds (distance) P-C4' energy: -52.348 flat angles C4'-P-C4' energy: -51.089 flat angles P-C4'-P energy: -31.656 tors. eta vs tors. theta energy: -75.379 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: 3, replica: 3 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -816.853324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.853324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.012109 (E_RNA) where: Base-Base interactions energy: -557.464 where: short stacking energy: -245.964 Base-Backbone interact. energy: -2.035 local terms energy: -258.512557 where: bonds (distance) C4'-P energy: -42.202 bonds (distance) P-C4' energy: -50.339 flat angles C4'-P-C4' energy: -54.475 flat angles P-C4'-P energy: -33.297 tors. eta vs tors. theta energy: -78.199 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: 4, replica: 7 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -763.198391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.198391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.213016 (E_RNA) where: Base-Base interactions energy: -509.123 where: short stacking energy: -220.194 Base-Backbone interact. energy: -0.710 local terms energy: -254.379233 where: bonds (distance) C4'-P energy: -46.165 bonds (distance) P-C4' energy: -46.625 flat angles C4'-P-C4' energy: -54.144 flat angles P-C4'-P energy: -36.729 tors. eta vs tors. theta energy: -70.715 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -684.652955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.652955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.220919 (E_RNA) where: Base-Base interactions energy: -458.124 where: short stacking energy: -191.002 Base-Backbone interact. energy: -0.882 local terms energy: -226.215343 where: bonds (distance) C4'-P energy: -44.501 bonds (distance) P-C4' energy: -38.252 flat angles C4'-P-C4' energy: -50.748 flat angles P-C4'-P energy: -36.091 tors. eta vs tors. theta energy: -56.623 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: 6, replica: 5 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -640.238928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.238928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.828880 (E_RNA) where: Base-Base interactions energy: -421.605 where: short stacking energy: -184.269 Base-Backbone interact. energy: -1.073 local terms energy: -220.151216 where: bonds (distance) C4'-P energy: -36.881 bonds (distance) P-C4' energy: -46.756 flat angles C4'-P-C4' energy: -50.386 flat angles P-C4'-P energy: -31.802 tors. eta vs tors. theta energy: -54.326 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: 7, replica: 10 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -629.313686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.313686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.862539 (E_RNA) where: Base-Base interactions energy: -419.689 where: short stacking energy: -181.198 Base-Backbone interact. energy: -1.064 local terms energy: -210.109828 where: bonds (distance) C4'-P energy: -36.668 bonds (distance) P-C4' energy: -43.826 flat angles C4'-P-C4' energy: -43.079 flat angles P-C4'-P energy: -29.642 tors. eta vs tors. theta energy: -56.895 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: 8, replica: 6 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -622.202374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.202374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.192756 (E_RNA) where: Base-Base interactions energy: -412.048 where: short stacking energy: -186.768 Base-Backbone interact. energy: -0.162 local terms energy: -211.982460 where: bonds (distance) C4'-P energy: -43.395 bonds (distance) P-C4' energy: -35.420 flat angles C4'-P-C4' energy: -41.177 flat angles P-C4'-P energy: -34.843 tors. eta vs tors. theta energy: -57.148 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: 9, replica: 9 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -582.693114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.693114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.953020 (E_RNA) where: Base-Base interactions energy: -396.480 where: short stacking energy: -172.429 Base-Backbone interact. energy: -0.743 local terms energy: -186.729770 where: bonds (distance) C4'-P energy: -28.253 bonds (distance) P-C4' energy: -43.417 flat angles C4'-P-C4' energy: -35.907 flat angles P-C4'-P energy: -27.900 tors. eta vs tors. theta energy: -51.253 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: 10, replica: 2 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -588.900154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.900154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.304254 (E_RNA) where: Base-Base interactions energy: -411.385 where: short stacking energy: -173.146 Base-Backbone interact. energy: 0.364 local terms energy: -180.283103 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -44.387 flat angles C4'-P-C4' energy: -39.259 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -47.705 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: 1, replica: 4 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -815.391629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.391629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.379206 (E_RNA) where: Base-Base interactions energy: -560.466 where: short stacking energy: -247.145 Base-Backbone interact. energy: -1.047 local terms energy: -255.866539 where: bonds (distance) C4'-P energy: -50.995 bonds (distance) P-C4' energy: -44.427 flat angles C4'-P-C4' energy: -53.405 flat angles P-C4'-P energy: -30.236 tors. eta vs tors. theta energy: -76.803 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: 2, replica: 8 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -800.935635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.935635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.755746 (E_RNA) where: Base-Base interactions energy: -542.295 where: short stacking energy: -228.672 Base-Backbone interact. energy: -1.009 local terms energy: -259.452050 where: bonds (distance) C4'-P energy: -46.855 bonds (distance) P-C4' energy: -45.016 flat angles C4'-P-C4' energy: -52.548 flat angles P-C4'-P energy: -43.392 tors. eta vs tors. theta energy: -71.642 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: 3, replica: 3 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -799.889743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.889743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.013667 (E_RNA) where: Base-Base interactions energy: -557.250 where: short stacking energy: -239.819 Base-Backbone interact. energy: -0.250 local terms energy: -244.513295 where: bonds (distance) C4'-P energy: -44.800 bonds (distance) P-C4' energy: -41.403 flat angles C4'-P-C4' energy: -52.476 flat angles P-C4'-P energy: -31.881 tors. eta vs tors. theta energy: -73.954 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: 128 Temperature: 1.050000 Total energy: -758.587809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.587809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.544356 (E_RNA) where: Base-Base interactions energy: -527.881 where: short stacking energy: -223.321 Base-Backbone interact. energy: -1.659 local terms energy: -230.004433 where: bonds (distance) C4'-P energy: -48.417 bonds (distance) P-C4' energy: -44.511 flat angles C4'-P-C4' energy: -43.920 flat angles P-C4'-P energy: -26.660 tors. eta vs tors. theta energy: -66.497 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: 5, replica: 1 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -667.682923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.682923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.896256 (E_RNA) where: Base-Base interactions energy: -450.887 where: short stacking energy: -191.463 Base-Backbone interact. energy: 0.582 local terms energy: -219.591516 where: bonds (distance) C4'-P energy: -42.254 bonds (distance) P-C4' energy: -37.685 flat angles C4'-P-C4' energy: -47.166 flat angles P-C4'-P energy: -35.974 tors. eta vs tors. theta energy: -56.514 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: 5 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -662.950471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.950471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.320444 (E_RNA) where: Base-Base interactions energy: -428.683 where: short stacking energy: -185.217 Base-Backbone interact. energy: 0.421 local terms energy: -235.057979 where: bonds (distance) C4'-P energy: -42.844 bonds (distance) P-C4' energy: -47.186 flat angles C4'-P-C4' energy: -48.478 flat angles P-C4'-P energy: -34.195 tors. eta vs tors. theta energy: -62.356 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -615.004618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.004618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.518486 (E_RNA) where: Base-Base interactions energy: -425.497 where: short stacking energy: -193.738 Base-Backbone interact. energy: -0.872 local terms energy: -190.149216 where: bonds (distance) C4'-P energy: -31.612 bonds (distance) P-C4' energy: -33.901 flat angles C4'-P-C4' energy: -46.008 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -54.984 Dist. restrs. and SS energy: 1.514 (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: 10 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -610.036964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.036964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.891434 (E_RNA) where: Base-Base interactions energy: -409.128 where: short stacking energy: -174.527 Base-Backbone interact. energy: -0.322 local terms energy: -202.441576 where: bonds (distance) C4'-P energy: -35.315 bonds (distance) P-C4' energy: -41.232 flat angles C4'-P-C4' energy: -48.485 flat angles P-C4'-P energy: -32.942 tors. eta vs tors. theta energy: -44.468 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: 9, replica: 9 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -597.501417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.501417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.951648 (E_RNA) where: Base-Base interactions energy: -418.947 where: short stacking energy: -195.114 Base-Backbone interact. energy: 1.111 local terms energy: -181.115577 where: bonds (distance) C4'-P energy: -30.626 bonds (distance) P-C4' energy: -38.131 flat angles C4'-P-C4' energy: -40.270 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -50.300 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: 10, replica: 2 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -563.407215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.407215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.203424 (E_RNA) where: Base-Base interactions energy: -385.911 where: short stacking energy: -160.095 Base-Backbone interact. energy: 1.270 local terms energy: -180.562667 where: bonds (distance) C4'-P energy: -33.815 bonds (distance) P-C4' energy: -40.098 flat angles C4'-P-C4' energy: -48.442 flat angles P-C4'-P energy: -25.136 tors. eta vs tors. theta energy: -33.071 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: 1, replica: 4 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -835.874571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.874571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.984642 (E_RNA) where: Base-Base interactions energy: -558.357 where: short stacking energy: -253.390 Base-Backbone interact. energy: -0.969 local terms energy: -277.658992 where: bonds (distance) C4'-P energy: -48.444 bonds (distance) P-C4' energy: -53.261 flat angles C4'-P-C4' energy: -57.125 flat angles P-C4'-P energy: -38.675 tors. eta vs tors. theta energy: -80.155 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: 2, replica: 3 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -826.642029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.642029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.889918 (E_RNA) where: Base-Base interactions energy: -571.908 where: short stacking energy: -247.910 Base-Backbone interact. energy: -0.287 local terms energy: -256.695199 where: bonds (distance) C4'-P energy: -44.183 bonds (distance) P-C4' energy: -47.340 flat angles C4'-P-C4' energy: -47.278 flat angles P-C4'-P energy: -39.790 tors. eta vs tors. theta energy: -78.105 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: 3, replica: 8 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -792.000683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.000683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.103743 (E_RNA) where: Base-Base interactions energy: -558.253 where: short stacking energy: -218.548 Base-Backbone interact. energy: -1.227 local terms energy: -233.623431 where: bonds (distance) C4'-P energy: -40.120 bonds (distance) P-C4' energy: -44.642 flat angles C4'-P-C4' energy: -49.546 flat angles P-C4'-P energy: -29.149 tors. eta vs tors. theta energy: -70.166 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: 4, replica: 7 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -758.250718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.250718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.086561 (E_RNA) where: Base-Base interactions energy: -514.543 where: short stacking energy: -216.312 Base-Backbone interact. energy: -1.643 local terms energy: -243.900367 where: bonds (distance) C4'-P energy: -42.135 bonds (distance) P-C4' energy: -50.220 flat angles C4'-P-C4' energy: -53.488 flat angles P-C4'-P energy: -26.388 tors. eta vs tors. theta energy: -71.669 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: 5, replica: 1 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -661.381256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.381256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.251602 (E_RNA) where: Base-Base interactions energy: -431.115 where: short stacking energy: -185.361 Base-Backbone interact. energy: -0.601 local terms energy: -230.535679 where: bonds (distance) C4'-P energy: -48.059 bonds (distance) P-C4' energy: -51.344 flat angles C4'-P-C4' energy: -44.300 flat angles P-C4'-P energy: -28.625 tors. eta vs tors. theta energy: -58.207 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -645.262081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.262081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.605265 (E_RNA) where: Base-Base interactions energy: -428.701 where: short stacking energy: -193.675 Base-Backbone interact. energy: 1.015 local terms energy: -219.919626 where: bonds (distance) C4'-P energy: -37.415 bonds (distance) P-C4' energy: -48.178 flat angles C4'-P-C4' energy: -44.995 flat angles P-C4'-P energy: -32.457 tors. eta vs tors. theta energy: -56.875 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: 7, replica: 5 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -628.726790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.726790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.784244 (E_RNA) where: Base-Base interactions energy: -433.411 where: short stacking energy: -194.712 Base-Backbone interact. energy: -0.286 local terms energy: -196.087271 where: bonds (distance) C4'-P energy: -36.512 bonds (distance) P-C4' energy: -44.002 flat angles C4'-P-C4' energy: -47.077 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -50.984 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: 8, replica: 9 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -567.354537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.354537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.738580 (E_RNA) where: Base-Base interactions energy: -387.477 where: short stacking energy: -156.755 Base-Backbone interact. energy: -0.546 local terms energy: -179.715176 where: bonds (distance) C4'-P energy: -33.983 bonds (distance) P-C4' energy: -35.788 flat angles C4'-P-C4' energy: -48.790 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -35.368 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -574.244178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.244178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.360759 (E_RNA) where: Base-Base interactions energy: -392.097 where: short stacking energy: -155.299 Base-Backbone interact. energy: -2.540 local terms energy: -180.723682 where: bonds (distance) C4'-P energy: -34.298 bonds (distance) P-C4' energy: -34.180 flat angles C4'-P-C4' energy: -44.348 flat angles P-C4'-P energy: -27.759 tors. eta vs tors. theta energy: -40.138 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: 2 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -569.259413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.259413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.642225 (E_RNA) where: Base-Base interactions energy: -389.618 where: short stacking energy: -170.757 Base-Backbone interact. energy: -0.496 local terms energy: -181.527977 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -38.509 flat angles C4'-P-C4' energy: -41.320 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -50.726 Dist. restrs. and SS energy: 2.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -838.227278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.227278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.535748 (E_RNA) where: Base-Base interactions energy: -568.525 where: short stacking energy: -246.541 Base-Backbone interact. energy: -0.359 local terms energy: -270.652309 where: bonds (distance) C4'-P energy: -52.821 bonds (distance) P-C4' energy: -52.058 flat angles C4'-P-C4' energy: -58.878 flat angles P-C4'-P energy: -29.680 tors. eta vs tors. theta energy: -77.216 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -811.436564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.436564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.091457 (E_RNA) where: Base-Base interactions energy: -551.648 where: short stacking energy: -237.360 Base-Backbone interact. energy: -0.102 local terms energy: -261.341366 where: bonds (distance) C4'-P energy: -54.409 bonds (distance) P-C4' energy: -46.802 flat angles C4'-P-C4' energy: -47.980 flat angles P-C4'-P energy: -36.242 tors. eta vs tors. theta energy: -75.908 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: 3, replica: 7 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -778.397575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.397575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.405472 (E_RNA) where: Base-Base interactions energy: -537.774 where: short stacking energy: -215.615 Base-Backbone interact. energy: -0.695 local terms energy: -240.936192 where: bonds (distance) C4'-P energy: -39.166 bonds (distance) P-C4' energy: -44.901 flat angles C4'-P-C4' energy: -49.819 flat angles P-C4'-P energy: -36.412 tors. eta vs tors. theta energy: -70.638 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: 4, replica: 8 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -767.914369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.914369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.106653 (E_RNA) where: Base-Base interactions energy: -520.293 where: short stacking energy: -228.760 Base-Backbone interact. energy: -0.741 local terms energy: -249.072224 where: bonds (distance) C4'-P energy: -39.355 bonds (distance) P-C4' energy: -43.157 flat angles C4'-P-C4' energy: -56.955 flat angles P-C4'-P energy: -34.950 tors. eta vs tors. theta energy: -74.656 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: 5, replica: 6 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -650.877197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.877197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.321559 (E_RNA) where: Base-Base interactions energy: -439.193 where: short stacking energy: -188.261 Base-Backbone interact. energy: -1.504 local terms energy: -211.625132 where: bonds (distance) C4'-P energy: -31.308 bonds (distance) P-C4' energy: -44.994 flat angles C4'-P-C4' energy: -46.472 flat angles P-C4'-P energy: -31.589 tors. eta vs tors. theta energy: -57.262 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: 6, replica: 1 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -662.041435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.041435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.995680 (E_RNA) where: Base-Base interactions energy: -425.001 where: short stacking energy: -203.627 Base-Backbone interact. energy: -1.046 local terms energy: -236.948117 where: bonds (distance) C4'-P energy: -50.472 bonds (distance) P-C4' energy: -55.113 flat angles C4'-P-C4' energy: -42.916 flat angles P-C4'-P energy: -26.304 tors. eta vs tors. theta energy: -62.143 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: 7, replica: 5 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -620.270895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.270895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.161347 (E_RNA) where: Base-Base interactions energy: -414.895 where: short stacking energy: -173.338 Base-Backbone interact. energy: 0.170 local terms energy: -207.436089 where: bonds (distance) C4'-P energy: -35.625 bonds (distance) P-C4' energy: -42.268 flat angles C4'-P-C4' energy: -50.754 flat angles P-C4'-P energy: -33.732 tors. eta vs tors. theta energy: -45.058 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: 8, replica: 9 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -608.963589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.963589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.970457 (E_RNA) where: Base-Base interactions energy: -403.931 where: short stacking energy: -180.748 Base-Backbone interact. energy: -0.376 local terms energy: -206.664227 where: bonds (distance) C4'-P energy: -39.435 bonds (distance) P-C4' energy: -40.419 flat angles C4'-P-C4' energy: -39.253 flat angles P-C4'-P energy: -28.942 tors. eta vs tors. theta energy: -58.614 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: 9, replica: 2 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -575.943979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.943979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.659728 (E_RNA) where: Base-Base interactions energy: -390.291 where: short stacking energy: -148.474 Base-Backbone interact. energy: -1.763 local terms energy: -184.606310 where: bonds (distance) C4'-P energy: -37.522 bonds (distance) P-C4' energy: -31.920 flat angles C4'-P-C4' energy: -45.771 flat angles P-C4'-P energy: -24.666 tors. eta vs tors. theta energy: -44.727 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: 10, replica: 10 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -572.672540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.672540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.942055 (E_RNA) where: Base-Base interactions energy: -371.739 where: short stacking energy: -160.494 Base-Backbone interact. energy: 3.462 local terms energy: -205.665082 where: bonds (distance) C4'-P energy: -44.912 bonds (distance) P-C4' energy: -47.712 flat angles C4'-P-C4' energy: -40.466 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -49.357 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: 3 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -842.637844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.637844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.543116 (E_RNA) where: Base-Base interactions energy: -587.935 where: short stacking energy: -237.672 Base-Backbone interact. energy: 1.246 local terms energy: -256.854979 where: bonds (distance) C4'-P energy: -42.448 bonds (distance) P-C4' energy: -49.460 flat angles C4'-P-C4' energy: -46.902 flat angles P-C4'-P energy: -37.097 tors. eta vs tors. theta energy: -80.948 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: 2, replica: 4 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -813.698969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.698969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.049181 (E_RNA) where: Base-Base interactions energy: -573.529 where: short stacking energy: -250.032 Base-Backbone interact. energy: -1.465 local terms energy: -241.054789 where: bonds (distance) C4'-P energy: -44.038 bonds (distance) P-C4' energy: -44.017 flat angles C4'-P-C4' energy: -44.653 flat angles P-C4'-P energy: -34.799 tors. eta vs tors. theta energy: -73.547 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: 3, replica: 7 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -777.882867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.882867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.281267 (E_RNA) where: Base-Base interactions energy: -537.428 where: short stacking energy: -243.238 Base-Backbone interact. energy: -0.799 local terms energy: -243.054299 where: bonds (distance) C4'-P energy: -40.058 bonds (distance) P-C4' energy: -40.480 flat angles C4'-P-C4' energy: -55.044 flat angles P-C4'-P energy: -30.720 tors. eta vs tors. theta energy: -76.753 Dist. restrs. and SS energy: 3.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -772.754967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.754967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.460002 (E_RNA) where: Base-Base interactions energy: -521.611 where: short stacking energy: -214.046 Base-Backbone interact. energy: -0.319 local terms energy: -252.529545 where: bonds (distance) C4'-P energy: -51.714 bonds (distance) P-C4' energy: -46.054 flat angles C4'-P-C4' energy: -56.144 flat angles P-C4'-P energy: -30.937 tors. eta vs tors. theta energy: -67.680 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: 131 Temperature: 1.100000 Total energy: -659.713761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.713761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.252805 (E_RNA) where: Base-Base interactions energy: -435.857 where: short stacking energy: -204.670 Base-Backbone interact. energy: -0.687 local terms energy: -223.709166 where: bonds (distance) C4'-P energy: -46.359 bonds (distance) P-C4' energy: -49.986 flat angles C4'-P-C4' energy: -40.078 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -62.993 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -649.237355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.237355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.462279 (E_RNA) where: Base-Base interactions energy: -425.650 where: short stacking energy: -183.591 Base-Backbone interact. energy: -0.470 local terms energy: -223.342131 where: bonds (distance) C4'-P energy: -39.710 bonds (distance) P-C4' energy: -41.445 flat angles C4'-P-C4' energy: -57.780 flat angles P-C4'-P energy: -28.452 tors. eta vs tors. theta energy: -55.956 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -604.087400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.087400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.934477 (E_RNA) where: Base-Base interactions energy: -415.263 where: short stacking energy: -175.286 Base-Backbone interact. energy: -0.651 local terms energy: -189.020606 where: bonds (distance) C4'-P energy: -33.625 bonds (distance) P-C4' energy: -35.087 flat angles C4'-P-C4' energy: -43.786 flat angles P-C4'-P energy: -27.787 tors. eta vs tors. theta energy: -48.735 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: 2 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -597.825962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.825962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.294566 (E_RNA) where: Base-Base interactions energy: -379.486 where: short stacking energy: -152.364 Base-Backbone interact. energy: -0.534 local terms energy: -218.274453 where: bonds (distance) C4'-P energy: -46.658 bonds (distance) P-C4' energy: -33.998 flat angles C4'-P-C4' energy: -51.007 flat angles P-C4'-P energy: -29.226 tors. eta vs tors. theta energy: -57.385 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: 9, replica: 9 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -589.148334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.148334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.623933 (E_RNA) where: Base-Base interactions energy: -388.991 where: short stacking energy: -177.268 Base-Backbone interact. energy: 1.846 local terms energy: -203.478409 where: bonds (distance) C4'-P energy: -34.298 bonds (distance) P-C4' energy: -45.933 flat angles C4'-P-C4' energy: -45.675 flat angles P-C4'-P energy: -31.912 tors. eta vs tors. theta energy: -45.660 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: 10, replica: 10 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -542.165843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.165843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.210445 (E_RNA) where: Base-Base interactions energy: -365.104 where: short stacking energy: -148.488 Base-Backbone interact. energy: -0.131 local terms energy: -177.975329 where: bonds (distance) C4'-P energy: -43.970 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -35.651 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -45.904 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: 1, replica: 3 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -848.719226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.719226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.419747 (E_RNA) where: Base-Base interactions energy: -573.472 where: short stacking energy: -245.983 Base-Backbone interact. energy: 1.542 local terms energy: -278.488942 where: bonds (distance) C4'-P energy: -51.121 bonds (distance) P-C4' energy: -52.713 flat angles C4'-P-C4' energy: -56.869 flat angles P-C4'-P energy: -34.086 tors. eta vs tors. theta energy: -83.700 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -803.579365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.579365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.385342 (E_RNA) where: Base-Base interactions energy: -558.879 where: short stacking energy: -235.700 Base-Backbone interact. energy: 0.287 local terms energy: -245.792665 where: bonds (distance) C4'-P energy: -43.566 bonds (distance) P-C4' energy: -45.142 flat angles C4'-P-C4' energy: -50.551 flat angles P-C4'-P energy: -36.276 tors. eta vs tors. theta energy: -70.257 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -769.415615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.415615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.885450 (E_RNA) where: Base-Base interactions energy: -524.976 where: short stacking energy: -220.635 Base-Backbone interact. energy: -0.521 local terms energy: -245.388638 where: bonds (distance) C4'-P energy: -40.324 bonds (distance) P-C4' energy: -49.038 flat angles C4'-P-C4' energy: -51.906 flat angles P-C4'-P energy: -35.849 tors. eta vs tors. theta energy: -68.272 Dist. restrs. and SS energy: 1.470 (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: 132 Temperature: 1.050000 Total energy: -765.857389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.857389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.271626 (E_RNA) where: Base-Base interactions energy: -520.536 where: short stacking energy: -227.072 Base-Backbone interact. energy: -0.688 local terms energy: -247.046924 where: bonds (distance) C4'-P energy: -43.377 bonds (distance) P-C4' energy: -46.625 flat angles C4'-P-C4' energy: -49.825 flat angles P-C4'-P energy: -36.351 tors. eta vs tors. theta energy: -70.869 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: 5, replica: 6 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -685.495264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.495264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.547542 (E_RNA) where: Base-Base interactions energy: -457.747 where: short stacking energy: -205.454 Base-Backbone interact. energy: -0.336 local terms energy: -229.463983 where: bonds (distance) C4'-P energy: -50.037 bonds (distance) P-C4' energy: -49.246 flat angles C4'-P-C4' energy: -44.799 flat angles P-C4'-P energy: -31.763 tors. eta vs tors. theta energy: -53.619 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: 1 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -642.645758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.645758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.854926 (E_RNA) where: Base-Base interactions energy: -428.006 where: short stacking energy: -192.085 Base-Backbone interact. energy: -0.326 local terms energy: -215.522513 where: bonds (distance) C4'-P energy: -40.355 bonds (distance) P-C4' energy: -33.177 flat angles C4'-P-C4' energy: -40.378 flat angles P-C4'-P energy: -36.729 tors. eta vs tors. theta energy: -64.883 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: 5 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -625.800800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.800800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.828448 (E_RNA) where: Base-Base interactions energy: -414.465 where: short stacking energy: -173.952 Base-Backbone interact. energy: -0.525 local terms energy: -211.839126 where: bonds (distance) C4'-P energy: -30.433 bonds (distance) P-C4' energy: -49.131 flat angles C4'-P-C4' energy: -47.850 flat angles P-C4'-P energy: -30.550 tors. eta vs tors. theta energy: -53.875 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -587.037204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.037204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.536908 (E_RNA) where: Base-Base interactions energy: -385.797 where: short stacking energy: -170.612 Base-Backbone interact. energy: 3.983 local terms energy: -206.723370 where: bonds (distance) C4'-P energy: -40.222 bonds (distance) P-C4' energy: -41.879 flat angles C4'-P-C4' energy: -39.503 flat angles P-C4'-P energy: -34.334 tors. eta vs tors. theta energy: -50.785 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: 9, replica: 10 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -580.815929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.815929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.799823 (E_RNA) where: Base-Base interactions energy: -383.513 where: short stacking energy: -153.061 Base-Backbone interact. energy: -1.286 local terms energy: -200.000153 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -40.848 flat angles C4'-P-C4' energy: -43.042 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -51.201 Dist. restrs. and SS energy: 3.984 (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: 9 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -571.568941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.568941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.445217 (E_RNA) where: Base-Base interactions energy: -374.967 where: short stacking energy: -154.733 Base-Backbone interact. energy: -0.883 local terms energy: -197.594371 where: bonds (distance) C4'-P energy: -44.940 bonds (distance) P-C4' energy: -38.328 flat angles C4'-P-C4' energy: -39.063 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: -49.678 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: 3 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -839.540425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.540425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.514907 (E_RNA) where: Base-Base interactions energy: -586.691 where: short stacking energy: -254.701 Base-Backbone interact. energy: -1.472 local terms energy: -254.352123 where: bonds (distance) C4'-P energy: -49.326 bonds (distance) P-C4' energy: -46.608 flat angles C4'-P-C4' energy: -50.284 flat angles P-C4'-P energy: -28.432 tors. eta vs tors. theta energy: -79.702 Dist. restrs. and SS energy: 2.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -816.179648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.179648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.488066 (E_RNA) where: Base-Base interactions energy: -559.039 where: short stacking energy: -239.214 Base-Backbone interact. energy: -2.397 local terms energy: -256.051477 where: bonds (distance) C4'-P energy: -42.502 bonds (distance) P-C4' energy: -45.938 flat angles C4'-P-C4' energy: -53.170 flat angles P-C4'-P energy: -37.735 tors. eta vs tors. theta energy: -76.706 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -767.042514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.042514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.739477 (E_RNA) where: Base-Base interactions energy: -521.960 where: short stacking energy: -211.038 Base-Backbone interact. energy: -1.213 local terms energy: -245.566975 where: bonds (distance) C4'-P energy: -48.602 bonds (distance) P-C4' energy: -44.683 flat angles C4'-P-C4' energy: -55.118 flat angles P-C4'-P energy: -31.189 tors. eta vs tors. theta energy: -65.975 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: 4, replica: 7 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -763.548523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.548523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.379860 (E_RNA) where: Base-Base interactions energy: -528.185 where: short stacking energy: -219.131 Base-Backbone interact. energy: -2.674 local terms energy: -234.520732 where: bonds (distance) C4'-P energy: -32.964 bonds (distance) P-C4' energy: -45.044 flat angles C4'-P-C4' energy: -52.917 flat angles P-C4'-P energy: -34.574 tors. eta vs tors. theta energy: -69.021 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: 5, replica: 6 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -688.001921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.001921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.102856 (E_RNA) where: Base-Base interactions energy: -462.595 where: short stacking energy: -207.773 Base-Backbone interact. energy: -0.187 local terms energy: -227.320750 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -43.046 flat angles C4'-P-C4' energy: -53.103 flat angles P-C4'-P energy: -34.190 tors. eta vs tors. theta energy: -68.163 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: 6, replica: 1 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -677.373236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.373236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.590401 (E_RNA) where: Base-Base interactions energy: -473.842 where: short stacking energy: -191.432 Base-Backbone interact. energy: -2.019 local terms energy: -202.729460 where: bonds (distance) C4'-P energy: -39.027 bonds (distance) P-C4' energy: -34.435 flat angles C4'-P-C4' energy: -41.103 flat angles P-C4'-P energy: -35.682 tors. eta vs tors. theta energy: -52.482 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: 7, replica: 5 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -617.839051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.839051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.789829 (E_RNA) where: Base-Base interactions energy: -407.571 where: short stacking energy: -191.505 Base-Backbone interact. energy: 0.426 local terms energy: -211.645232 where: bonds (distance) C4'-P energy: -41.447 bonds (distance) P-C4' energy: -42.907 flat angles C4'-P-C4' energy: -45.411 flat angles P-C4'-P energy: -32.090 tors. eta vs tors. theta energy: -49.791 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -610.938209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.938209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.755346 (E_RNA) where: Base-Base interactions energy: -414.254 where: short stacking energy: -170.605 Base-Backbone interact. energy: -1.320 local terms energy: -198.181605 where: bonds (distance) C4'-P energy: -34.902 bonds (distance) P-C4' energy: -46.542 flat angles C4'-P-C4' energy: -35.248 flat angles P-C4'-P energy: -32.459 tors. eta vs tors. theta energy: -49.030 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: 9, replica: 2 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -595.872379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.872379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.236218 (E_RNA) where: Base-Base interactions energy: -399.056 where: short stacking energy: -171.108 Base-Backbone interact. energy: -0.544 local terms energy: -197.636597 where: bonds (distance) C4'-P energy: -42.528 bonds (distance) P-C4' energy: -35.361 flat angles C4'-P-C4' energy: -43.091 flat angles P-C4'-P energy: -26.048 tors. eta vs tors. theta energy: -50.610 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: 10, replica: 9 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -574.252640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.252640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.310252 (E_RNA) where: Base-Base interactions energy: -389.332 where: short stacking energy: -158.034 Base-Backbone interact. energy: 0.768 local terms energy: -186.746719 where: bonds (distance) C4'-P energy: -37.610 bonds (distance) P-C4' energy: -53.678 flat angles C4'-P-C4' energy: -35.169 flat angles P-C4'-P energy: -27.155 tors. eta vs tors. theta energy: -33.135 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -839.374290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.374290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.815515 (E_RNA) where: Base-Base interactions energy: -563.717 where: short stacking energy: -230.197 Base-Backbone interact. energy: -0.327 local terms energy: -275.771489 where: bonds (distance) C4'-P energy: -46.662 bonds (distance) P-C4' energy: -50.459 flat angles C4'-P-C4' energy: -59.538 flat angles P-C4'-P energy: -38.840 tors. eta vs tors. theta energy: -80.273 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -804.746545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.746545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.280589 (E_RNA) where: Base-Base interactions energy: -556.695 where: short stacking energy: -232.957 Base-Backbone interact. energy: -1.328 local terms energy: -247.258327 where: bonds (distance) C4'-P energy: -45.528 bonds (distance) P-C4' energy: -47.534 flat angles C4'-P-C4' energy: -51.798 flat angles P-C4'-P energy: -29.871 tors. eta vs tors. theta energy: -72.527 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -787.504156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.504156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.476833 (E_RNA) where: Base-Base interactions energy: -536.337 where: short stacking energy: -225.195 Base-Backbone interact. energy: -0.181 local terms energy: -251.959263 where: bonds (distance) C4'-P energy: -49.215 bonds (distance) P-C4' energy: -40.740 flat angles C4'-P-C4' energy: -54.078 flat angles P-C4'-P energy: -37.065 tors. eta vs tors. theta energy: -70.862 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -764.299103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.299103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.467636 (E_RNA) where: Base-Base interactions energy: -528.928 where: short stacking energy: -223.486 Base-Backbone interact. energy: -0.116 local terms energy: -238.423854 where: bonds (distance) C4'-P energy: -39.456 bonds (distance) P-C4' energy: -53.267 flat angles C4'-P-C4' energy: -45.837 flat angles P-C4'-P energy: -29.705 tors. eta vs tors. theta energy: -70.158 Dist. restrs. and SS energy: 3.169 (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: 1 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -703.279203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.279203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.976082 (E_RNA) where: Base-Base interactions energy: -482.004 where: short stacking energy: -208.125 Base-Backbone interact. energy: 1.109 local terms energy: -224.081355 where: bonds (distance) C4'-P energy: -42.123 bonds (distance) P-C4' energy: -37.578 flat angles C4'-P-C4' energy: -52.504 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -66.060 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: 6, replica: 6 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -679.895121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.895121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.455370 (E_RNA) where: Base-Base interactions energy: -451.446 where: short stacking energy: -204.047 Base-Backbone interact. energy: -0.314 local terms energy: -229.696195 where: bonds (distance) C4'-P energy: -45.352 bonds (distance) P-C4' energy: -42.395 flat angles C4'-P-C4' energy: -45.283 flat angles P-C4'-P energy: -33.503 tors. eta vs tors. theta energy: -63.163 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: 7, replica: 10 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -655.084737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.084737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.679840 (E_RNA) where: Base-Base interactions energy: -431.295 where: short stacking energy: -184.228 Base-Backbone interact. energy: -0.660 local terms energy: -223.724961 where: bonds (distance) C4'-P energy: -42.074 bonds (distance) P-C4' energy: -41.110 flat angles C4'-P-C4' energy: -56.863 flat angles P-C4'-P energy: -30.934 tors. eta vs tors. theta energy: -52.745 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: 8, replica: 5 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -586.479871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.479871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.184509 (E_RNA) where: Base-Base interactions energy: -387.418 where: short stacking energy: -152.177 Base-Backbone interact. energy: -0.877 local terms energy: -200.889593 where: bonds (distance) C4'-P energy: -44.383 bonds (distance) P-C4' energy: -39.354 flat angles C4'-P-C4' energy: -44.664 flat angles P-C4'-P energy: -31.298 tors. eta vs tors. theta energy: -41.191 Dist. restrs. and SS energy: 2.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -606.243085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.243085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.109965 (E_RNA) where: Base-Base interactions energy: -419.385 where: short stacking energy: -169.295 Base-Backbone interact. energy: 1.364 local terms energy: -190.089606 where: bonds (distance) C4'-P energy: -36.956 bonds (distance) P-C4' energy: -38.367 flat angles C4'-P-C4' energy: -39.326 flat angles P-C4'-P energy: -25.051 tors. eta vs tors. theta energy: -50.390 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: 10, replica: 9 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -551.687242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.687242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.696837 (E_RNA) where: Base-Base interactions energy: -375.879 where: short stacking energy: -165.520 Base-Backbone interact. energy: -1.674 local terms energy: -175.143973 where: bonds (distance) C4'-P energy: -31.729 bonds (distance) P-C4' energy: -35.714 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -29.755 tors. eta vs tors. theta energy: -45.327 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: 1, replica: 3 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -835.228261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.228261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.368428 (E_RNA) where: Base-Base interactions energy: -570.079 where: short stacking energy: -242.574 Base-Backbone interact. energy: -0.982 local terms energy: -265.307293 where: bonds (distance) C4'-P energy: -40.470 bonds (distance) P-C4' energy: -46.825 flat angles C4'-P-C4' energy: -57.529 flat angles P-C4'-P energy: -41.377 tors. eta vs tors. theta energy: -79.107 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: 2, replica: 4 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -815.365196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.365196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.947659 (E_RNA) where: Base-Base interactions energy: -575.059 where: short stacking energy: -250.125 Base-Backbone interact. energy: -0.486 local terms energy: -240.402826 where: bonds (distance) C4'-P energy: -46.706 bonds (distance) P-C4' energy: -37.926 flat angles C4'-P-C4' energy: -50.984 flat angles P-C4'-P energy: -31.797 tors. eta vs tors. theta energy: -72.989 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -805.717825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.717825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.783930 (E_RNA) where: Base-Base interactions energy: -553.369 where: short stacking energy: -240.667 Base-Backbone interact. energy: -0.910 local terms energy: -252.505334 where: bonds (distance) C4'-P energy: -38.543 bonds (distance) P-C4' energy: -50.668 flat angles C4'-P-C4' energy: -50.096 flat angles P-C4'-P energy: -32.039 tors. eta vs tors. theta energy: -81.158 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: 4, replica: 1 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -731.361738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.361738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.887220 (E_RNA) where: Base-Base interactions energy: -498.811 where: short stacking energy: -203.266 Base-Backbone interact. energy: -1.186 local terms energy: -232.889423 where: bonds (distance) C4'-P energy: -50.442 bonds (distance) P-C4' energy: -44.487 flat angles C4'-P-C4' energy: -47.454 flat angles P-C4'-P energy: -32.844 tors. eta vs tors. theta energy: -57.663 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: 135 Temperature: 1.100000 Total energy: -735.447132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.447132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.035288 (E_RNA) where: Base-Base interactions energy: -502.109 where: short stacking energy: -210.283 Base-Backbone interact. energy: -1.323 local terms energy: -233.603966 where: bonds (distance) C4'-P energy: -38.540 bonds (distance) P-C4' energy: -43.248 flat angles C4'-P-C4' energy: -53.302 flat angles P-C4'-P energy: -27.982 tors. eta vs tors. theta energy: -70.532 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: 6 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -656.223401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.223401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.969890 (E_RNA) where: Base-Base interactions energy: -434.736 where: short stacking energy: -189.482 Base-Backbone interact. energy: -0.327 local terms energy: -221.907362 where: bonds (distance) C4'-P energy: -47.840 bonds (distance) P-C4' energy: -34.421 flat angles C4'-P-C4' energy: -47.392 flat angles P-C4'-P energy: -30.968 tors. eta vs tors. theta energy: -61.286 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -633.846674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.846674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.074798 (E_RNA) where: Base-Base interactions energy: -421.172 where: short stacking energy: -189.183 Base-Backbone interact. energy: 0.416 local terms energy: -214.318613 where: bonds (distance) C4'-P energy: -37.321 bonds (distance) P-C4' energy: -42.246 flat angles C4'-P-C4' energy: -50.409 flat angles P-C4'-P energy: -31.425 tors. eta vs tors. theta energy: -52.919 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -613.971683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.971683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.890514 (E_RNA) where: Base-Base interactions energy: -413.314 where: short stacking energy: -179.883 Base-Backbone interact. energy: -0.993 local terms energy: -200.583566 where: bonds (distance) C4'-P energy: -45.615 bonds (distance) P-C4' energy: -41.243 flat angles C4'-P-C4' energy: -39.944 flat angles P-C4'-P energy: -28.854 tors. eta vs tors. theta energy: -44.928 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: 5 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -603.210272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.210272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.793386 (E_RNA) where: Base-Base interactions energy: -408.429 where: short stacking energy: -179.900 Base-Backbone interact. energy: -0.385 local terms energy: -194.978916 where: bonds (distance) C4'-P energy: -41.654 bonds (distance) P-C4' energy: -34.275 flat angles C4'-P-C4' energy: -48.380 flat angles P-C4'-P energy: -25.903 tors. eta vs tors. theta energy: -44.767 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -563.772055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.772055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.984634 (E_RNA) where: Base-Base interactions energy: -378.337 where: short stacking energy: -153.178 Base-Backbone interact. energy: -0.510 local terms energy: -187.137887 where: bonds (distance) C4'-P energy: -29.941 bonds (distance) P-C4' energy: -43.460 flat angles C4'-P-C4' energy: -45.356 flat angles P-C4'-P energy: -28.244 tors. eta vs tors. theta energy: -40.137 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: 1, replica: 3 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -832.849740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.849740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.084283 (E_RNA) where: Base-Base interactions energy: -560.378 where: short stacking energy: -230.605 Base-Backbone interact. energy: -0.476 local terms energy: -273.230384 where: bonds (distance) C4'-P energy: -51.974 bonds (distance) P-C4' energy: -54.996 flat angles C4'-P-C4' energy: -48.950 flat angles P-C4'-P energy: -35.736 tors. eta vs tors. theta energy: -81.574 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: 4 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -820.486049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.486049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.342754 (E_RNA) where: Base-Base interactions energy: -554.767 where: short stacking energy: -251.418 Base-Backbone interact. energy: -2.207 local terms energy: -264.369410 where: bonds (distance) C4'-P energy: -49.684 bonds (distance) P-C4' energy: -51.927 flat angles C4'-P-C4' energy: -55.082 flat angles P-C4'-P energy: -28.570 tors. eta vs tors. theta energy: -79.106 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: 3, replica: 8 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -785.725261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.725261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.363017 (E_RNA) where: Base-Base interactions energy: -526.702 where: short stacking energy: -220.490 Base-Backbone interact. energy: -0.216 local terms energy: -259.444665 where: bonds (distance) C4'-P energy: -48.157 bonds (distance) P-C4' energy: -50.224 flat angles C4'-P-C4' energy: -53.237 flat angles P-C4'-P energy: -33.359 tors. eta vs tors. theta energy: -74.468 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: 4, replica: 1 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -770.332654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.332654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.259001 (E_RNA) where: Base-Base interactions energy: -534.696 where: short stacking energy: -221.756 Base-Backbone interact. energy: -0.826 local terms energy: -235.737413 where: bonds (distance) C4'-P energy: -40.594 bonds (distance) P-C4' energy: -52.361 flat angles C4'-P-C4' energy: -46.575 flat angles P-C4'-P energy: -29.397 tors. eta vs tors. theta energy: -66.810 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: 5, replica: 7 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -736.640431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.640431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.940063 (E_RNA) where: Base-Base interactions energy: -503.905 where: short stacking energy: -216.796 Base-Backbone interact. energy: -0.269 local terms energy: -233.765889 where: bonds (distance) C4'-P energy: -39.960 bonds (distance) P-C4' energy: -44.708 flat angles C4'-P-C4' energy: -49.786 flat angles P-C4'-P energy: -32.152 tors. eta vs tors. theta energy: -67.160 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: 6 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -649.866608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.866608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.532426 (E_RNA) where: Base-Base interactions energy: -432.379 where: short stacking energy: -190.139 Base-Backbone interact. energy: 0.214 local terms energy: -219.367511 where: bonds (distance) C4'-P energy: -40.189 bonds (distance) P-C4' energy: -50.150 flat angles C4'-P-C4' energy: -45.838 flat angles P-C4'-P energy: -29.092 tors. eta vs tors. theta energy: -54.098 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: 2 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -627.296783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.296783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.614439 (E_RNA) where: Base-Base interactions energy: -420.426 where: short stacking energy: -178.059 Base-Backbone interact. energy: 1.741 local terms energy: -209.930013 where: bonds (distance) C4'-P energy: -37.159 bonds (distance) P-C4' energy: -45.528 flat angles C4'-P-C4' energy: -46.739 flat angles P-C4'-P energy: -32.260 tors. eta vs tors. theta energy: -48.244 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -598.228706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.228706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.235889 (E_RNA) where: Base-Base interactions energy: -396.833 where: short stacking energy: -171.260 Base-Backbone interact. energy: 5.794 local terms energy: -209.197327 where: bonds (distance) C4'-P energy: -40.129 bonds (distance) P-C4' energy: -47.122 flat angles C4'-P-C4' energy: -40.210 flat angles P-C4'-P energy: -31.811 tors. eta vs tors. theta energy: -49.926 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: 9, replica: 5 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -594.569090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.569090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.385434 (E_RNA) where: Base-Base interactions energy: -404.821 where: short stacking energy: -169.317 Base-Backbone interact. energy: 2.703 local terms energy: -193.267777 where: bonds (distance) C4'-P energy: -43.242 bonds (distance) P-C4' energy: -34.955 flat angles C4'-P-C4' energy: -39.583 flat angles P-C4'-P energy: -32.520 tors. eta vs tors. theta energy: -42.968 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: 10, replica: 9 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -573.085036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.085036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.375995 (E_RNA) where: Base-Base interactions energy: -392.337 where: short stacking energy: -170.868 Base-Backbone interact. energy: 0.302 local terms energy: -184.340955 where: bonds (distance) C4'-P energy: -34.738 bonds (distance) P-C4' energy: -37.877 flat angles C4'-P-C4' energy: -46.108 flat angles P-C4'-P energy: -15.875 tors. eta vs tors. theta energy: -49.743 Dist. restrs. and SS energy: 3.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -838.624232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.624232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.135277 (E_RNA) where: Base-Base interactions energy: -571.163 where: short stacking energy: -245.181 Base-Backbone interact. energy: -1.032 local terms energy: -267.940773 where: bonds (distance) C4'-P energy: -53.245 bonds (distance) P-C4' energy: -46.292 flat angles C4'-P-C4' energy: -52.289 flat angles P-C4'-P energy: -40.321 tors. eta vs tors. theta energy: -75.793 Dist. restrs. and SS energy: 1.511 (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: 4 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -807.440098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.440098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.730923 (E_RNA) where: Base-Base interactions energy: -551.028 where: short stacking energy: -240.795 Base-Backbone interact. energy: -2.140 local terms energy: -255.562686 where: bonds (distance) C4'-P energy: -47.856 bonds (distance) P-C4' energy: -50.197 flat angles C4'-P-C4' energy: -44.614 flat angles P-C4'-P energy: -34.140 tors. eta vs tors. theta energy: -78.756 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: 8 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -795.534923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.534923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.498735 (E_RNA) where: Base-Base interactions energy: -551.077 where: short stacking energy: -235.362 Base-Backbone interact. energy: -0.323 local terms energy: -246.098459 where: bonds (distance) C4'-P energy: -48.165 bonds (distance) P-C4' energy: -42.269 flat angles C4'-P-C4' energy: -51.861 flat angles P-C4'-P energy: -33.064 tors. eta vs tors. theta energy: -70.740 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: 4, replica: 1 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -767.484504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.484504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.158320 (E_RNA) where: Base-Base interactions energy: -521.059 where: short stacking energy: -221.905 Base-Backbone interact. energy: -1.542 local terms energy: -245.556848 where: bonds (distance) C4'-P energy: -45.999 bonds (distance) P-C4' energy: -42.979 flat angles C4'-P-C4' energy: -49.672 flat angles P-C4'-P energy: -35.629 tors. eta vs tors. theta energy: -71.278 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: 5, replica: 7 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -717.211554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.211554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.469166 (E_RNA) where: Base-Base interactions energy: -476.541 where: short stacking energy: -203.606 Base-Backbone interact. energy: -0.505 local terms energy: -241.422990 where: bonds (distance) C4'-P energy: -45.177 bonds (distance) P-C4' energy: -37.628 flat angles C4'-P-C4' energy: -50.658 flat angles P-C4'-P energy: -38.973 tors. eta vs tors. theta energy: -68.987 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: 6, replica: 6 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -652.091757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.091757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.647994 (E_RNA) where: Base-Base interactions energy: -434.852 where: short stacking energy: -200.177 Base-Backbone interact. energy: -1.256 local terms energy: -217.540522 where: bonds (distance) C4'-P energy: -45.813 bonds (distance) P-C4' energy: -39.480 flat angles C4'-P-C4' energy: -46.978 flat angles P-C4'-P energy: -28.048 tors. eta vs tors. theta energy: -57.222 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: 2 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -630.166925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.166925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.674519 (E_RNA) where: Base-Base interactions energy: -428.529 where: short stacking energy: -196.432 Base-Backbone interact. energy: -0.686 local terms energy: -204.459506 where: bonds (distance) C4'-P energy: -38.212 bonds (distance) P-C4' energy: -43.425 flat angles C4'-P-C4' energy: -47.426 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -53.212 Dist. restrs. and SS energy: 3.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -596.687558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.687558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.830346 (E_RNA) where: Base-Base interactions energy: -396.830 where: short stacking energy: -162.386 Base-Backbone interact. energy: -0.193 local terms energy: -200.807971 where: bonds (distance) C4'-P energy: -37.984 bonds (distance) P-C4' energy: -37.358 flat angles C4'-P-C4' energy: -45.033 flat angles P-C4'-P energy: -34.613 tors. eta vs tors. theta energy: -45.821 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: 9, replica: 10 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -570.470378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.470378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.730613 (E_RNA) where: Base-Base interactions energy: -377.186 where: short stacking energy: -144.319 Base-Backbone interact. energy: -1.537 local terms energy: -194.007210 where: bonds (distance) C4'-P energy: -49.058 bonds (distance) P-C4' energy: -41.266 flat angles C4'-P-C4' energy: -37.477 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -42.848 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: 10, replica: 9 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -571.228152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.228152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.664625 (E_RNA) where: Base-Base interactions energy: -380.283 where: short stacking energy: -158.550 Base-Backbone interact. energy: -0.377 local terms energy: -192.004309 where: bonds (distance) C4'-P energy: -39.553 bonds (distance) P-C4' energy: -36.116 flat angles C4'-P-C4' energy: -42.324 flat angles P-C4'-P energy: -29.542 tors. eta vs tors. theta energy: -44.468 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: 1, replica: 3 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -837.433998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.433998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.733310 (E_RNA) where: Base-Base interactions energy: -589.968 where: short stacking energy: -238.171 Base-Backbone interact. energy: -0.616 local terms energy: -247.149442 where: bonds (distance) C4'-P energy: -45.836 bonds (distance) P-C4' energy: -39.188 flat angles C4'-P-C4' energy: -48.901 flat angles P-C4'-P energy: -35.124 tors. eta vs tors. theta energy: -78.100 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -803.792730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.792730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.725444 (E_RNA) where: Base-Base interactions energy: -554.609 where: short stacking energy: -243.701 Base-Backbone interact. energy: 1.436 local terms energy: -252.553117 where: bonds (distance) C4'-P energy: -42.684 bonds (distance) P-C4' energy: -48.436 flat angles C4'-P-C4' energy: -53.610 flat angles P-C4'-P energy: -31.689 tors. eta vs tors. theta energy: -76.134 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: 3, replica: 1 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -784.648965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.648965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.405772 (E_RNA) where: Base-Base interactions energy: -537.580 where: short stacking energy: -231.946 Base-Backbone interact. energy: -0.355 local terms energy: -247.471133 where: bonds (distance) C4'-P energy: -42.100 bonds (distance) P-C4' energy: -50.041 flat angles C4'-P-C4' energy: -49.212 flat angles P-C4'-P energy: -36.838 tors. eta vs tors. theta energy: -69.280 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -771.749185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.749185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.186502 (E_RNA) where: Base-Base interactions energy: -525.980 where: short stacking energy: -219.934 Base-Backbone interact. energy: -0.739 local terms energy: -246.467713 where: bonds (distance) C4'-P energy: -42.495 bonds (distance) P-C4' energy: -45.598 flat angles C4'-P-C4' energy: -44.886 flat angles P-C4'-P energy: -39.421 tors. eta vs tors. theta energy: -74.068 Dist. restrs. and SS energy: 1.437 (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: 6 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -698.244534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.244534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.818772 (E_RNA) where: Base-Base interactions energy: -475.877 where: short stacking energy: -199.514 Base-Backbone interact. energy: -0.749 local terms energy: -222.193302 where: bonds (distance) C4'-P energy: -42.657 bonds (distance) P-C4' energy: -46.848 flat angles C4'-P-C4' energy: -46.313 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -62.971 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -669.996527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.996527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.992047 (E_RNA) where: Base-Base interactions energy: -459.434 where: short stacking energy: -198.385 Base-Backbone interact. energy: -0.526 local terms energy: -212.031866 where: bonds (distance) C4'-P energy: -39.766 bonds (distance) P-C4' energy: -41.224 flat angles C4'-P-C4' energy: -46.208 flat angles P-C4'-P energy: -34.917 tors. eta vs tors. theta energy: -49.918 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: 7, replica: 5 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -620.285452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.285452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.937386 (E_RNA) where: Base-Base interactions energy: -407.224 where: short stacking energy: -176.204 Base-Backbone interact. energy: -0.118 local terms energy: -213.595973 where: bonds (distance) C4'-P energy: -38.482 bonds (distance) P-C4' energy: -39.904 flat angles C4'-P-C4' energy: -49.435 flat angles P-C4'-P energy: -33.393 tors. eta vs tors. theta energy: -52.383 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: 8, replica: 2 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -628.408712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.408712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.972218 (E_RNA) where: Base-Base interactions energy: -409.693 where: short stacking energy: -171.353 Base-Backbone interact. energy: -0.799 local terms energy: -218.479995 where: bonds (distance) C4'-P energy: -48.788 bonds (distance) P-C4' energy: -50.384 flat angles C4'-P-C4' energy: -48.125 flat angles P-C4'-P energy: -31.336 tors. eta vs tors. theta energy: -39.847 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: 9, replica: 9 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -586.998997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.998997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.776326 (E_RNA) where: Base-Base interactions energy: -397.879 where: short stacking energy: -156.088 Base-Backbone interact. energy: -1.019 local terms energy: -188.877898 where: bonds (distance) C4'-P energy: -38.151 bonds (distance) P-C4' energy: -40.367 flat angles C4'-P-C4' energy: -43.844 flat angles P-C4'-P energy: -30.502 tors. eta vs tors. theta energy: -36.014 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: 10 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -555.133494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.133494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.163659 (E_RNA) where: Base-Base interactions energy: -359.239 where: short stacking energy: -152.428 Base-Backbone interact. energy: -1.432 local terms energy: -196.492559 where: bonds (distance) C4'-P energy: -45.236 bonds (distance) P-C4' energy: -44.691 flat angles C4'-P-C4' energy: -33.792 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -52.613 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: 1, replica: 3 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -839.219769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.219769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.389954 (E_RNA) where: Base-Base interactions energy: -559.742 where: short stacking energy: -237.662 Base-Backbone interact. energy: -1.109 local terms energy: -280.539729 where: bonds (distance) C4'-P energy: -56.739 bonds (distance) P-C4' energy: -53.593 flat angles C4'-P-C4' energy: -50.879 flat angles P-C4'-P energy: -42.025 tors. eta vs tors. theta energy: -77.303 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: 2, replica: 4 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -819.179314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.179314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.014495 (E_RNA) where: Base-Base interactions energy: -562.298 where: short stacking energy: -234.220 Base-Backbone interact. energy: -0.615 local terms energy: -258.101476 where: bonds (distance) C4'-P energy: -52.328 bonds (distance) P-C4' energy: -44.910 flat angles C4'-P-C4' energy: -50.746 flat angles P-C4'-P energy: -35.239 tors. eta vs tors. theta energy: -74.879 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: 139 Temperature: 1.000000 Total energy: -792.428910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.428910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.473163 (E_RNA) where: Base-Base interactions energy: -535.732 where: short stacking energy: -231.805 Base-Backbone interact. energy: -0.164 local terms energy: -257.576960 where: bonds (distance) C4'-P energy: -53.005 bonds (distance) P-C4' energy: -49.623 flat angles C4'-P-C4' energy: -54.629 flat angles P-C4'-P energy: -31.765 tors. eta vs tors. theta energy: -68.555 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: 4, replica: 8 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -767.232945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.232945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.150895 (E_RNA) where: Base-Base interactions energy: -516.354 where: short stacking energy: -220.079 Base-Backbone interact. energy: -1.216 local terms energy: -251.580880 where: bonds (distance) C4'-P energy: -51.362 bonds (distance) P-C4' energy: -46.510 flat angles C4'-P-C4' energy: -46.496 flat angles P-C4'-P energy: -35.752 tors. eta vs tors. theta energy: -71.461 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: 5, replica: 6 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -719.785009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.785009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.988765 (E_RNA) where: Base-Base interactions energy: -491.318 where: short stacking energy: -210.762 Base-Backbone interact. energy: -1.113 local terms energy: -228.558168 where: bonds (distance) C4'-P energy: -45.144 bonds (distance) P-C4' energy: -41.530 flat angles C4'-P-C4' energy: -55.212 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -64.475 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: 6, replica: 5 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -666.695991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.695991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.062224 (E_RNA) where: Base-Base interactions energy: -471.339 where: short stacking energy: -193.522 Base-Backbone interact. energy: -0.376 local terms energy: -196.346721 where: bonds (distance) C4'-P energy: -42.469 bonds (distance) P-C4' energy: -32.476 flat angles C4'-P-C4' energy: -39.063 flat angles P-C4'-P energy: -30.225 tors. eta vs tors. theta energy: -52.113 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: 7, replica: 7 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -643.482102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.482102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.594032 (E_RNA) where: Base-Base interactions energy: -429.387 where: short stacking energy: -190.944 Base-Backbone interact. energy: -1.259 local terms energy: -214.948484 where: bonds (distance) C4'-P energy: -39.886 bonds (distance) P-C4' energy: -33.299 flat angles C4'-P-C4' energy: -48.651 flat angles P-C4'-P energy: -36.277 tors. eta vs tors. theta energy: -56.836 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: 8, replica: 2 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -607.123905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.123905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.976004 (E_RNA) where: Base-Base interactions energy: -407.364 where: short stacking energy: -178.675 Base-Backbone interact. energy: -0.601 local terms energy: -200.011217 where: bonds (distance) C4'-P energy: -38.308 bonds (distance) P-C4' energy: -40.542 flat angles C4'-P-C4' energy: -43.801 flat angles P-C4'-P energy: -29.393 tors. eta vs tors. theta energy: -47.968 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -592.223017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.223017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.633852 (E_RNA) where: Base-Base interactions energy: -398.240 where: short stacking energy: -158.208 Base-Backbone interact. energy: 3.392 local terms energy: -197.785574 where: bonds (distance) C4'-P energy: -43.083 bonds (distance) P-C4' energy: -40.180 flat angles C4'-P-C4' energy: -41.163 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -49.226 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: 10, replica: 10 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -571.281470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.281470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.484187 (E_RNA) where: Base-Base interactions energy: -385.919 where: short stacking energy: -171.868 Base-Backbone interact. energy: -0.635 local terms energy: -185.930461 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -49.965 flat angles C4'-P-C4' energy: -42.331 flat angles P-C4'-P energy: -26.955 tors. eta vs tors. theta energy: -38.665 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: 1, replica: 3 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -839.936033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.936033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.019787 (E_RNA) where: Base-Base interactions energy: -567.193 where: short stacking energy: -244.505 Base-Backbone interact. energy: -3.424 local terms energy: -270.402942 where: bonds (distance) C4'-P energy: -56.375 bonds (distance) P-C4' energy: -48.241 flat angles C4'-P-C4' energy: -51.855 flat angles P-C4'-P energy: -39.947 tors. eta vs tors. theta energy: -73.986 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: 2, replica: 4 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -815.798898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.798898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.753591 (E_RNA) where: Base-Base interactions energy: -566.300 where: short stacking energy: -245.949 Base-Backbone interact. energy: -0.604 local terms energy: -250.848947 where: bonds (distance) C4'-P energy: -44.170 bonds (distance) P-C4' energy: -43.736 flat angles C4'-P-C4' energy: -52.438 flat angles P-C4'-P energy: -32.248 tors. eta vs tors. theta energy: -78.257 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: 3, replica: 8 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -802.688201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.688201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.414015 (E_RNA) where: Base-Base interactions energy: -562.752 where: short stacking energy: -231.621 Base-Backbone interact. energy: -1.014 local terms energy: -239.648115 where: bonds (distance) C4'-P energy: -39.556 bonds (distance) P-C4' energy: -44.157 flat angles C4'-P-C4' energy: -54.034 flat angles P-C4'-P energy: -30.885 tors. eta vs tors. theta energy: -71.017 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: 4, replica: 1 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -765.960189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.960189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.490617 (E_RNA) where: Base-Base interactions energy: -515.944 where: short stacking energy: -224.489 Base-Backbone interact. energy: -0.329 local terms energy: -252.217028 where: bonds (distance) C4'-P energy: -45.287 bonds (distance) P-C4' energy: -44.048 flat angles C4'-P-C4' energy: -56.715 flat angles P-C4'-P energy: -36.380 tors. eta vs tors. theta energy: -69.787 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: 6 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -682.142569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.142569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.740751 (E_RNA) where: Base-Base interactions energy: -442.875 where: short stacking energy: -208.613 Base-Backbone interact. energy: -0.422 local terms energy: -240.442855 where: bonds (distance) C4'-P energy: -39.756 bonds (distance) P-C4' energy: -53.744 flat angles C4'-P-C4' energy: -53.300 flat angles P-C4'-P energy: -30.754 tors. eta vs tors. theta energy: -62.888 Dist. restrs. and SS energy: 1.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -646.993393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.993393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.013024 (E_RNA) where: Base-Base interactions energy: -441.269 where: short stacking energy: -196.293 Base-Backbone interact. energy: -0.189 local terms energy: -208.555102 where: bonds (distance) C4'-P energy: -37.802 bonds (distance) P-C4' energy: -49.306 flat angles C4'-P-C4' energy: -44.421 flat angles P-C4'-P energy: -25.802 tors. eta vs tors. theta energy: -51.224 Dist. restrs. and SS energy: 3.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -636.949161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.949161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.720832 (E_RNA) where: Base-Base interactions energy: -423.059 where: short stacking energy: -183.556 Base-Backbone interact. energy: -0.962 local terms energy: -215.699156 where: bonds (distance) C4'-P energy: -33.970 bonds (distance) P-C4' energy: -47.336 flat angles C4'-P-C4' energy: -49.772 flat angles P-C4'-P energy: -28.832 tors. eta vs tors. theta energy: -55.789 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: 140 Temperature: 1.250000 Total energy: -605.819740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.819740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.191109 (E_RNA) where: Base-Base interactions energy: -412.890 where: short stacking energy: -184.889 Base-Backbone interact. energy: -1.551 local terms energy: -192.750153 where: bonds (distance) C4'-P energy: -50.513 bonds (distance) P-C4' energy: -32.792 flat angles C4'-P-C4' energy: -33.926 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -50.341 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: 9, replica: 10 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -605.550102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.550102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.704375 (E_RNA) where: Base-Base interactions energy: -410.257 where: short stacking energy: -184.552 Base-Backbone interact. energy: -0.957 local terms energy: -195.490450 where: bonds (distance) C4'-P energy: -38.355 bonds (distance) P-C4' energy: -37.377 flat angles C4'-P-C4' energy: -39.978 flat angles P-C4'-P energy: -35.574 tors. eta vs tors. theta energy: -44.206 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -581.470296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.470296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.262112 (E_RNA) where: Base-Base interactions energy: -393.521 where: short stacking energy: -173.475 Base-Backbone interact. energy: -0.489 local terms energy: -188.251956 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -46.501 flat angles C4'-P-C4' energy: -37.199 flat angles P-C4'-P energy: -36.134 tors. eta vs tors. theta energy: -42.047 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: 3 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -830.869497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.869497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.083841 (E_RNA) where: Base-Base interactions energy: -569.015 where: short stacking energy: -260.633 Base-Backbone interact. energy: 0.758 local terms energy: -264.827124 where: bonds (distance) C4'-P energy: -46.990 bonds (distance) P-C4' energy: -49.475 flat angles C4'-P-C4' energy: -53.043 flat angles P-C4'-P energy: -37.168 tors. eta vs tors. theta energy: -78.152 Dist. restrs. and SS energy: 2.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -799.288442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.288442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.151195 (E_RNA) where: Base-Base interactions energy: -543.346 where: short stacking energy: -231.397 Base-Backbone interact. energy: -1.046 local terms energy: -255.758934 where: bonds (distance) C4'-P energy: -40.500 bonds (distance) P-C4' energy: -49.991 flat angles C4'-P-C4' energy: -54.085 flat angles P-C4'-P energy: -39.648 tors. eta vs tors. theta energy: -71.535 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: 3, replica: 4 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -790.907279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.907279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.563084 (E_RNA) where: Base-Base interactions energy: -537.834 where: short stacking energy: -247.418 Base-Backbone interact. energy: -1.181 local terms energy: -253.548080 where: bonds (distance) C4'-P energy: -45.127 bonds (distance) P-C4' energy: -47.733 flat angles C4'-P-C4' energy: -48.252 flat angles P-C4'-P energy: -35.264 tors. eta vs tors. theta energy: -77.172 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: 4, replica: 1 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -774.075534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.075534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.311561 (E_RNA) where: Base-Base interactions energy: -535.820 where: short stacking energy: -230.243 Base-Backbone interact. energy: -0.285 local terms energy: -238.206537 where: bonds (distance) C4'-P energy: -45.842 bonds (distance) P-C4' energy: -41.212 flat angles C4'-P-C4' energy: -57.397 flat angles P-C4'-P energy: -26.825 tors. eta vs tors. theta energy: -66.930 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: 5, replica: 6 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -665.083827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.083827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.355401 (E_RNA) where: Base-Base interactions energy: -443.959 where: short stacking energy: -202.343 Base-Backbone interact. energy: -0.984 local terms energy: -221.411504 where: bonds (distance) C4'-P energy: -43.867 bonds (distance) P-C4' energy: -44.757 flat angles C4'-P-C4' energy: -48.097 flat angles P-C4'-P energy: -31.166 tors. eta vs tors. theta energy: -53.524 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: 6, replica: 7 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -646.258101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.258101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.146696 (E_RNA) where: Base-Base interactions energy: -434.170 where: short stacking energy: -205.373 Base-Backbone interact. energy: 0.849 local terms energy: -215.825863 where: bonds (distance) C4'-P energy: -35.732 bonds (distance) P-C4' energy: -38.250 flat angles C4'-P-C4' energy: -47.139 flat angles P-C4'-P energy: -32.271 tors. eta vs tors. theta energy: -62.434 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: 7, replica: 5 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -643.127019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.127019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.958542 (E_RNA) where: Base-Base interactions energy: -431.579 where: short stacking energy: -184.984 Base-Backbone interact. energy: -0.803 local terms energy: -212.576927 where: bonds (distance) C4'-P energy: -37.799 bonds (distance) P-C4' energy: -50.171 flat angles C4'-P-C4' energy: -39.640 flat angles P-C4'-P energy: -26.390 tors. eta vs tors. theta energy: -58.577 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: 2 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -616.349639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.349639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.061434 (E_RNA) where: Base-Base interactions energy: -414.306 where: short stacking energy: -175.211 Base-Backbone interact. energy: -0.749 local terms energy: -202.006487 where: bonds (distance) C4'-P energy: -33.081 bonds (distance) P-C4' energy: -44.099 flat angles C4'-P-C4' energy: -46.634 flat angles P-C4'-P energy: -25.654 tors. eta vs tors. theta energy: -52.539 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -590.796090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.796090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.013911 (E_RNA) where: Base-Base interactions energy: -403.181 where: short stacking energy: -171.711 Base-Backbone interact. energy: -0.773 local terms energy: -188.060611 where: bonds (distance) C4'-P energy: -32.338 bonds (distance) P-C4' energy: -44.473 flat angles C4'-P-C4' energy: -44.425 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -46.884 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: 141 Temperature: 1.350000 Total energy: -581.550056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.550056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.958108 (E_RNA) where: Base-Base interactions energy: -371.803 where: short stacking energy: -162.023 Base-Backbone interact. energy: -0.380 local terms energy: -210.775388 where: bonds (distance) C4'-P energy: -42.686 bonds (distance) P-C4' energy: -40.976 flat angles C4'-P-C4' energy: -44.414 flat angles P-C4'-P energy: -29.190 tors. eta vs tors. theta energy: -53.509 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: 1, replica: 3 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -823.196575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.196575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.128863 (E_RNA) where: Base-Base interactions energy: -572.774 where: short stacking energy: -228.733 Base-Backbone interact. energy: 0.088 local terms energy: -251.443477 where: bonds (distance) C4'-P energy: -47.444 bonds (distance) P-C4' energy: -47.616 flat angles C4'-P-C4' energy: -44.630 flat angles P-C4'-P energy: -35.224 tors. eta vs tors. theta energy: -76.530 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -798.371835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.371835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.541708 (E_RNA) where: Base-Base interactions energy: -561.023 where: short stacking energy: -235.213 Base-Backbone interact. energy: -0.175 local terms energy: -239.344328 where: bonds (distance) C4'-P energy: -39.873 bonds (distance) P-C4' energy: -40.439 flat angles C4'-P-C4' energy: -51.519 flat angles P-C4'-P energy: -35.815 tors. eta vs tors. theta energy: -71.698 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: 4 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -801.520043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.520043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.451247 (E_RNA) where: Base-Base interactions energy: -549.702 where: short stacking energy: -234.790 Base-Backbone interact. energy: 0.235 local terms energy: -253.984736 where: bonds (distance) C4'-P energy: -35.908 bonds (distance) P-C4' energy: -44.353 flat angles C4'-P-C4' energy: -56.234 flat angles P-C4'-P energy: -39.584 tors. eta vs tors. theta energy: -77.906 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: 4, replica: 1 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -774.887299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.887299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.676808 (E_RNA) where: Base-Base interactions energy: -547.421 where: short stacking energy: -226.483 Base-Backbone interact. energy: 0.328 local terms energy: -229.583725 where: bonds (distance) C4'-P energy: -41.351 bonds (distance) P-C4' energy: -44.071 flat angles C4'-P-C4' energy: -47.474 flat angles P-C4'-P energy: -31.440 tors. eta vs tors. theta energy: -65.249 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: 5, replica: 7 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -654.478490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.478490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.164163 (E_RNA) where: Base-Base interactions energy: -420.943 where: short stacking energy: -186.962 Base-Backbone interact. energy: -0.761 local terms energy: -233.460005 where: bonds (distance) C4'-P energy: -49.812 bonds (distance) P-C4' energy: -41.657 flat angles C4'-P-C4' energy: -54.292 flat angles P-C4'-P energy: -28.991 tors. eta vs tors. theta energy: -58.708 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: 6, replica: 6 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -629.000460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.000460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.640157 (E_RNA) where: Base-Base interactions energy: -434.119 where: short stacking energy: -196.392 Base-Backbone interact. energy: -1.322 local terms energy: -195.199642 where: bonds (distance) C4'-P energy: -40.693 bonds (distance) P-C4' energy: -34.079 flat angles C4'-P-C4' energy: -43.334 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -53.708 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: 7, replica: 2 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -644.362009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.362009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.014311 (E_RNA) where: Base-Base interactions energy: -432.829 where: short stacking energy: -186.969 Base-Backbone interact. energy: -0.316 local terms energy: -212.869325 where: bonds (distance) C4'-P energy: -40.581 bonds (distance) P-C4' energy: -39.165 flat angles C4'-P-C4' energy: -47.885 flat angles P-C4'-P energy: -32.462 tors. eta vs tors. theta energy: -52.776 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: 8, replica: 5 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -597.570789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.570789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.855854 (E_RNA) where: Base-Base interactions energy: -391.032 where: short stacking energy: -161.828 Base-Backbone interact. energy: 1.475 local terms energy: -209.299613 where: bonds (distance) C4'-P energy: -42.355 bonds (distance) P-C4' energy: -36.263 flat angles C4'-P-C4' energy: -48.759 flat angles P-C4'-P energy: -31.760 tors. eta vs tors. theta energy: -50.162 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: 9, replica: 9 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -594.123195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.123195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.955435 (E_RNA) where: Base-Base interactions energy: -400.983 where: short stacking energy: -168.519 Base-Backbone interact. energy: 0.259 local terms energy: -194.231182 where: bonds (distance) C4'-P energy: -44.338 bonds (distance) P-C4' energy: -39.925 flat angles C4'-P-C4' energy: -47.231 flat angles P-C4'-P energy: -15.130 tors. eta vs tors. theta energy: -47.607 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: 10, replica: 10 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -602.890945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.890945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.485154 (E_RNA) where: Base-Base interactions energy: -410.724 where: short stacking energy: -173.429 Base-Backbone interact. energy: -2.302 local terms energy: -192.459340 where: bonds (distance) C4'-P energy: -40.211 bonds (distance) P-C4' energy: -35.980 flat angles C4'-P-C4' energy: -42.521 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -51.589 Dist. restrs. and SS energy: 2.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -831.919441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.919441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.996808 (E_RNA) where: Base-Base interactions energy: -568.169 where: short stacking energy: -246.104 Base-Backbone interact. energy: -0.518 local terms energy: -264.309969 where: bonds (distance) C4'-P energy: -44.660 bonds (distance) P-C4' energy: -44.275 flat angles C4'-P-C4' energy: -56.710 flat angles P-C4'-P energy: -37.848 tors. eta vs tors. theta energy: -80.817 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: 2, replica: 4 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -842.791652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.791652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.169285 (E_RNA) where: Base-Base interactions energy: -587.335 where: short stacking energy: -247.571 Base-Backbone interact. energy: -0.747 local terms energy: -255.088086 where: bonds (distance) C4'-P energy: -37.261 bonds (distance) P-C4' energy: -46.478 flat angles C4'-P-C4' energy: -56.263 flat angles P-C4'-P energy: -36.198 tors. eta vs tors. theta energy: -78.888 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -797.178126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.178126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.495578 (E_RNA) where: Base-Base interactions energy: -544.561 where: short stacking energy: -225.247 Base-Backbone interact. energy: -0.156 local terms energy: -253.779353 where: bonds (distance) C4'-P energy: -41.869 bonds (distance) P-C4' energy: -50.281 flat angles C4'-P-C4' energy: -53.943 flat angles P-C4'-P energy: -28.597 tors. eta vs tors. theta energy: -79.089 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: 4, replica: 1 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -777.773437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.773437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.925665 (E_RNA) where: Base-Base interactions energy: -525.452 where: short stacking energy: -206.995 Base-Backbone interact. energy: -2.647 local terms energy: -251.826423 where: bonds (distance) C4'-P energy: -40.738 bonds (distance) P-C4' energy: -52.600 flat angles C4'-P-C4' energy: -53.361 flat angles P-C4'-P energy: -32.091 tors. eta vs tors. theta energy: -73.036 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: 5, replica: 7 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -671.241682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.241682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.979310 (E_RNA) where: Base-Base interactions energy: -455.672 where: short stacking energy: -203.014 Base-Backbone interact. energy: -0.335 local terms energy: -215.972399 where: bonds (distance) C4'-P energy: -38.304 bonds (distance) P-C4' energy: -41.486 flat angles C4'-P-C4' energy: -48.737 flat angles P-C4'-P energy: -31.740 tors. eta vs tors. theta energy: -55.705 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -667.963302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.963302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.092532 (E_RNA) where: Base-Base interactions energy: -446.011 where: short stacking energy: -199.612 Base-Backbone interact. energy: -0.009 local terms energy: -223.071674 where: bonds (distance) C4'-P energy: -30.176 bonds (distance) P-C4' energy: -42.287 flat angles C4'-P-C4' energy: -45.539 flat angles P-C4'-P energy: -36.716 tors. eta vs tors. theta energy: -68.353 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: 7, replica: 6 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -632.200966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.200966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.912200 (E_RNA) where: Base-Base interactions energy: -411.743 where: short stacking energy: -193.367 Base-Backbone interact. energy: -0.180 local terms energy: -221.989249 where: bonds (distance) C4'-P energy: -37.529 bonds (distance) P-C4' energy: -48.501 flat angles C4'-P-C4' energy: -50.319 flat angles P-C4'-P energy: -31.953 tors. eta vs tors. theta energy: -53.688 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: 8, replica: 9 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -631.334686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.334686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.232904 (E_RNA) where: Base-Base interactions energy: -427.460 where: short stacking energy: -207.784 Base-Backbone interact. energy: -0.119 local terms energy: -206.654226 where: bonds (distance) C4'-P energy: -35.229 bonds (distance) P-C4' energy: -36.802 flat angles C4'-P-C4' energy: -33.452 flat angles P-C4'-P energy: -32.282 tors. eta vs tors. theta energy: -68.889 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: 9, replica: 5 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -568.609447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.609447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.337237 (E_RNA) where: Base-Base interactions energy: -374.145 where: short stacking energy: -165.321 Base-Backbone interact. energy: -0.539 local terms energy: -195.653454 where: bonds (distance) C4'-P energy: -45.337 bonds (distance) P-C4' energy: -38.732 flat angles C4'-P-C4' energy: -43.674 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -47.891 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: 10, replica: 10 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -589.865893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.865893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.966594 (E_RNA) where: Base-Base interactions energy: -402.030 where: short stacking energy: -164.478 Base-Backbone interact. energy: 0.410 local terms energy: -189.346322 where: bonds (distance) C4'-P energy: -34.859 bonds (distance) P-C4' energy: -31.216 flat angles C4'-P-C4' energy: -43.274 flat angles P-C4'-P energy: -32.770 tors. eta vs tors. theta energy: -47.226 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: 144 Temperature: 0.900000 Total energy: -824.312244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.312244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.059660 (E_RNA) where: Base-Base interactions energy: -573.737 where: short stacking energy: -246.613 Base-Backbone interact. energy: -0.163 local terms energy: -251.159250 where: bonds (distance) C4'-P energy: -45.073 bonds (distance) P-C4' energy: -43.429 flat angles C4'-P-C4' energy: -55.010 flat angles P-C4'-P energy: -32.845 tors. eta vs tors. theta energy: -74.804 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -820.365153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.365153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.996479 (E_RNA) where: Base-Base interactions energy: -563.752 where: short stacking energy: -254.876 Base-Backbone interact. energy: -0.681 local terms energy: -256.563233 where: bonds (distance) C4'-P energy: -48.356 bonds (distance) P-C4' energy: -41.743 flat angles C4'-P-C4' energy: -55.441 flat angles P-C4'-P energy: -33.653 tors. eta vs tors. theta energy: -77.370 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -780.444575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.444575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.986700 (E_RNA) where: Base-Base interactions energy: -525.640 where: short stacking energy: -224.064 Base-Backbone interact. energy: -0.222 local terms energy: -257.125222 where: bonds (distance) C4'-P energy: -41.252 bonds (distance) P-C4' energy: -49.100 flat angles C4'-P-C4' energy: -50.540 flat angles P-C4'-P energy: -43.706 tors. eta vs tors. theta energy: -72.527 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: 4, replica: 1 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -721.225616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.225616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.630586 (E_RNA) where: Base-Base interactions energy: -499.818 where: short stacking energy: -200.692 Base-Backbone interact. energy: -0.986 local terms energy: -220.827306 where: bonds (distance) C4'-P energy: -40.005 bonds (distance) P-C4' energy: -40.830 flat angles C4'-P-C4' energy: -47.140 flat angles P-C4'-P energy: -28.204 tors. eta vs tors. theta energy: -64.648 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: 2 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -677.133326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.133326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.991168 (E_RNA) where: Base-Base interactions energy: -441.409 where: short stacking energy: -200.427 Base-Backbone interact. energy: -0.406 local terms energy: -236.175577 where: bonds (distance) C4'-P energy: -45.497 bonds (distance) P-C4' energy: -47.479 flat angles C4'-P-C4' energy: -49.251 flat angles P-C4'-P energy: -33.478 tors. eta vs tors. theta energy: -60.471 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: 6, replica: 7 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -617.896041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.896041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.434666 (E_RNA) where: Base-Base interactions energy: -424.655 where: short stacking energy: -186.275 Base-Backbone interact. energy: -0.500 local terms energy: -195.280151 where: bonds (distance) C4'-P energy: -29.421 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -53.134 flat angles P-C4'-P energy: -31.228 tors. eta vs tors. theta energy: -51.150 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: 7, replica: 6 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -658.572948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.572948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.638876 (E_RNA) where: Base-Base interactions energy: -435.144 where: short stacking energy: -194.519 Base-Backbone interact. energy: -0.504 local terms energy: -224.991013 where: bonds (distance) C4'-P energy: -46.595 bonds (distance) P-C4' energy: -36.983 flat angles C4'-P-C4' energy: -47.168 flat angles P-C4'-P energy: -31.824 tors. eta vs tors. theta energy: -62.421 Dist. restrs. and SS energy: 2.066 (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: 9 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -636.346772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.346772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.708003 (E_RNA) where: Base-Base interactions energy: -434.274 where: short stacking energy: -174.708 Base-Backbone interact. energy: -0.155 local terms energy: -204.278802 where: bonds (distance) C4'-P energy: -40.804 bonds (distance) P-C4' energy: -43.937 flat angles C4'-P-C4' energy: -41.966 flat angles P-C4'-P energy: -26.650 tors. eta vs tors. theta energy: -50.921 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: 9, replica: 10 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -597.499848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.499848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.768943 (E_RNA) where: Base-Base interactions energy: -395.717 where: short stacking energy: -168.948 Base-Backbone interact. energy: 0.472 local terms energy: -204.523733 where: bonds (distance) C4'-P energy: -37.693 bonds (distance) P-C4' energy: -49.131 flat angles C4'-P-C4' energy: -45.542 flat angles P-C4'-P energy: -29.074 tors. eta vs tors. theta energy: -43.084 Dist. restrs. and SS energy: 2.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -596.965554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.965554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.134332 (E_RNA) where: Base-Base interactions energy: -392.953 where: short stacking energy: -156.199 Base-Backbone interact. energy: 2.350 local terms energy: -208.531490 where: bonds (distance) C4'-P energy: -43.460 bonds (distance) P-C4' energy: -49.341 flat angles C4'-P-C4' energy: -44.557 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -50.954 Dist. restrs. and SS energy: 2.169 (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: 3 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -838.771096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.771096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.252753 (E_RNA) where: Base-Base interactions energy: -569.087 where: short stacking energy: -250.476 Base-Backbone interact. energy: -0.823 local terms energy: -269.342518 where: bonds (distance) C4'-P energy: -49.400 bonds (distance) P-C4' energy: -50.296 flat angles C4'-P-C4' energy: -54.942 flat angles P-C4'-P energy: -35.457 tors. eta vs tors. theta energy: -79.248 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -815.501704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.501704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.487273 (E_RNA) where: Base-Base interactions energy: -557.736 where: short stacking energy: -219.384 Base-Backbone interact. energy: -1.021 local terms energy: -257.730213 where: bonds (distance) C4'-P energy: -48.514 bonds (distance) P-C4' energy: -42.178 flat angles C4'-P-C4' energy: -51.861 flat angles P-C4'-P energy: -37.125 tors. eta vs tors. theta energy: -78.052 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: 3, replica: 8 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -798.512455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.512455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.152954 (E_RNA) where: Base-Base interactions energy: -543.714 where: short stacking energy: -237.059 Base-Backbone interact. energy: -0.312 local terms energy: -258.126446 where: bonds (distance) C4'-P energy: -46.858 bonds (distance) P-C4' energy: -49.031 flat angles C4'-P-C4' energy: -52.146 flat angles P-C4'-P energy: -32.853 tors. eta vs tors. theta energy: -77.239 Dist. restrs. and SS energy: 3.640 (S_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: 145 Temperature: 1.050000 Total energy: -738.591855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.591855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.781551 (E_RNA) where: Base-Base interactions energy: -500.881 where: short stacking energy: -216.325 Base-Backbone interact. energy: -0.296 local terms energy: -239.604277 where: bonds (distance) C4'-P energy: -43.517 bonds (distance) P-C4' energy: -41.967 flat angles C4'-P-C4' energy: -53.202 flat angles P-C4'-P energy: -33.911 tors. eta vs tors. theta energy: -67.008 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: 5, replica: 2 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -691.021902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.021902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.922028 (E_RNA) where: Base-Base interactions energy: -455.086 where: short stacking energy: -220.505 Base-Backbone interact. energy: -0.024 local terms energy: -237.812084 where: bonds (distance) C4'-P energy: -42.901 bonds (distance) P-C4' energy: -41.964 flat angles C4'-P-C4' energy: -46.380 flat angles P-C4'-P energy: -39.009 tors. eta vs tors. theta energy: -67.558 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: 6, replica: 6 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -650.020596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.020596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.052254 (E_RNA) where: Base-Base interactions energy: -433.872 where: short stacking energy: -201.462 Base-Backbone interact. energy: 0.668 local terms energy: -218.847728 where: bonds (distance) C4'-P energy: -44.505 bonds (distance) P-C4' energy: -39.094 flat angles C4'-P-C4' energy: -48.923 flat angles P-C4'-P energy: -27.980 tors. eta vs tors. theta energy: -58.347 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: 145 Temperature: 1.200000 Total energy: -621.706454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.706454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.903109 (E_RNA) where: Base-Base interactions energy: -412.238 where: short stacking energy: -171.925 Base-Backbone interact. energy: -0.104 local terms energy: -210.561356 where: bonds (distance) C4'-P energy: -46.003 bonds (distance) P-C4' energy: -41.943 flat angles C4'-P-C4' energy: -45.057 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -52.247 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: 8, replica: 9 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -609.746819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.746819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.271698 (E_RNA) where: Base-Base interactions energy: -408.792 where: short stacking energy: -169.467 Base-Backbone interact. energy: -0.189 local terms energy: -203.290332 where: bonds (distance) C4'-P energy: -38.828 bonds (distance) P-C4' energy: -43.550 flat angles C4'-P-C4' energy: -41.615 flat angles P-C4'-P energy: -28.790 tors. eta vs tors. theta energy: -50.508 Dist. restrs. and SS energy: 2.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -588.220602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.220602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.139475 (E_RNA) where: Base-Base interactions energy: -395.962 where: short stacking energy: -176.676 Base-Backbone interact. energy: -0.617 local terms energy: -194.560109 where: bonds (distance) C4'-P energy: -30.629 bonds (distance) P-C4' energy: -36.488 flat angles C4'-P-C4' energy: -40.812 flat angles P-C4'-P energy: -31.988 tors. eta vs tors. theta energy: -54.643 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: 10, replica: 5 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -588.719941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.719941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.747193 (E_RNA) where: Base-Base interactions energy: -394.727 where: short stacking energy: -162.462 Base-Backbone interact. energy: -0.423 local terms energy: -194.597125 where: bonds (distance) C4'-P energy: -38.227 bonds (distance) P-C4' energy: -35.874 flat angles C4'-P-C4' energy: -44.336 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -51.945 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: 1, replica: 4 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -819.426338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.426338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.804204 (E_RNA) where: Base-Base interactions energy: -561.006 where: short stacking energy: -245.456 Base-Backbone interact. energy: -0.926 local terms energy: -257.872840 where: bonds (distance) C4'-P energy: -48.520 bonds (distance) P-C4' energy: -41.344 flat angles C4'-P-C4' energy: -52.677 flat angles P-C4'-P energy: -37.182 tors. eta vs tors. theta energy: -78.150 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -823.788796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.788796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.723298 (E_RNA) where: Base-Base interactions energy: -555.113 where: short stacking energy: -226.908 Base-Backbone interact. energy: -0.082 local terms energy: -270.528401 where: bonds (distance) C4'-P energy: -52.352 bonds (distance) P-C4' energy: -51.963 flat angles C4'-P-C4' energy: -55.157 flat angles P-C4'-P energy: -30.596 tors. eta vs tors. theta energy: -80.460 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: 3, replica: 8 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -802.281199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.281199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.220916 (E_RNA) where: Base-Base interactions energy: -550.109 where: short stacking energy: -231.808 Base-Backbone interact. energy: 0.271 local terms energy: -253.382970 where: bonds (distance) C4'-P energy: -48.260 bonds (distance) P-C4' energy: -44.569 flat angles C4'-P-C4' energy: -52.280 flat angles P-C4'-P energy: -39.082 tors. eta vs tors. theta energy: -69.192 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: 4, replica: 1 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -731.251233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.251233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.596662 (E_RNA) where: Base-Base interactions energy: -496.750 where: short stacking energy: -216.318 Base-Backbone interact. energy: -0.738 local terms energy: -235.109558 where: bonds (distance) C4'-P energy: -36.835 bonds (distance) P-C4' energy: -39.148 flat angles C4'-P-C4' energy: -54.761 flat angles P-C4'-P energy: -34.587 tors. eta vs tors. theta energy: -69.778 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: 5, replica: 6 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -678.763748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.763748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.985484 (E_RNA) where: Base-Base interactions energy: -456.871 where: short stacking energy: -187.732 Base-Backbone interact. energy: -0.280 local terms energy: -223.834995 where: bonds (distance) C4'-P energy: -34.313 bonds (distance) P-C4' energy: -46.884 flat angles C4'-P-C4' energy: -48.699 flat angles P-C4'-P energy: -35.791 tors. eta vs tors. theta energy: -58.148 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: 6, replica: 2 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -635.535179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.535179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.023903 (E_RNA) where: Base-Base interactions energy: -436.832 where: short stacking energy: -189.058 Base-Backbone interact. energy: -0.192 local terms energy: -198.999517 where: bonds (distance) C4'-P energy: -39.888 bonds (distance) P-C4' energy: -32.811 flat angles C4'-P-C4' energy: -49.839 flat angles P-C4'-P energy: -25.691 tors. eta vs tors. theta energy: -50.770 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -626.162411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.162411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.883549 (E_RNA) where: Base-Base interactions energy: -408.023 where: short stacking energy: -177.913 Base-Backbone interact. energy: -0.882 local terms energy: -217.979094 where: bonds (distance) C4'-P energy: -32.383 bonds (distance) P-C4' energy: -35.339 flat angles C4'-P-C4' energy: -53.902 flat angles P-C4'-P energy: -41.041 tors. eta vs tors. theta energy: -55.314 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: 8, replica: 7 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -603.642698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.642698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.201374 (E_RNA) where: Base-Base interactions energy: -410.555 where: short stacking energy: -175.279 Base-Backbone interact. energy: -0.435 local terms energy: -194.211292 where: bonds (distance) C4'-P energy: -41.399 bonds (distance) P-C4' energy: -36.594 flat angles C4'-P-C4' energy: -38.090 flat angles P-C4'-P energy: -27.815 tors. eta vs tors. theta energy: -50.314 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: 9, replica: 5 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -593.322309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.322309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.037084 (E_RNA) where: Base-Base interactions energy: -416.277 where: short stacking energy: -170.779 Base-Backbone interact. energy: -1.080 local terms energy: -176.680727 where: bonds (distance) C4'-P energy: -34.874 bonds (distance) P-C4' energy: -33.496 flat angles C4'-P-C4' energy: -45.492 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -45.383 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -589.208771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.208771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.426745 (E_RNA) where: Base-Base interactions energy: -406.135 where: short stacking energy: -161.710 Base-Backbone interact. energy: -0.153 local terms energy: -185.139544 where: bonds (distance) C4'-P energy: -29.506 bonds (distance) P-C4' energy: -43.187 flat angles C4'-P-C4' energy: -41.272 flat angles P-C4'-P energy: -27.061 tors. eta vs tors. theta energy: -44.114 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: 1, replica: 4 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -808.369334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.369334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.589848 (E_RNA) where: Base-Base interactions energy: -539.723 where: short stacking energy: -231.953 Base-Backbone interact. energy: -1.821 local terms energy: -268.046009 where: bonds (distance) C4'-P energy: -45.199 bonds (distance) P-C4' energy: -51.947 flat angles C4'-P-C4' energy: -52.061 flat angles P-C4'-P energy: -41.414 tors. eta vs tors. theta energy: -77.425 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: 2, replica: 8 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -795.738163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.738163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.026456 (E_RNA) where: Base-Base interactions energy: -561.981 where: short stacking energy: -221.772 Base-Backbone interact. energy: -0.071 local terms energy: -234.973985 where: bonds (distance) C4'-P energy: -43.433 bonds (distance) P-C4' energy: -45.677 flat angles C4'-P-C4' energy: -47.202 flat angles P-C4'-P energy: -30.287 tors. eta vs tors. theta energy: -68.376 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: 3, replica: 3 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -792.291238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.291238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.049285 (E_RNA) where: Base-Base interactions energy: -538.044 where: short stacking energy: -220.023 Base-Backbone interact. energy: -1.200 local terms energy: -253.805378 where: bonds (distance) C4'-P energy: -40.316 bonds (distance) P-C4' energy: -51.155 flat angles C4'-P-C4' energy: -53.346 flat angles P-C4'-P energy: -40.276 tors. eta vs tors. theta energy: -68.713 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -692.300921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.300921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.724916 (E_RNA) where: Base-Base interactions energy: -448.758 where: short stacking energy: -200.925 Base-Backbone interact. energy: -1.258 local terms energy: -242.708414 where: bonds (distance) C4'-P energy: -47.714 bonds (distance) P-C4' energy: -44.932 flat angles C4'-P-C4' energy: -51.581 flat angles P-C4'-P energy: -40.648 tors. eta vs tors. theta energy: -57.833 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -719.374804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.374804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.197301 (E_RNA) where: Base-Base interactions energy: -485.881 where: short stacking energy: -212.062 Base-Backbone interact. energy: -2.085 local terms energy: -232.231856 where: bonds (distance) C4'-P energy: -40.771 bonds (distance) P-C4' energy: -47.232 flat angles C4'-P-C4' energy: -46.742 flat angles P-C4'-P energy: -28.919 tors. eta vs tors. theta energy: -68.567 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: 6, replica: 9 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -631.555436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.555436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.444331 (E_RNA) where: Base-Base interactions energy: -418.369 where: short stacking energy: -187.364 Base-Backbone interact. energy: 0.887 local terms energy: -214.962552 where: bonds (distance) C4'-P energy: -44.764 bonds (distance) P-C4' energy: -38.601 flat angles C4'-P-C4' energy: -50.287 flat angles P-C4'-P energy: -28.449 tors. eta vs tors. theta energy: -52.862 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: 7, replica: 2 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -642.359923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.359923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.681584 (E_RNA) where: Base-Base interactions energy: -426.150 where: short stacking energy: -174.760 Base-Backbone interact. energy: -0.336 local terms energy: -217.195975 where: bonds (distance) C4'-P energy: -45.870 bonds (distance) P-C4' energy: -41.161 flat angles C4'-P-C4' energy: -43.846 flat angles P-C4'-P energy: -33.617 tors. eta vs tors. theta energy: -52.701 Dist. restrs. and SS energy: 1.322 (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: 5 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -614.453501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.453501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.294607 (E_RNA) where: Base-Base interactions energy: -417.043 where: short stacking energy: -168.330 Base-Backbone interact. energy: -0.622 local terms energy: -198.629920 where: bonds (distance) C4'-P energy: -41.965 bonds (distance) P-C4' energy: -42.496 flat angles C4'-P-C4' energy: -43.193 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -50.393 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: 9, replica: 7 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -596.119886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.119886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.170385 (E_RNA) where: Base-Base interactions energy: -387.643 where: short stacking energy: -164.667 Base-Backbone interact. energy: -1.135 local terms energy: -209.392500 where: bonds (distance) C4'-P energy: -44.844 bonds (distance) P-C4' energy: -34.581 flat angles C4'-P-C4' energy: -48.424 flat angles P-C4'-P energy: -31.034 tors. eta vs tors. theta energy: -50.508 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: 10, replica: 10 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -574.069976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.069976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.869379 (E_RNA) where: Base-Base interactions energy: -401.768 where: short stacking energy: -163.866 Base-Backbone interact. energy: -0.548 local terms energy: -172.553024 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -38.017 flat angles C4'-P-C4' energy: -40.904 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -44.766 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: 1, replica: 8 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -830.306646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.306646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.849864 (E_RNA) where: Base-Base interactions energy: -571.667 where: short stacking energy: -253.956 Base-Backbone interact. energy: -1.282 local terms energy: -259.901620 where: bonds (distance) C4'-P energy: -45.772 bonds (distance) P-C4' energy: -43.960 flat angles C4'-P-C4' energy: -50.014 flat angles P-C4'-P energy: -38.243 tors. eta vs tors. theta energy: -81.913 Dist. restrs. and SS energy: 2.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -806.263684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.263684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.846808 (E_RNA) where: Base-Base interactions energy: -552.813 where: short stacking energy: -231.867 Base-Backbone interact. energy: -1.844 local terms energy: -253.189925 where: bonds (distance) C4'-P energy: -36.393 bonds (distance) P-C4' energy: -50.827 flat angles C4'-P-C4' energy: -50.330 flat angles P-C4'-P energy: -37.890 tors. eta vs tors. theta energy: -77.750 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: 3, replica: 3 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -789.097148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.097148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.552288 (E_RNA) where: Base-Base interactions energy: -534.815 where: short stacking energy: -229.854 Base-Backbone interact. energy: -0.507 local terms energy: -255.230590 where: bonds (distance) C4'-P energy: -48.129 bonds (distance) P-C4' energy: -48.315 flat angles C4'-P-C4' energy: -51.096 flat angles P-C4'-P energy: -41.831 tors. eta vs tors. theta energy: -65.860 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: 6 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -703.778536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.778536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.897642 (E_RNA) where: Base-Base interactions energy: -465.684 where: short stacking energy: -208.193 Base-Backbone interact. energy: -0.730 local terms energy: -239.483825 where: bonds (distance) C4'-P energy: -49.301 bonds (distance) P-C4' energy: -45.139 flat angles C4'-P-C4' energy: -52.933 flat angles P-C4'-P energy: -26.441 tors. eta vs tors. theta energy: -65.669 Dist. restrs. and SS energy: 2.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -713.875903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.875903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.765590 (E_RNA) where: Base-Base interactions energy: -488.467 where: short stacking energy: -205.500 Base-Backbone interact. energy: 0.009 local terms energy: -226.307909 where: bonds (distance) C4'-P energy: -46.369 bonds (distance) P-C4' energy: -37.511 flat angles C4'-P-C4' energy: -47.889 flat angles P-C4'-P energy: -31.954 tors. eta vs tors. theta energy: -62.585 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -654.732453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.732453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.250132 (E_RNA) where: Base-Base interactions energy: -449.282 where: short stacking energy: -196.304 Base-Backbone interact. energy: -1.916 local terms energy: -205.052914 where: bonds (distance) C4'-P energy: -30.928 bonds (distance) P-C4' energy: -35.007 flat angles C4'-P-C4' energy: -50.943 flat angles P-C4'-P energy: -29.704 tors. eta vs tors. theta energy: -58.471 Dist. restrs. and SS energy: 1.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -642.194246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.194246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.459834 (E_RNA) where: Base-Base interactions energy: -426.612 where: short stacking energy: -174.032 Base-Backbone interact. energy: -0.252 local terms energy: -215.596353 where: bonds (distance) C4'-P energy: -38.720 bonds (distance) P-C4' energy: -42.133 flat angles C4'-P-C4' energy: -50.262 flat angles P-C4'-P energy: -32.571 tors. eta vs tors. theta energy: -51.910 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -609.574807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.574807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.913255 (E_RNA) where: Base-Base interactions energy: -411.441 where: short stacking energy: -172.717 Base-Backbone interact. energy: 2.705 local terms energy: -201.177817 where: bonds (distance) C4'-P energy: -37.251 bonds (distance) P-C4' energy: -36.611 flat angles C4'-P-C4' energy: -43.785 flat angles P-C4'-P energy: -30.976 tors. eta vs tors. theta energy: -52.554 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: 7 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -596.001056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.001056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.350199 (E_RNA) where: Base-Base interactions energy: -386.592 where: short stacking energy: -173.182 Base-Backbone interact. energy: -0.231 local terms energy: -212.527219 where: bonds (distance) C4'-P energy: -38.197 bonds (distance) P-C4' energy: -41.382 flat angles C4'-P-C4' energy: -39.462 flat angles P-C4'-P energy: -34.101 tors. eta vs tors. theta energy: -59.385 Dist. restrs. and SS energy: 3.349 (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: 10 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -578.089009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.089009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.023934 (E_RNA) where: Base-Base interactions energy: -390.158 where: short stacking energy: -168.556 Base-Backbone interact. energy: -0.421 local terms energy: -188.445771 where: bonds (distance) C4'-P energy: -35.121 bonds (distance) P-C4' energy: -30.893 flat angles C4'-P-C4' energy: -44.475 flat angles P-C4'-P energy: -37.028 tors. eta vs tors. theta energy: -40.928 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: 1, replica: 8 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -833.099723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.099723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.625064 (E_RNA) where: Base-Base interactions energy: -572.807 where: short stacking energy: -241.307 Base-Backbone interact. energy: 1.472 local terms energy: -262.289644 where: bonds (distance) C4'-P energy: -41.157 bonds (distance) P-C4' energy: -52.416 flat angles C4'-P-C4' energy: -58.753 flat angles P-C4'-P energy: -27.760 tors. eta vs tors. theta energy: -82.204 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -800.903157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.903157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.374248 (E_RNA) where: Base-Base interactions energy: -555.514 where: short stacking energy: -228.101 Base-Backbone interact. energy: -0.868 local terms energy: -245.992304 where: bonds (distance) C4'-P energy: -42.275 bonds (distance) P-C4' energy: -48.393 flat angles C4'-P-C4' energy: -53.576 flat angles P-C4'-P energy: -31.375 tors. eta vs tors. theta energy: -70.373 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: 3, replica: 4 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -783.492276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.492276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.994608 (E_RNA) where: Base-Base interactions energy: -540.452 where: short stacking energy: -224.598 Base-Backbone interact. energy: -0.043 local terms energy: -243.499606 where: bonds (distance) C4'-P energy: -51.132 bonds (distance) P-C4' energy: -47.700 flat angles C4'-P-C4' energy: -43.245 flat angles P-C4'-P energy: -35.400 tors. eta vs tors. theta energy: -66.023 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -721.959950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.959950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.842133 (E_RNA) where: Base-Base interactions energy: -499.171 where: short stacking energy: -211.288 Base-Backbone interact. energy: -0.759 local terms energy: -223.911778 where: bonds (distance) C4'-P energy: -43.115 bonds (distance) P-C4' energy: -40.738 flat angles C4'-P-C4' energy: -47.437 flat angles P-C4'-P energy: -30.732 tors. eta vs tors. theta energy: -61.889 Dist. restrs. and SS energy: 1.882 (S_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: 149 Temperature: 1.100000 Total energy: -702.126336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.126336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.043903 (E_RNA) where: Base-Base interactions energy: -478.145 where: short stacking energy: -206.374 Base-Backbone interact. energy: -0.198 local terms energy: -224.700289 where: bonds (distance) C4'-P energy: -37.888 bonds (distance) P-C4' energy: -48.076 flat angles C4'-P-C4' energy: -47.080 flat angles P-C4'-P energy: -33.598 tors. eta vs tors. theta energy: -58.059 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -669.192584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.192584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.231616 (E_RNA) where: Base-Base interactions energy: -453.603 where: short stacking energy: -189.396 Base-Backbone interact. energy: 0.158 local terms energy: -216.786526 where: bonds (distance) C4'-P energy: -40.572 bonds (distance) P-C4' energy: -43.964 flat angles C4'-P-C4' energy: -45.363 flat angles P-C4'-P energy: -26.363 tors. eta vs tors. theta energy: -60.524 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -638.142776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.142776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.954463 (E_RNA) where: Base-Base interactions energy: -430.368 where: short stacking energy: -174.655 Base-Backbone interact. energy: 0.015 local terms energy: -210.601522 where: bonds (distance) C4'-P energy: -35.818 bonds (distance) P-C4' energy: -44.378 flat angles C4'-P-C4' energy: -44.729 flat angles P-C4'-P energy: -29.197 tors. eta vs tors. theta energy: -56.480 Dist. restrs. and SS energy: 2.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -615.043969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.043969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.680864 (E_RNA) where: Base-Base interactions energy: -409.662 where: short stacking energy: -182.505 Base-Backbone interact. energy: 0.170 local terms energy: -207.189161 where: bonds (distance) C4'-P energy: -42.412 bonds (distance) P-C4' energy: -42.246 flat angles C4'-P-C4' energy: -35.357 flat angles P-C4'-P energy: -32.746 tors. eta vs tors. theta energy: -54.428 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: 9, replica: 2 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -601.443545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.443545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.105104 (E_RNA) where: Base-Base interactions energy: -411.984 where: short stacking energy: -166.333 Base-Backbone interact. energy: 2.275 local terms energy: -192.396112 where: bonds (distance) C4'-P energy: -33.729 bonds (distance) P-C4' energy: -36.113 flat angles C4'-P-C4' energy: -46.957 flat angles P-C4'-P energy: -26.799 tors. eta vs tors. theta energy: -48.798 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: 149 Temperature: 1.350000 Total energy: -575.168535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.168535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.331396 (E_RNA) where: Base-Base interactions energy: -380.694 where: short stacking energy: -162.154 Base-Backbone interact. energy: -0.336 local terms energy: -195.301410 where: bonds (distance) C4'-P energy: -43.215 bonds (distance) P-C4' energy: -43.510 flat angles C4'-P-C4' energy: -41.798 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -46.149 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: 1, replica: 8 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -836.219030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.219030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.424385 (E_RNA) where: Base-Base interactions energy: -585.362 where: short stacking energy: -246.584 Base-Backbone interact. energy: -0.289 local terms energy: -251.773270 where: bonds (distance) C4'-P energy: -39.786 bonds (distance) P-C4' energy: -50.351 flat angles C4'-P-C4' energy: -55.726 flat angles P-C4'-P energy: -26.740 tors. eta vs tors. theta energy: -79.170 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -798.860683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.860683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.720395 (E_RNA) where: Base-Base interactions energy: -554.167 where: short stacking energy: -222.469 Base-Backbone interact. energy: -0.614 local terms energy: -244.939781 where: bonds (distance) C4'-P energy: -43.576 bonds (distance) P-C4' energy: -45.193 flat angles C4'-P-C4' energy: -55.991 flat angles P-C4'-P energy: -32.708 tors. eta vs tors. theta energy: -67.471 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: 3, replica: 4 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -762.092844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.092844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.294859 (E_RNA) where: Base-Base interactions energy: -511.003 where: short stacking energy: -220.445 Base-Backbone interact. energy: -0.401 local terms energy: -252.891232 where: bonds (distance) C4'-P energy: -41.674 bonds (distance) P-C4' energy: -51.296 flat angles C4'-P-C4' energy: -49.077 flat angles P-C4'-P energy: -33.939 tors. eta vs tors. theta energy: -76.905 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: 4, replica: 1 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -747.320173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.320173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.087894 (E_RNA) where: Base-Base interactions energy: -516.156 where: short stacking energy: -224.962 Base-Backbone interact. energy: -0.881 local terms energy: -231.050470 where: bonds (distance) C4'-P energy: -37.489 bonds (distance) P-C4' energy: -41.913 flat angles C4'-P-C4' energy: -53.784 flat angles P-C4'-P energy: -32.562 tors. eta vs tors. theta energy: -65.302 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: 5, replica: 5 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -697.689073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.689073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.335472 (E_RNA) where: Base-Base interactions energy: -479.883 where: short stacking energy: -202.804 Base-Backbone interact. energy: 0.704 local terms energy: -219.156718 where: bonds (distance) C4'-P energy: -43.935 bonds (distance) P-C4' energy: -43.348 flat angles C4'-P-C4' energy: -36.200 flat angles P-C4'-P energy: -33.664 tors. eta vs tors. theta energy: -62.011 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: 6 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -665.965672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.965672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.554317 (E_RNA) where: Base-Base interactions energy: -445.099 where: short stacking energy: -194.717 Base-Backbone interact. energy: -0.267 local terms energy: -222.189006 where: bonds (distance) C4'-P energy: -39.020 bonds (distance) P-C4' energy: -48.117 flat angles C4'-P-C4' energy: -40.159 flat angles P-C4'-P energy: -31.133 tors. eta vs tors. theta energy: -63.760 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: 7, replica: 9 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -639.459502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.459502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.446579 (E_RNA) where: Base-Base interactions energy: -418.773 where: short stacking energy: -186.450 Base-Backbone interact. energy: 5.598 local terms energy: -227.272204 where: bonds (distance) C4'-P energy: -35.517 bonds (distance) P-C4' energy: -40.966 flat angles C4'-P-C4' energy: -54.664 flat angles P-C4'-P energy: -34.431 tors. eta vs tors. theta energy: -61.693 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: 8, replica: 7 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -613.067535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.067535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.778310 (E_RNA) where: Base-Base interactions energy: -404.235 where: short stacking energy: -177.424 Base-Backbone interact. energy: 0.229 local terms energy: -209.772802 where: bonds (distance) C4'-P energy: -38.906 bonds (distance) P-C4' energy: -45.889 flat angles C4'-P-C4' energy: -47.257 flat angles P-C4'-P energy: -30.334 tors. eta vs tors. theta energy: -47.387 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -617.311240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.311240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.665041 (E_RNA) where: Base-Base interactions energy: -415.822 where: short stacking energy: -181.826 Base-Backbone interact. energy: 1.408 local terms energy: -203.250855 where: bonds (distance) C4'-P energy: -43.437 bonds (distance) P-C4' energy: -39.343 flat angles C4'-P-C4' energy: -43.181 flat angles P-C4'-P energy: -26.580 tors. eta vs tors. theta energy: -50.710 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: 10, replica: 2 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -567.936488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.936488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.001413 (E_RNA) where: Base-Base interactions energy: -393.512 where: short stacking energy: -155.100 Base-Backbone interact. energy: 0.119 local terms energy: -175.608894 where: bonds (distance) C4'-P energy: -39.948 bonds (distance) P-C4' energy: -34.867 flat angles C4'-P-C4' energy: -41.140 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -39.863 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -839.822611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.822611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.263444 (E_RNA) where: Base-Base interactions energy: -574.850 where: short stacking energy: -247.305 Base-Backbone interact. energy: -1.157 local terms energy: -265.256658 where: bonds (distance) C4'-P energy: -49.348 bonds (distance) P-C4' energy: -44.584 flat angles C4'-P-C4' energy: -51.064 flat angles P-C4'-P energy: -37.214 tors. eta vs tors. theta energy: -83.047 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: 2, replica: 3 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -811.189338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.189338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.617297 (E_RNA) where: Base-Base interactions energy: -556.700 where: short stacking energy: -235.473 Base-Backbone interact. energy: -1.517 local terms energy: -253.400522 where: bonds (distance) C4'-P energy: -51.225 bonds (distance) P-C4' energy: -45.825 flat angles C4'-P-C4' energy: -51.165 flat angles P-C4'-P energy: -37.400 tors. eta vs tors. theta energy: -67.785 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: 3, replica: 4 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -770.783061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.783061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.907882 (E_RNA) where: Base-Base interactions energy: -533.797 where: short stacking energy: -237.760 Base-Backbone interact. energy: -0.503 local terms energy: -238.608120 where: bonds (distance) C4'-P energy: -41.396 bonds (distance) P-C4' energy: -48.993 flat angles C4'-P-C4' energy: -49.404 flat angles P-C4'-P energy: -28.504 tors. eta vs tors. theta energy: -70.310 Dist. restrs. and SS energy: 2.125 (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: 1 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -766.391283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.391283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.260710 (E_RNA) where: Base-Base interactions energy: -524.178 where: short stacking energy: -225.791 Base-Backbone interact. energy: -1.858 local terms energy: -241.224724 where: bonds (distance) C4'-P energy: -40.209 bonds (distance) P-C4' energy: -46.230 flat angles C4'-P-C4' energy: -44.119 flat angles P-C4'-P energy: -41.138 tors. eta vs tors. theta energy: -69.530 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: 5, replica: 5 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -695.046995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.046995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.262645 (E_RNA) where: Base-Base interactions energy: -479.463 where: short stacking energy: -192.092 Base-Backbone interact. energy: -1.218 local terms energy: -215.582004 where: bonds (distance) C4'-P energy: -41.218 bonds (distance) P-C4' energy: -39.401 flat angles C4'-P-C4' energy: -50.210 flat angles P-C4'-P energy: -33.144 tors. eta vs tors. theta energy: -51.608 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: 6 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -650.245678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.245678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.907211 (E_RNA) where: Base-Base interactions energy: -433.138 where: short stacking energy: -190.105 Base-Backbone interact. energy: -1.148 local terms energy: -217.621618 where: bonds (distance) C4'-P energy: -46.906 bonds (distance) P-C4' energy: -41.789 flat angles C4'-P-C4' energy: -50.637 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -54.323 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: 7, replica: 9 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -635.360246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.360246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.982720 (E_RNA) where: Base-Base interactions energy: -436.354 where: short stacking energy: -194.382 Base-Backbone interact. energy: -0.444 local terms energy: -199.184706 where: bonds (distance) C4'-P energy: -43.147 bonds (distance) P-C4' energy: -38.450 flat angles C4'-P-C4' energy: -35.550 flat angles P-C4'-P energy: -29.123 tors. eta vs tors. theta energy: -52.915 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: 7 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -605.318902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.318902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.763685 (E_RNA) where: Base-Base interactions energy: -407.390 where: short stacking energy: -167.754 Base-Backbone interact. energy: -0.694 local terms energy: -198.680191 where: bonds (distance) C4'-P energy: -33.029 bonds (distance) P-C4' energy: -37.192 flat angles C4'-P-C4' energy: -48.598 flat angles P-C4'-P energy: -30.296 tors. eta vs tors. theta energy: -49.564 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: 9, replica: 10 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -595.998347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.998347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.537681 (E_RNA) where: Base-Base interactions energy: -401.100 where: short stacking energy: -163.843 Base-Backbone interact. energy: -0.143 local terms energy: -195.294731 where: bonds (distance) C4'-P energy: -34.310 bonds (distance) P-C4' energy: -41.003 flat angles C4'-P-C4' energy: -48.213 flat angles P-C4'-P energy: -31.071 tors. eta vs tors. theta energy: -40.697 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: 10, replica: 2 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -584.063742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.063742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.783176 (E_RNA) where: Base-Base interactions energy: -405.744 where: short stacking energy: -167.610 Base-Backbone interact. energy: 1.367 local terms energy: -181.406374 where: bonds (distance) C4'-P energy: -31.199 bonds (distance) P-C4' energy: -35.918 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -28.253 tors. eta vs tors. theta energy: -54.796 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: 1, replica: 3 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -834.311937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.311937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.164543 (E_RNA) where: Base-Base interactions energy: -572.780 where: short stacking energy: -260.584 Base-Backbone interact. energy: -0.722 local terms energy: -261.662783 where: bonds (distance) C4'-P energy: -47.279 bonds (distance) P-C4' energy: -48.789 flat angles C4'-P-C4' energy: -54.746 flat angles P-C4'-P energy: -34.930 tors. eta vs tors. theta energy: -75.918 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: 2, replica: 8 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -828.592187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.592187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.537329 (E_RNA) where: Base-Base interactions energy: -569.691 where: short stacking energy: -247.464 Base-Backbone interact. energy: -1.448 local terms energy: -258.398280 where: bonds (distance) C4'-P energy: -45.655 bonds (distance) P-C4' energy: -52.796 flat angles C4'-P-C4' energy: -56.689 flat angles P-C4'-P energy: -26.636 tors. eta vs tors. theta energy: -76.623 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: 3, replica: 1 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -786.231167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.231167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.640046 (E_RNA) where: Base-Base interactions energy: -535.367 where: short stacking energy: -231.429 Base-Backbone interact. energy: -0.068 local terms energy: -253.204807 where: bonds (distance) C4'-P energy: -47.423 bonds (distance) P-C4' energy: -46.805 flat angles C4'-P-C4' energy: -51.936 flat angles P-C4'-P energy: -35.462 tors. eta vs tors. theta energy: -71.579 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: 4, replica: 4 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -762.735521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.735521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.098129 (E_RNA) where: Base-Base interactions energy: -511.750 where: short stacking energy: -220.141 Base-Backbone interact. energy: -2.699 local terms energy: -249.649111 where: bonds (distance) C4'-P energy: -46.288 bonds (distance) P-C4' energy: -44.788 flat angles C4'-P-C4' energy: -56.945 flat angles P-C4'-P energy: -36.945 tors. eta vs tors. theta energy: -64.684 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: 5, replica: 5 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -685.105660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.105660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.328862 (E_RNA) where: Base-Base interactions energy: -467.981 where: short stacking energy: -184.025 Base-Backbone interact. energy: -0.867 local terms energy: -217.481466 where: bonds (distance) C4'-P energy: -44.215 bonds (distance) P-C4' energy: -44.676 flat angles C4'-P-C4' energy: -39.025 flat angles P-C4'-P energy: -32.757 tors. eta vs tors. theta energy: -56.808 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: 152 Temperature: 1.150000 Total energy: -635.923921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.923921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.722384 (E_RNA) where: Base-Base interactions energy: -422.855 where: short stacking energy: -170.285 Base-Backbone interact. energy: 1.101 local terms energy: -216.968238 where: bonds (distance) C4'-P energy: -41.761 bonds (distance) P-C4' energy: -40.679 flat angles C4'-P-C4' energy: -46.007 flat angles P-C4'-P energy: -39.564 tors. eta vs tors. theta energy: -48.957 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: 9 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -619.646127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.646127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.164501 (E_RNA) where: Base-Base interactions energy: -418.300 where: short stacking energy: -167.247 Base-Backbone interact. energy: -0.619 local terms energy: -201.245277 where: bonds (distance) C4'-P energy: -46.367 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -47.273 flat angles P-C4'-P energy: -32.575 tors. eta vs tors. theta energy: -47.978 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -595.594020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.594020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.997802 (E_RNA) where: Base-Base interactions energy: -388.464 where: short stacking energy: -155.950 Base-Backbone interact. energy: 1.446 local terms energy: -210.980223 where: bonds (distance) C4'-P energy: -45.203 bonds (distance) P-C4' energy: -46.919 flat angles C4'-P-C4' energy: -44.060 flat angles P-C4'-P energy: -32.251 tors. eta vs tors. theta energy: -42.548 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: 9, replica: 2 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -606.944594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.944594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.569302 (E_RNA) where: Base-Base interactions energy: -411.094 where: short stacking energy: -169.089 Base-Backbone interact. energy: -1.261 local terms energy: -196.214835 where: bonds (distance) C4'-P energy: -36.803 bonds (distance) P-C4' energy: -39.312 flat angles C4'-P-C4' energy: -34.585 flat angles P-C4'-P energy: -30.879 tors. eta vs tors. theta energy: -54.636 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: 10, replica: 10 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -564.477103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.477103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.749957 (E_RNA) where: Base-Base interactions energy: -376.428 where: short stacking energy: -164.550 Base-Backbone interact. energy: -0.625 local terms energy: -188.696612 where: bonds (distance) C4'-P energy: -32.740 bonds (distance) P-C4' energy: -39.777 flat angles C4'-P-C4' energy: -41.192 flat angles P-C4'-P energy: -30.058 tors. eta vs tors. theta energy: -44.930 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: 1, replica: 3 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -821.063392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.063392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.642712 (E_RNA) where: Base-Base interactions energy: -568.321 where: short stacking energy: -235.290 Base-Backbone interact. energy: -0.989 local terms energy: -252.333310 where: bonds (distance) C4'-P energy: -45.086 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -54.081 flat angles P-C4'-P energy: -34.682 tors. eta vs tors. theta energy: -71.225 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: 2, replica: 8 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -817.985681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.985681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.588714 (E_RNA) where: Base-Base interactions energy: -561.384 where: short stacking energy: -231.776 Base-Backbone interact. energy: -0.373 local terms energy: -256.831709 where: bonds (distance) C4'-P energy: -46.734 bonds (distance) P-C4' energy: -51.656 flat angles C4'-P-C4' energy: -52.392 flat angles P-C4'-P energy: -32.892 tors. eta vs tors. theta energy: -73.157 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: 3, replica: 1 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -776.662996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.662996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.298012 (E_RNA) where: Base-Base interactions energy: -524.260 where: short stacking energy: -232.130 Base-Backbone interact. energy: -1.176 local terms energy: -253.862319 where: bonds (distance) C4'-P energy: -51.221 bonds (distance) P-C4' energy: -45.696 flat angles C4'-P-C4' energy: -46.707 flat angles P-C4'-P energy: -33.661 tors. eta vs tors. theta energy: -76.576 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: 4, replica: 4 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -754.781780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.781780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.678277 (E_RNA) where: Base-Base interactions energy: -506.590 where: short stacking energy: -223.563 Base-Backbone interact. energy: -1.507 local terms energy: -248.581586 where: bonds (distance) C4'-P energy: -45.467 bonds (distance) P-C4' energy: -50.015 flat angles C4'-P-C4' energy: -47.360 flat angles P-C4'-P energy: -32.577 tors. eta vs tors. theta energy: -73.162 Dist. restrs. and SS energy: 1.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -692.487439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.487439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.062376 (E_RNA) where: Base-Base interactions energy: -479.706 where: short stacking energy: -195.896 Base-Backbone interact. energy: 0.444 local terms energy: -214.800482 where: bonds (distance) C4'-P energy: -44.519 bonds (distance) P-C4' energy: -37.364 flat angles C4'-P-C4' energy: -44.804 flat angles P-C4'-P energy: -31.680 tors. eta vs tors. theta energy: -56.434 Dist. restrs. and SS energy: 1.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -640.847418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.847418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.726179 (E_RNA) where: Base-Base interactions energy: -435.509 where: short stacking energy: -178.658 Base-Backbone interact. energy: 0.904 local terms energy: -207.121226 where: bonds (distance) C4'-P energy: -39.657 bonds (distance) P-C4' energy: -51.022 flat angles C4'-P-C4' energy: -48.065 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -49.010 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -629.942260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.942260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.335055 (E_RNA) where: Base-Base interactions energy: -414.219 where: short stacking energy: -182.159 Base-Backbone interact. energy: -0.749 local terms energy: -215.367853 where: bonds (distance) C4'-P energy: -43.190 bonds (distance) P-C4' energy: -45.862 flat angles C4'-P-C4' energy: -50.069 flat angles P-C4'-P energy: -28.041 tors. eta vs tors. theta energy: -48.206 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: 8, replica: 7 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -647.836459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.836459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.729536 (E_RNA) where: Base-Base interactions energy: -424.610 where: short stacking energy: -181.518 Base-Backbone interact. energy: -0.171 local terms energy: -223.948864 where: bonds (distance) C4'-P energy: -44.807 bonds (distance) P-C4' energy: -41.248 flat angles C4'-P-C4' energy: -48.805 flat angles P-C4'-P energy: -33.819 tors. eta vs tors. theta energy: -55.269 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -593.741701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.741701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.507467 (E_RNA) where: Base-Base interactions energy: -402.682 where: short stacking energy: -173.522 Base-Backbone interact. energy: -0.865 local terms energy: -191.960122 where: bonds (distance) C4'-P energy: -37.009 bonds (distance) P-C4' energy: -42.731 flat angles C4'-P-C4' energy: -35.949 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -52.607 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: 10, replica: 10 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -594.958217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.958217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.081970 (E_RNA) where: Base-Base interactions energy: -397.244 where: short stacking energy: -163.625 Base-Backbone interact. energy: -0.551 local terms energy: -198.286746 where: bonds (distance) C4'-P energy: -40.804 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -44.977 flat angles P-C4'-P energy: -30.506 tors. eta vs tors. theta energy: -54.789 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -836.344063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.344063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.406301 (E_RNA) where: Base-Base interactions energy: -582.886 where: short stacking energy: -248.683 Base-Backbone interact. energy: -0.876 local terms energy: -253.644130 where: bonds (distance) C4'-P energy: -42.042 bonds (distance) P-C4' energy: -51.796 flat angles C4'-P-C4' energy: -56.765 flat angles P-C4'-P energy: -26.931 tors. eta vs tors. theta energy: -76.110 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -800.487797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.487797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.540750 (E_RNA) where: Base-Base interactions energy: -551.186 where: short stacking energy: -233.605 Base-Backbone interact. energy: -0.334 local terms energy: -250.020536 where: bonds (distance) C4'-P energy: -50.699 bonds (distance) P-C4' energy: -43.601 flat angles C4'-P-C4' energy: -48.810 flat angles P-C4'-P energy: -38.443 tors. eta vs tors. theta energy: -68.469 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: 3, replica: 1 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -759.933180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.933180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.289090 (E_RNA) where: Base-Base interactions energy: -524.705 where: short stacking energy: -229.686 Base-Backbone interact. energy: 0.859 local terms energy: -237.443324 where: bonds (distance) C4'-P energy: -40.899 bonds (distance) P-C4' energy: -43.726 flat angles C4'-P-C4' energy: -52.928 flat angles P-C4'-P energy: -31.242 tors. eta vs tors. theta energy: -68.648 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: 4, replica: 4 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -760.939058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.939058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.137063 (E_RNA) where: Base-Base interactions energy: -537.257 where: short stacking energy: -210.265 Base-Backbone interact. energy: -1.146 local terms energy: -223.733369 where: bonds (distance) C4'-P energy: -42.448 bonds (distance) P-C4' energy: -41.530 flat angles C4'-P-C4' energy: -48.029 flat angles P-C4'-P energy: -29.307 tors. eta vs tors. theta energy: -62.419 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: 5, replica: 5 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -679.744784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.744784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.901040 (E_RNA) where: Base-Base interactions energy: -452.448 where: short stacking energy: -182.189 Base-Backbone interact. energy: -0.832 local terms energy: -227.621255 where: bonds (distance) C4'-P energy: -39.318 bonds (distance) P-C4' energy: -45.766 flat angles C4'-P-C4' energy: -51.034 flat angles P-C4'-P energy: -36.272 tors. eta vs tors. theta energy: -55.231 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: 6, replica: 9 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -629.666402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.666402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.686363 (E_RNA) where: Base-Base interactions energy: -412.709 where: short stacking energy: -184.836 Base-Backbone interact. energy: -1.060 local terms energy: -216.917367 where: bonds (distance) C4'-P energy: -44.264 bonds (distance) P-C4' energy: -41.891 flat angles C4'-P-C4' energy: -49.964 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -55.159 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: 7, replica: 7 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -660.165700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.165700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.339115 (E_RNA) where: Base-Base interactions energy: -436.927 where: short stacking energy: -186.708 Base-Backbone interact. energy: -0.346 local terms energy: -224.066610 where: bonds (distance) C4'-P energy: -42.918 bonds (distance) P-C4' energy: -45.385 flat angles C4'-P-C4' energy: -50.078 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -63.371 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: 8, replica: 6 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -639.180140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.180140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.951276 (E_RNA) where: Base-Base interactions energy: -426.421 where: short stacking energy: -188.438 Base-Backbone interact. energy: -0.583 local terms energy: -212.947302 where: bonds (distance) C4'-P energy: -45.561 bonds (distance) P-C4' energy: -45.382 flat angles C4'-P-C4' energy: -45.142 flat angles P-C4'-P energy: -28.963 tors. eta vs tors. theta energy: -47.899 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: 9, replica: 10 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -615.056914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.056914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.110586 (E_RNA) where: Base-Base interactions energy: -421.135 where: short stacking energy: -190.446 Base-Backbone interact. energy: 0.705 local terms energy: -196.680720 where: bonds (distance) C4'-P energy: -40.009 bonds (distance) P-C4' energy: -43.081 flat angles C4'-P-C4' energy: -39.798 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -49.700 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: 10, replica: 2 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -585.196070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.196070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.487583 (E_RNA) where: Base-Base interactions energy: -384.330 where: short stacking energy: -164.118 Base-Backbone interact. energy: -0.498 local terms energy: -203.659516 where: bonds (distance) C4'-P energy: -45.486 bonds (distance) P-C4' energy: -38.864 flat angles C4'-P-C4' energy: -44.009 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -49.943 Dist. restrs. and SS energy: 3.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -841.076896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.076896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.423463 (E_RNA) where: Base-Base interactions energy: -577.424 where: short stacking energy: -244.240 Base-Backbone interact. energy: -2.072 local terms energy: -263.927065 where: bonds (distance) C4'-P energy: -43.277 bonds (distance) P-C4' energy: -50.941 flat angles C4'-P-C4' energy: -51.386 flat angles P-C4'-P energy: -38.015 tors. eta vs tors. theta energy: -80.308 Dist. restrs. and SS energy: 2.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -804.908818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.908818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.750877 (E_RNA) where: Base-Base interactions energy: -562.943 where: short stacking energy: -236.094 Base-Backbone interact. energy: -1.876 local terms energy: -240.931835 where: bonds (distance) C4'-P energy: -42.759 bonds (distance) P-C4' energy: -46.138 flat angles C4'-P-C4' energy: -49.429 flat angles P-C4'-P energy: -32.505 tors. eta vs tors. theta energy: -70.101 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: 3, replica: 1 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -768.255406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.255406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.342660 (E_RNA) where: Base-Base interactions energy: -519.100 where: short stacking energy: -220.892 Base-Backbone interact. energy: -0.568 local terms energy: -249.675070 where: bonds (distance) C4'-P energy: -50.038 bonds (distance) P-C4' energy: -50.093 flat angles C4'-P-C4' energy: -50.010 flat angles P-C4'-P energy: -32.527 tors. eta vs tors. theta energy: -67.008 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: 4, replica: 4 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -746.011944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.011944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.535044 (E_RNA) where: Base-Base interactions energy: -503.208 where: short stacking energy: -208.633 Base-Backbone interact. energy: -0.690 local terms energy: -242.637677 where: bonds (distance) C4'-P energy: -45.999 bonds (distance) P-C4' energy: -38.001 flat angles C4'-P-C4' energy: -48.683 flat angles P-C4'-P energy: -38.733 tors. eta vs tors. theta energy: -71.222 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: 5, replica: 5 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -685.450867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.450867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.083137 (E_RNA) where: Base-Base interactions energy: -469.809 where: short stacking energy: -198.392 Base-Backbone interact. energy: -0.478 local terms energy: -215.795868 where: bonds (distance) C4'-P energy: -40.677 bonds (distance) P-C4' energy: -44.443 flat angles C4'-P-C4' energy: -41.408 flat angles P-C4'-P energy: -31.006 tors. eta vs tors. theta energy: -58.262 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: 155 Temperature: 1.150000 Total energy: -678.067563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.067563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.606581 (E_RNA) where: Base-Base interactions energy: -453.695 where: short stacking energy: -181.723 Base-Backbone interact. energy: -0.729 local terms energy: -225.182848 where: bonds (distance) C4'-P energy: -44.629 bonds (distance) P-C4' energy: -49.773 flat angles C4'-P-C4' energy: -46.090 flat angles P-C4'-P energy: -31.469 tors. eta vs tors. theta energy: -53.222 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: 9 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -606.553666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.553666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.469721 (E_RNA) where: Base-Base interactions energy: -414.707 where: short stacking energy: -181.032 Base-Backbone interact. energy: 1.337 local terms energy: -196.099751 where: bonds (distance) C4'-P energy: -31.729 bonds (distance) P-C4' energy: -37.316 flat angles C4'-P-C4' energy: -40.277 flat angles P-C4'-P energy: -39.201 tors. eta vs tors. theta energy: -47.577 Dist. restrs. and SS energy: 2.916 (S_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: 155 Temperature: 1.250000 Total energy: -618.801516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.801516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.863830 (E_RNA) where: Base-Base interactions energy: -410.493 where: short stacking energy: -184.962 Base-Backbone interact. energy: 1.324 local terms energy: -211.694309 where: bonds (distance) C4'-P energy: -36.561 bonds (distance) P-C4' energy: -39.499 flat angles C4'-P-C4' energy: -47.426 flat angles P-C4'-P energy: -33.509 tors. eta vs tors. theta energy: -54.699 Dist. restrs. and SS energy: 2.062 (S_DIST_RNA) chem. 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: -605.226854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.226854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.067946 (E_RNA) where: Base-Base interactions energy: -404.890 where: short stacking energy: -168.727 Base-Backbone interact. energy: -0.295 local terms energy: -201.882888 where: bonds (distance) C4'-P energy: -44.571 bonds (distance) P-C4' energy: -38.175 flat angles C4'-P-C4' energy: -41.132 flat angles P-C4'-P energy: -31.245 tors. eta vs tors. theta energy: -46.760 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: 10, replica: 2 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -579.986038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.986038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.543304 (E_RNA) where: Base-Base interactions energy: -392.313 where: short stacking energy: -167.081 Base-Backbone interact. energy: -0.173 local terms energy: -189.057182 where: bonds (distance) C4'-P energy: -39.400 bonds (distance) P-C4' energy: -37.928 flat angles C4'-P-C4' energy: -44.828 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -44.720 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: 1, replica: 3 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -807.512134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.512134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.316725 (E_RNA) where: Base-Base interactions energy: -555.811 where: short stacking energy: -238.142 Base-Backbone interact. energy: 0.202 local terms energy: -252.708621 where: bonds (distance) C4'-P energy: -49.879 bonds (distance) P-C4' energy: -41.451 flat angles C4'-P-C4' energy: -51.778 flat angles P-C4'-P energy: -40.755 tors. eta vs tors. theta energy: -68.846 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: 2, replica: 8 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -824.347999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.347999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.331242 (E_RNA) where: Base-Base interactions energy: -565.327 where: short stacking energy: -237.924 Base-Backbone interact. energy: 0.706 local terms energy: -260.710810 where: bonds (distance) C4'-P energy: -46.122 bonds (distance) P-C4' energy: -48.722 flat angles C4'-P-C4' energy: -58.401 flat angles P-C4'-P energy: -30.501 tors. eta vs tors. theta energy: -76.965 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: 4 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -778.105201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.105201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.839428 (E_RNA) where: Base-Base interactions energy: -531.138 where: short stacking energy: -227.084 Base-Backbone interact. energy: -0.188 local terms energy: -247.513005 where: bonds (distance) C4'-P energy: -47.971 bonds (distance) P-C4' energy: -49.854 flat angles C4'-P-C4' energy: -48.893 flat angles P-C4'-P energy: -31.385 tors. eta vs tors. theta energy: -69.410 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -740.556288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.556288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.418364 (E_RNA) where: Base-Base interactions energy: -505.269 where: short stacking energy: -208.983 Base-Backbone interact. energy: -0.360 local terms energy: -237.789651 where: bonds (distance) C4'-P energy: -48.080 bonds (distance) P-C4' energy: -49.070 flat angles C4'-P-C4' energy: -50.290 flat angles P-C4'-P energy: -32.761 tors. eta vs tors. theta energy: -57.589 Dist. restrs. and SS energy: 2.862 (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: 5 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -688.482811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.482811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.479807 (E_RNA) where: Base-Base interactions energy: -461.842 where: short stacking energy: -197.310 Base-Backbone interact. energy: 1.354 local terms energy: -228.991694 where: bonds (distance) C4'-P energy: -38.026 bonds (distance) P-C4' energy: -47.245 flat angles C4'-P-C4' energy: -47.352 flat angles P-C4'-P energy: -35.626 tors. eta vs tors. theta energy: -60.744 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: 7 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -682.611663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.611663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.911043 (E_RNA) where: Base-Base interactions energy: -467.529 where: short stacking energy: -204.199 Base-Backbone interact. energy: -0.680 local terms energy: -215.702798 where: bonds (distance) C4'-P energy: -41.845 bonds (distance) P-C4' energy: -45.550 flat angles C4'-P-C4' energy: -41.787 flat angles P-C4'-P energy: -31.058 tors. eta vs tors. theta energy: -55.463 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -621.641935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.641935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.008804 (E_RNA) where: Base-Base interactions energy: -410.226 where: short stacking energy: -190.070 Base-Backbone interact. energy: -0.971 local terms energy: -211.812256 where: bonds (distance) C4'-P energy: -45.237 bonds (distance) P-C4' energy: -37.744 flat angles C4'-P-C4' energy: -50.115 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -56.740 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: 9 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -598.969045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.969045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.526119 (E_RNA) where: Base-Base interactions energy: -415.896 where: short stacking energy: -174.627 Base-Backbone interact. energy: -1.386 local terms energy: -183.243474 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -48.214 flat angles C4'-P-C4' energy: -48.014 flat angles P-C4'-P energy: -14.696 tors. eta vs tors. theta energy: -44.790 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: 9, replica: 2 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -620.319318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.319318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.812320 (E_RNA) where: Base-Base interactions energy: -415.240 where: short stacking energy: -172.908 Base-Backbone interact. energy: -1.300 local terms energy: -206.272398 where: bonds (distance) C4'-P energy: -47.454 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -40.686 flat angles P-C4'-P energy: -35.040 tors. eta vs tors. theta energy: -53.702 Dist. restrs. and SS energy: 2.493 (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: 6 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -614.554297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.554297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.668939 (E_RNA) where: Base-Base interactions energy: -402.429 where: short stacking energy: -170.250 Base-Backbone interact. energy: -0.426 local terms energy: -214.813272 where: bonds (distance) C4'-P energy: -47.045 bonds (distance) P-C4' energy: -44.425 flat angles C4'-P-C4' energy: -39.335 flat angles P-C4'-P energy: -27.674 tors. eta vs tors. theta energy: -56.336 Dist. restrs. and SS energy: 3.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -830.826866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.826866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.327989 (E_RNA) where: Base-Base interactions energy: -564.871 where: short stacking energy: -234.381 Base-Backbone interact. energy: -1.331 local terms energy: -265.125584 where: bonds (distance) C4'-P energy: -49.380 bonds (distance) P-C4' energy: -47.663 flat angles C4'-P-C4' energy: -54.739 flat angles P-C4'-P energy: -39.593 tors. eta vs tors. theta energy: -73.751 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -818.461733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.461733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.187099 (E_RNA) where: Base-Base interactions energy: -556.155 where: short stacking energy: -243.335 Base-Backbone interact. energy: -0.578 local terms energy: -262.454377 where: bonds (distance) C4'-P energy: -51.809 bonds (distance) P-C4' energy: -48.627 flat angles C4'-P-C4' energy: -49.825 flat angles P-C4'-P energy: -38.322 tors. eta vs tors. theta energy: -73.871 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: 3, replica: 4 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -793.009879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.009879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.217117 (E_RNA) where: Base-Base interactions energy: -553.049 where: short stacking energy: -220.270 Base-Backbone interact. energy: -0.101 local terms energy: -241.066437 where: bonds (distance) C4'-P energy: -43.308 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -56.366 flat angles P-C4'-P energy: -39.396 tors. eta vs tors. theta energy: -73.785 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: 4, replica: 1 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -761.534846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.534846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.522188 (E_RNA) where: Base-Base interactions energy: -532.717 where: short stacking energy: -207.628 Base-Backbone interact. energy: -0.689 local terms energy: -230.115783 where: bonds (distance) C4'-P energy: -47.782 bonds (distance) P-C4' energy: -35.417 flat angles C4'-P-C4' energy: -52.683 flat angles P-C4'-P energy: -31.100 tors. eta vs tors. theta energy: -63.134 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: 5, replica: 5 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -722.548595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.548595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.624454 (E_RNA) where: Base-Base interactions energy: -506.361 where: short stacking energy: -201.511 Base-Backbone interact. energy: 0.955 local terms energy: -218.218351 where: bonds (distance) C4'-P energy: -42.214 bonds (distance) P-C4' energy: -40.887 flat angles C4'-P-C4' energy: -44.897 flat angles P-C4'-P energy: -36.484 tors. eta vs tors. theta energy: -53.736 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: 6, replica: 7 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -689.467989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.467989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.683655 (E_RNA) where: Base-Base interactions energy: -478.716 where: short stacking energy: -204.935 Base-Backbone interact. energy: 2.478 local terms energy: -214.444885 where: bonds (distance) C4'-P energy: -35.394 bonds (distance) P-C4' energy: -31.047 flat angles C4'-P-C4' energy: -50.079 flat angles P-C4'-P energy: -34.653 tors. eta vs tors. theta energy: -63.271 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: 7, replica: 10 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -632.506041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.506041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.105668 (E_RNA) where: Base-Base interactions energy: -423.982 where: short stacking energy: -190.244 Base-Backbone interact. energy: -1.442 local terms energy: -208.681780 where: bonds (distance) C4'-P energy: -36.176 bonds (distance) P-C4' energy: -42.679 flat angles C4'-P-C4' energy: -42.356 flat angles P-C4'-P energy: -31.941 tors. eta vs tors. theta energy: -55.530 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: 2 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -588.032902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.032902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.618739 (E_RNA) where: Base-Base interactions energy: -401.729 where: short stacking energy: -167.698 Base-Backbone interact. energy: -1.099 local terms energy: -185.791361 where: bonds (distance) C4'-P energy: -34.981 bonds (distance) P-C4' energy: -45.935 flat angles C4'-P-C4' energy: -38.901 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -43.064 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -589.391582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.391582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.351571 (E_RNA) where: Base-Base interactions energy: -407.702 where: short stacking energy: -161.267 Base-Backbone interact. energy: 0.569 local terms energy: -183.218095 where: bonds (distance) C4'-P energy: -39.399 bonds (distance) P-C4' energy: -36.720 flat angles C4'-P-C4' energy: -37.577 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -49.340 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: 10, replica: 6 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -599.649526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.649526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.756930 (E_RNA) where: Base-Base interactions energy: -394.302 where: short stacking energy: -178.711 Base-Backbone interact. energy: -0.830 local terms energy: -205.625597 where: bonds (distance) C4'-P energy: -34.040 bonds (distance) P-C4' energy: -45.440 flat angles C4'-P-C4' energy: -47.485 flat angles P-C4'-P energy: -35.158 tors. eta vs tors. theta energy: -43.503 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: 1, replica: 8 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -837.688552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.688552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.028778 (E_RNA) where: Base-Base interactions energy: -561.477 where: short stacking energy: -247.003 Base-Backbone interact. energy: -1.363 local terms energy: -276.188865 where: bonds (distance) C4'-P energy: -47.039 bonds (distance) P-C4' energy: -49.872 flat angles C4'-P-C4' energy: -54.137 flat angles P-C4'-P energy: -42.996 tors. eta vs tors. theta energy: -82.143 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: 3 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -790.350178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.350178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.440289 (E_RNA) where: Base-Base interactions energy: -543.632 where: short stacking energy: -217.602 Base-Backbone interact. energy: -1.224 local terms energy: -247.584043 where: bonds (distance) C4'-P energy: -50.658 bonds (distance) P-C4' energy: -49.502 flat angles C4'-P-C4' energy: -42.521 flat angles P-C4'-P energy: -38.301 tors. eta vs tors. theta energy: -66.602 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: 3, replica: 1 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -772.966897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.966897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.487219 (E_RNA) where: Base-Base interactions energy: -527.589 where: short stacking energy: -226.359 Base-Backbone interact. energy: -0.496 local terms energy: -246.402487 where: bonds (distance) C4'-P energy: -48.969 bonds (distance) P-C4' energy: -47.071 flat angles C4'-P-C4' energy: -52.803 flat angles P-C4'-P energy: -30.755 tors. eta vs tors. theta energy: -66.805 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: 4 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -769.326371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.326371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.729462 (E_RNA) where: Base-Base interactions energy: -525.169 where: short stacking energy: -227.928 Base-Backbone interact. energy: -0.546 local terms energy: -245.014644 where: bonds (distance) C4'-P energy: -36.772 bonds (distance) P-C4' energy: -47.745 flat angles C4'-P-C4' energy: -60.517 flat angles P-C4'-P energy: -32.625 tors. eta vs tors. theta energy: -67.356 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: 5, replica: 5 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -720.367663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.367663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.341063 (E_RNA) where: Base-Base interactions energy: -487.329 where: short stacking energy: -211.546 Base-Backbone interact. energy: -1.946 local terms energy: -232.066789 where: bonds (distance) C4'-P energy: -38.599 bonds (distance) P-C4' energy: -47.634 flat angles C4'-P-C4' energy: -51.138 flat angles P-C4'-P energy: -30.916 tors. eta vs tors. theta energy: -63.779 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -688.678463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.678463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.729206 (E_RNA) where: Base-Base interactions energy: -456.927 where: short stacking energy: -184.618 Base-Backbone interact. energy: -0.410 local terms energy: -232.392050 where: bonds (distance) C4'-P energy: -43.256 bonds (distance) P-C4' energy: -47.058 flat angles C4'-P-C4' energy: -44.252 flat angles P-C4'-P energy: -34.671 tors. eta vs tors. theta energy: -63.156 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: 7, replica: 10 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -640.315404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.315404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.853864 (E_RNA) where: Base-Base interactions energy: -431.487 where: short stacking energy: -188.461 Base-Backbone interact. energy: -1.374 local terms energy: -207.992800 where: bonds (distance) C4'-P energy: -37.018 bonds (distance) P-C4' energy: -44.179 flat angles C4'-P-C4' energy: -47.854 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -60.303 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: 8, replica: 2 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -599.897294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.897294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.017095 (E_RNA) where: Base-Base interactions energy: -410.261 where: short stacking energy: -174.735 Base-Backbone interact. energy: -0.438 local terms energy: -190.318158 where: bonds (distance) C4'-P energy: -36.426 bonds (distance) P-C4' energy: -32.281 flat angles C4'-P-C4' energy: -44.391 flat angles P-C4'-P energy: -28.082 tors. eta vs tors. theta energy: -49.139 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -615.369798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.369798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.513195 (E_RNA) where: Base-Base interactions energy: -415.957 where: short stacking energy: -182.775 Base-Backbone interact. energy: 2.222 local terms energy: -204.778507 where: bonds (distance) C4'-P energy: -34.549 bonds (distance) P-C4' energy: -38.078 flat angles C4'-P-C4' energy: -50.291 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -59.052 Dist. restrs. and SS energy: 3.143 (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: 158 Temperature: 1.350000 Total energy: -590.084027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.084027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.480592 (E_RNA) where: Base-Base interactions energy: -399.433 where: short stacking energy: -172.348 Base-Backbone interact. energy: -0.533 local terms energy: -191.514701 where: bonds (distance) C4'-P energy: -38.762 bonds (distance) P-C4' energy: -36.336 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -32.580 tors. eta vs tors. theta energy: -54.340 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: 1, replica: 8 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -827.234547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.234547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.300000 (E_RNA) where: Base-Base interactions energy: -562.519 where: short stacking energy: -242.588 Base-Backbone interact. energy: 0.302 local terms energy: -265.082388 where: bonds (distance) C4'-P energy: -50.211 bonds (distance) P-C4' energy: -47.941 flat angles C4'-P-C4' energy: -52.511 flat angles P-C4'-P energy: -33.514 tors. eta vs tors. theta energy: -80.904 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -794.104509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.104509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.807013 (E_RNA) where: Base-Base interactions energy: -547.780 where: short stacking energy: -236.660 Base-Backbone interact. energy: -1.517 local terms energy: -245.509590 where: bonds (distance) C4'-P energy: -42.736 bonds (distance) P-C4' energy: -46.240 flat angles C4'-P-C4' energy: -55.094 flat angles P-C4'-P energy: -29.384 tors. eta vs tors. theta energy: -72.055 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: 3, replica: 3 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -776.041688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.041688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.019801 (E_RNA) where: Base-Base interactions energy: -527.345 where: short stacking energy: -223.121 Base-Backbone interact. energy: -0.442 local terms energy: -250.233143 where: bonds (distance) C4'-P energy: -41.697 bonds (distance) P-C4' energy: -48.536 flat angles C4'-P-C4' energy: -55.240 flat angles P-C4'-P energy: -34.844 tors. eta vs tors. theta energy: -69.916 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: 4, replica: 4 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -770.570608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.570608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.140160 (E_RNA) where: Base-Base interactions energy: -523.033 where: short stacking energy: -215.011 Base-Backbone interact. energy: -0.309 local terms energy: -247.798355 where: bonds (distance) C4'-P energy: -52.165 bonds (distance) P-C4' energy: -34.998 flat angles C4'-P-C4' energy: -53.551 flat angles P-C4'-P energy: -38.490 tors. eta vs tors. theta energy: -68.594 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: 5, replica: 5 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -695.417747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.417747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.764260 (E_RNA) where: Base-Base interactions energy: -489.859 where: short stacking energy: -199.105 Base-Backbone interact. energy: -0.576 local terms energy: -206.329495 where: bonds (distance) C4'-P energy: -39.344 bonds (distance) P-C4' energy: -42.570 flat angles C4'-P-C4' energy: -48.011 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -51.695 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: 6, replica: 7 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -713.894256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.894256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.486430 (E_RNA) where: Base-Base interactions energy: -481.914 where: short stacking energy: -209.564 Base-Backbone interact. energy: -0.332 local terms energy: -232.240460 where: bonds (distance) C4'-P energy: -46.227 bonds (distance) P-C4' energy: -44.480 flat angles C4'-P-C4' energy: -53.005 flat angles P-C4'-P energy: -28.584 tors. eta vs tors. theta energy: -59.945 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: 10 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -655.254152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.254152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.482463 (E_RNA) where: Base-Base interactions energy: -438.042 where: short stacking energy: -187.518 Base-Backbone interact. energy: -0.154 local terms energy: -220.286445 where: bonds (distance) C4'-P energy: -41.333 bonds (distance) P-C4' energy: -46.682 flat angles C4'-P-C4' energy: -50.593 flat angles P-C4'-P energy: -32.652 tors. eta vs tors. theta energy: -49.027 Dist. restrs. and SS energy: 3.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -614.201753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.201753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.956377 (E_RNA) where: Base-Base interactions energy: -423.709 where: short stacking energy: -176.287 Base-Backbone interact. energy: 1.225 local terms energy: -193.472470 where: bonds (distance) C4'-P energy: -32.914 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -44.712 flat angles P-C4'-P energy: -32.083 tors. eta vs tors. theta energy: -56.083 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: 9, replica: 6 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -604.092093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.092093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.332533 (E_RNA) where: Base-Base interactions energy: -415.565 where: short stacking energy: -172.380 Base-Backbone interact. energy: -1.160 local terms energy: -188.607547 where: bonds (distance) C4'-P energy: -42.404 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -48.077 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -44.325 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: 10, replica: 9 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -571.245523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.245523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.357358 (E_RNA) where: Base-Base interactions energy: -388.940 where: short stacking energy: -157.087 Base-Backbone interact. energy: -0.256 local terms energy: -183.161522 where: bonds (distance) C4'-P energy: -32.315 bonds (distance) P-C4' energy: -31.544 flat angles C4'-P-C4' energy: -42.662 flat angles P-C4'-P energy: -33.559 tors. eta vs tors. theta energy: -43.082 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: 1, replica: 1 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -798.554340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.554340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.225681 (E_RNA) where: Base-Base interactions energy: -547.534 where: short stacking energy: -236.967 Base-Backbone interact. energy: 1.933 local terms energy: -254.625269 where: bonds (distance) C4'-P energy: -43.818 bonds (distance) P-C4' energy: -47.388 flat angles C4'-P-C4' energy: -54.147 flat angles P-C4'-P energy: -36.924 tors. eta vs tors. theta energy: -72.349 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: 2, replica: 8 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -821.848778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.848778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.558428 (E_RNA) where: Base-Base interactions energy: -564.832 where: short stacking energy: -231.895 Base-Backbone interact. energy: -0.422 local terms energy: -258.304534 where: bonds (distance) C4'-P energy: -46.857 bonds (distance) P-C4' energy: -48.937 flat angles C4'-P-C4' energy: -50.371 flat angles P-C4'-P energy: -36.254 tors. eta vs tors. theta energy: -75.886 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: 4 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -770.064454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.064454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.988469 (E_RNA) where: Base-Base interactions energy: -532.271 where: short stacking energy: -219.491 Base-Backbone interact. energy: -1.061 local terms energy: -237.657080 where: bonds (distance) C4'-P energy: -43.690 bonds (distance) P-C4' energy: -35.184 flat angles C4'-P-C4' energy: -49.591 flat angles P-C4'-P energy: -35.861 tors. eta vs tors. theta energy: -73.332 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: 4, replica: 3 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -780.913637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.913637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.378701 (E_RNA) where: Base-Base interactions energy: -543.830 where: short stacking energy: -223.520 Base-Backbone interact. energy: -1.113 local terms energy: -236.435363 where: bonds (distance) C4'-P energy: -47.711 bonds (distance) P-C4' energy: -30.522 flat angles C4'-P-C4' energy: -50.504 flat angles P-C4'-P energy: -37.031 tors. eta vs tors. theta energy: -70.667 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -720.150140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.150140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.194354 (E_RNA) where: Base-Base interactions energy: -490.733 where: short stacking energy: -213.331 Base-Backbone interact. energy: -0.672 local terms energy: -229.789878 where: bonds (distance) C4'-P energy: -49.704 bonds (distance) P-C4' energy: -43.149 flat angles C4'-P-C4' energy: -50.986 flat angles P-C4'-P energy: -27.868 tors. eta vs tors. theta energy: -58.082 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: 5 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -684.485521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.485521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.990338 (E_RNA) where: Base-Base interactions energy: -475.736 where: short stacking energy: -193.720 Base-Backbone interact. energy: 0.762 local terms energy: -211.015767 where: bonds (distance) C4'-P energy: -35.102 bonds (distance) P-C4' energy: -41.129 flat angles C4'-P-C4' energy: -45.873 flat angles P-C4'-P energy: -30.819 tors. eta vs tors. theta energy: -58.092 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: 7, replica: 2 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -629.307339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.307339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.889318 (E_RNA) where: Base-Base interactions energy: -416.943 where: short stacking energy: -189.065 Base-Backbone interact. energy: -0.961 local terms energy: -212.984984 where: bonds (distance) C4'-P energy: -35.225 bonds (distance) P-C4' energy: -38.431 flat angles C4'-P-C4' energy: -45.416 flat angles P-C4'-P energy: -30.296 tors. eta vs tors. theta energy: -63.617 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: 8, replica: 10 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -609.807305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.807305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.257840 (E_RNA) where: Base-Base interactions energy: -416.973 where: short stacking energy: -176.026 Base-Backbone interact. energy: 1.005 local terms energy: -194.290574 where: bonds (distance) C4'-P energy: -33.323 bonds (distance) P-C4' energy: -38.896 flat angles C4'-P-C4' energy: -46.099 flat angles P-C4'-P energy: -25.968 tors. eta vs tors. theta energy: -50.004 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: 9, replica: 9 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -582.694815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.694815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.540620 (E_RNA) where: Base-Base interactions energy: -397.882 where: short stacking energy: -162.498 Base-Backbone interact. energy: -0.531 local terms energy: -186.127497 where: bonds (distance) C4'-P energy: -45.030 bonds (distance) P-C4' energy: -40.160 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -47.791 Dist. restrs. and SS energy: 1.846 (S_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: 160 Temperature: 1.350000 Total energy: -564.156297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.156297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.310514 (E_RNA) where: Base-Base interactions energy: -394.075 where: short stacking energy: -154.015 Base-Backbone interact. energy: -0.362 local terms energy: -170.873212 where: bonds (distance) C4'-P energy: -31.588 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -38.539 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -47.064 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: 1 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -804.352975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.352975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.979037 (E_RNA) where: Base-Base interactions energy: -542.357 where: short stacking energy: -247.341 Base-Backbone interact. energy: -0.452 local terms energy: -263.170382 where: bonds (distance) C4'-P energy: -47.247 bonds (distance) P-C4' energy: -52.601 flat angles C4'-P-C4' energy: -56.429 flat angles P-C4'-P energy: -34.694 tors. eta vs tors. theta energy: -72.199 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: 2, replica: 8 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -837.096774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.096774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.989859 (E_RNA) where: Base-Base interactions energy: -579.905 where: short stacking energy: -245.005 Base-Backbone interact. energy: -1.605 local terms energy: -256.479519 where: bonds (distance) C4'-P energy: -41.378 bonds (distance) P-C4' energy: -51.023 flat angles C4'-P-C4' energy: -49.242 flat angles P-C4'-P energy: -38.263 tors. eta vs tors. theta energy: -76.573 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: 4 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -770.175646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.175646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.159957 (E_RNA) where: Base-Base interactions energy: -532.497 where: short stacking energy: -200.807 Base-Backbone interact. energy: -0.343 local terms energy: -239.319884 where: bonds (distance) C4'-P energy: -43.531 bonds (distance) P-C4' energy: -47.286 flat angles C4'-P-C4' energy: -50.962 flat angles P-C4'-P energy: -38.567 tors. eta vs tors. theta energy: -58.974 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: 4, replica: 3 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -777.374247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.374247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.293354 (E_RNA) where: Base-Base interactions energy: -542.968 where: short stacking energy: -230.697 Base-Backbone interact. energy: -0.437 local terms energy: -234.887684 where: bonds (distance) C4'-P energy: -47.466 bonds (distance) P-C4' energy: -40.763 flat angles C4'-P-C4' energy: -48.468 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -73.134 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: 5, replica: 7 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -680.173587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.173587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.975741 (E_RNA) where: Base-Base interactions energy: -455.726 where: short stacking energy: -196.578 Base-Backbone interact. energy: -0.216 local terms energy: -225.034375 where: bonds (distance) C4'-P energy: -42.058 bonds (distance) P-C4' energy: -42.697 flat angles C4'-P-C4' energy: -54.027 flat angles P-C4'-P energy: -27.837 tors. eta vs tors. theta energy: -58.414 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -699.152067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.152067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.146349 (E_RNA) where: Base-Base interactions energy: -473.350 where: short stacking energy: -202.169 Base-Backbone interact. energy: -0.884 local terms energy: -227.911662 where: bonds (distance) C4'-P energy: -34.229 bonds (distance) P-C4' energy: -38.039 flat angles C4'-P-C4' energy: -57.196 flat angles P-C4'-P energy: -36.414 tors. eta vs tors. theta energy: -62.033 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: 7, replica: 2 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -642.786377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.786377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.153612 (E_RNA) where: Base-Base interactions energy: -418.029 where: short stacking energy: -178.397 Base-Backbone interact. energy: -0.958 local terms energy: -225.165835 where: bonds (distance) C4'-P energy: -39.906 bonds (distance) P-C4' energy: -43.577 flat angles C4'-P-C4' energy: -49.843 flat angles P-C4'-P energy: -33.418 tors. eta vs tors. theta energy: -58.423 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: 9 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -623.928832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.928832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.535213 (E_RNA) where: Base-Base interactions energy: -414.419 where: short stacking energy: -165.125 Base-Backbone interact. energy: 0.358 local terms energy: -211.474834 where: bonds (distance) C4'-P energy: -41.911 bonds (distance) P-C4' energy: -43.573 flat angles C4'-P-C4' energy: -43.416 flat angles P-C4'-P energy: -29.355 tors. eta vs tors. theta energy: -53.218 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: 9, replica: 10 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -582.901587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.901587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.332469 (E_RNA) where: Base-Base interactions energy: -410.656 where: short stacking energy: -163.174 Base-Backbone interact. energy: 0.295 local terms energy: -173.972177 where: bonds (distance) C4'-P energy: -36.710 bonds (distance) P-C4' energy: -32.814 flat angles C4'-P-C4' energy: -40.498 flat angles P-C4'-P energy: -27.835 tors. eta vs tors. theta energy: -36.115 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: 161 Temperature: 1.350000 Total energy: -589.394598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.394598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.719665 (E_RNA) where: Base-Base interactions energy: -405.194 where: short stacking energy: -173.588 Base-Backbone interact. energy: -0.474 local terms energy: -185.051473 where: bonds (distance) C4'-P energy: -37.478 bonds (distance) P-C4' energy: -34.235 flat angles C4'-P-C4' energy: -38.673 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -53.380 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: 1, replica: 8 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -836.089541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.089541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.382010 (E_RNA) where: Base-Base interactions energy: -574.375 where: short stacking energy: -251.174 Base-Backbone interact. energy: -0.897 local terms energy: -262.110010 where: bonds (distance) C4'-P energy: -48.174 bonds (distance) P-C4' energy: -42.893 flat angles C4'-P-C4' energy: -56.234 flat angles P-C4'-P energy: -35.261 tors. eta vs tors. theta energy: -79.548 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: 2, replica: 1 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -786.007624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.007624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.615783 (E_RNA) where: Base-Base interactions energy: -532.283 where: short stacking energy: -232.745 Base-Backbone interact. energy: -0.528 local terms energy: -253.805072 where: bonds (distance) C4'-P energy: -44.937 bonds (distance) P-C4' energy: -45.384 flat angles C4'-P-C4' energy: -52.289 flat angles P-C4'-P energy: -37.986 tors. eta vs tors. theta energy: -73.209 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -782.046027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.046027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.661228 (E_RNA) where: Base-Base interactions energy: -538.682 where: short stacking energy: -225.006 Base-Backbone interact. energy: -1.619 local terms energy: -242.360738 where: bonds (distance) C4'-P energy: -47.855 bonds (distance) P-C4' energy: -40.302 flat angles C4'-P-C4' energy: -47.047 flat angles P-C4'-P energy: -37.226 tors. eta vs tors. theta energy: -69.931 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: 4 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -756.710725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.710725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.821615 (E_RNA) where: Base-Base interactions energy: -529.390 where: short stacking energy: -209.985 Base-Backbone interact. energy: -0.519 local terms energy: -228.911800 where: bonds (distance) C4'-P energy: -42.089 bonds (distance) P-C4' energy: -47.151 flat angles C4'-P-C4' energy: -46.689 flat angles P-C4'-P energy: -36.372 tors. eta vs tors. theta energy: -56.611 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: 5, replica: 5 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -703.532349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.532349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.697597 (E_RNA) where: Base-Base interactions energy: -485.308 where: short stacking energy: -208.291 Base-Backbone interact. energy: -2.241 local terms energy: -217.149096 where: bonds (distance) C4'-P energy: -47.009 bonds (distance) P-C4' energy: -33.349 flat angles C4'-P-C4' energy: -41.052 flat angles P-C4'-P energy: -36.757 tors. eta vs tors. theta energy: -58.982 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: 6, replica: 7 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -657.164610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.164610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.169317 (E_RNA) where: Base-Base interactions energy: -437.077 where: short stacking energy: -207.358 Base-Backbone interact. energy: -2.169 local terms energy: -219.923710 where: bonds (distance) C4'-P energy: -40.973 bonds (distance) P-C4' energy: -39.331 flat angles C4'-P-C4' energy: -49.263 flat angles P-C4'-P energy: -30.275 tors. eta vs tors. theta energy: -60.082 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: 7, replica: 2 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -619.423608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.423608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.996151 (E_RNA) where: Base-Base interactions energy: -427.530 where: short stacking energy: -201.426 Base-Backbone interact. energy: -1.101 local terms energy: -193.364573 where: bonds (distance) C4'-P energy: -43.164 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -39.600 flat angles P-C4'-P energy: -31.773 tors. eta vs tors. theta energy: -54.062 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: 8, replica: 9 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -611.039755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.039755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.571099 (E_RNA) where: Base-Base interactions energy: -412.717 where: short stacking energy: -169.482 Base-Backbone interact. energy: 0.516 local terms energy: -200.370624 where: bonds (distance) C4'-P energy: -44.096 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -46.679 flat angles P-C4'-P energy: -31.367 tors. eta vs tors. theta energy: -47.617 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: 9, replica: 6 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -586.911700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.911700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.650145 (E_RNA) where: Base-Base interactions energy: -365.825 where: short stacking energy: -162.042 Base-Backbone interact. energy: -0.121 local terms energy: -222.704469 where: bonds (distance) C4'-P energy: -46.904 bonds (distance) P-C4' energy: -35.815 flat angles C4'-P-C4' energy: -48.455 flat angles P-C4'-P energy: -29.066 tors. eta vs tors. theta energy: -62.464 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: 10 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -575.874489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.874489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.061463 (E_RNA) where: Base-Base interactions energy: -400.873 where: short stacking energy: -174.513 Base-Backbone interact. energy: -0.985 local terms energy: -175.204009 where: bonds (distance) C4'-P energy: -38.705 bonds (distance) P-C4' energy: -34.280 flat angles C4'-P-C4' energy: -34.723 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -43.235 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -851.521894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.521894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.105246 (E_RNA) where: Base-Base interactions energy: -590.764 where: short stacking energy: -251.356 Base-Backbone interact. energy: -0.427 local terms energy: -261.913897 where: bonds (distance) C4'-P energy: -46.123 bonds (distance) P-C4' energy: -44.712 flat angles C4'-P-C4' energy: -55.991 flat angles P-C4'-P energy: -34.319 tors. eta vs tors. theta energy: -80.770 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: 2, replica: 3 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -808.981729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.981729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.606270 (E_RNA) where: Base-Base interactions energy: -554.699 where: short stacking energy: -244.759 Base-Backbone interact. energy: -0.268 local terms energy: -255.639198 where: bonds (distance) C4'-P energy: -36.685 bonds (distance) P-C4' energy: -47.347 flat angles C4'-P-C4' energy: -54.246 flat angles P-C4'-P energy: -39.651 tors. eta vs tors. theta energy: -77.710 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: 3, replica: 1 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -760.518084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.518084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.445807 (E_RNA) where: Base-Base interactions energy: -525.911 where: short stacking energy: -220.107 Base-Backbone interact. energy: -0.617 local terms energy: -235.917639 where: bonds (distance) C4'-P energy: -41.746 bonds (distance) P-C4' energy: -46.055 flat angles C4'-P-C4' energy: -48.202 flat angles P-C4'-P energy: -35.537 tors. eta vs tors. theta energy: -64.378 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: 4, replica: 4 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -753.810420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.810420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.883402 (E_RNA) where: Base-Base interactions energy: -538.791 where: short stacking energy: -209.443 Base-Backbone interact. energy: -1.641 local terms energy: -214.451355 where: bonds (distance) C4'-P energy: -41.306 bonds (distance) P-C4' energy: -36.887 flat angles C4'-P-C4' energy: -43.637 flat angles P-C4'-P energy: -29.000 tors. eta vs tors. theta energy: -63.622 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: 5 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -698.364903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.364903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.952003 (E_RNA) where: Base-Base interactions energy: -485.217 where: short stacking energy: -199.035 Base-Backbone interact. energy: -1.300 local terms energy: -213.434734 where: bonds (distance) C4'-P energy: -47.797 bonds (distance) P-C4' energy: -35.633 flat angles C4'-P-C4' energy: -49.164 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -56.656 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: 6, replica: 7 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -650.574519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.574519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.216072 (E_RNA) where: Base-Base interactions energy: -437.170 where: short stacking energy: -175.886 Base-Backbone interact. energy: -1.738 local terms energy: -214.308218 where: bonds (distance) C4'-P energy: -36.757 bonds (distance) P-C4' energy: -39.637 flat angles C4'-P-C4' energy: -50.283 flat angles P-C4'-P energy: -33.741 tors. eta vs tors. theta energy: -53.890 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: 7, replica: 2 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -622.517061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.517061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.392924 (E_RNA) where: Base-Base interactions energy: -418.218 where: short stacking energy: -177.354 Base-Backbone interact. energy: -0.185 local terms energy: -205.989916 where: bonds (distance) C4'-P energy: -39.318 bonds (distance) P-C4' energy: -46.176 flat angles C4'-P-C4' energy: -34.868 flat angles P-C4'-P energy: -27.603 tors. eta vs tors. theta energy: -58.025 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: 8, replica: 9 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -608.338456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.338456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.181255 (E_RNA) where: Base-Base interactions energy: -396.409 where: short stacking energy: -153.844 Base-Backbone interact. energy: -0.357 local terms energy: -212.416198 where: bonds (distance) C4'-P energy: -37.735 bonds (distance) P-C4' energy: -46.817 flat angles C4'-P-C4' energy: -50.088 flat angles P-C4'-P energy: -30.532 tors. eta vs tors. theta energy: -47.244 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -588.155805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.155805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.201145 (E_RNA) where: Base-Base interactions energy: -385.263 where: short stacking energy: -164.026 Base-Backbone interact. energy: -0.603 local terms energy: -203.335198 where: bonds (distance) C4'-P energy: -51.187 bonds (distance) P-C4' energy: -35.066 flat angles C4'-P-C4' energy: -38.449 flat angles P-C4'-P energy: -33.620 tors. eta vs tors. theta energy: -45.014 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: 10, replica: 10 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -591.679052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.679052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.723431 (E_RNA) where: Base-Base interactions energy: -406.823 where: short stacking energy: -166.180 Base-Backbone interact. energy: -1.424 local terms energy: -184.475871 where: bonds (distance) C4'-P energy: -32.050 bonds (distance) P-C4' energy: -40.094 flat angles C4'-P-C4' energy: -38.502 flat angles P-C4'-P energy: -25.548 tors. eta vs tors. theta energy: -48.282 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -846.798547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.798547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.728354 (E_RNA) where: Base-Base interactions energy: -587.422 where: short stacking energy: -241.418 Base-Backbone interact. energy: -0.730 local terms energy: -259.576109 where: bonds (distance) C4'-P energy: -46.483 bonds (distance) P-C4' energy: -54.386 flat angles C4'-P-C4' energy: -49.618 flat angles P-C4'-P energy: -35.704 tors. eta vs tors. theta energy: -73.384 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: 2, replica: 3 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -809.005111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.005111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.448306 (E_RNA) where: Base-Base interactions energy: -551.794 where: short stacking energy: -239.401 Base-Backbone interact. energy: -0.722 local terms energy: -256.932510 where: bonds (distance) C4'-P energy: -45.906 bonds (distance) P-C4' energy: -50.571 flat angles C4'-P-C4' energy: -56.598 flat angles P-C4'-P energy: -28.307 tors. eta vs tors. theta energy: -75.550 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -775.329321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.329321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.528805 (E_RNA) where: Base-Base interactions energy: -530.618 where: short stacking energy: -227.455 Base-Backbone interact. energy: -1.716 local terms energy: -245.194266 where: bonds (distance) C4'-P energy: -43.135 bonds (distance) P-C4' energy: -42.359 flat angles C4'-P-C4' energy: -55.524 flat angles P-C4'-P energy: -32.510 tors. eta vs tors. theta energy: -71.666 Dist. restrs. and SS energy: 2.199 (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: 4 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -741.809936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.809936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.586299 (E_RNA) where: Base-Base interactions energy: -497.512 where: short stacking energy: -211.227 Base-Backbone interact. energy: -0.102 local terms energy: -245.971923 where: bonds (distance) C4'-P energy: -50.737 bonds (distance) P-C4' energy: -41.352 flat angles C4'-P-C4' energy: -53.407 flat angles P-C4'-P energy: -33.434 tors. eta vs tors. theta energy: -67.041 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: 5, replica: 5 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -677.385059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.385059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.718322 (E_RNA) where: Base-Base interactions energy: -454.678 where: short stacking energy: -198.208 Base-Backbone interact. energy: -0.549 local terms energy: -223.491057 where: bonds (distance) C4'-P energy: -36.807 bonds (distance) P-C4' energy: -43.089 flat angles C4'-P-C4' energy: -51.036 flat angles P-C4'-P energy: -33.662 tors. eta vs tors. theta energy: -58.898 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: 6, replica: 7 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -660.090439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.090439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.487942 (E_RNA) where: Base-Base interactions energy: -435.983 where: short stacking energy: -191.047 Base-Backbone interact. energy: 0.408 local terms energy: -225.912740 where: bonds (distance) C4'-P energy: -53.550 bonds (distance) P-C4' energy: -46.211 flat angles C4'-P-C4' energy: -46.545 flat angles P-C4'-P energy: -30.894 tors. eta vs tors. theta energy: -48.712 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -617.202469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.202469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.139368 (E_RNA) where: Base-Base interactions energy: -411.857 where: short stacking energy: -169.116 Base-Backbone interact. energy: 0.482 local terms energy: -206.764835 where: bonds (distance) C4'-P energy: -43.672 bonds (distance) P-C4' energy: -43.813 flat angles C4'-P-C4' energy: -42.074 flat angles P-C4'-P energy: -27.376 tors. eta vs tors. theta energy: -49.830 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: 8, replica: 9 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -607.325504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.325504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.963147 (E_RNA) where: Base-Base interactions energy: -407.180 where: short stacking energy: -168.950 Base-Backbone interact. energy: 0.662 local terms energy: -205.445041 where: bonds (distance) C4'-P energy: -37.091 bonds (distance) P-C4' energy: -34.833 flat angles C4'-P-C4' energy: -43.156 flat angles P-C4'-P energy: -36.936 tors. eta vs tors. theta energy: -53.428 Dist. restrs. and SS energy: 4.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -588.336416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.336416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.193238 (E_RNA) where: Base-Base interactions energy: -394.007 where: short stacking energy: -170.793 Base-Backbone interact. energy: 0.002 local terms energy: -195.188333 where: bonds (distance) C4'-P energy: -34.392 bonds (distance) P-C4' energy: -38.467 flat angles C4'-P-C4' energy: -50.537 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -50.551 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: 6 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -578.988690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.988690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.501730 (E_RNA) where: Base-Base interactions energy: -389.604 where: short stacking energy: -165.619 Base-Backbone interact. energy: 0.578 local terms energy: -191.475565 where: bonds (distance) C4'-P energy: -31.901 bonds (distance) P-C4' energy: -39.116 flat angles C4'-P-C4' energy: -48.721 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -46.291 Dist. restrs. and SS energy: 1.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -837.685228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.685228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.621136 (E_RNA) where: Base-Base interactions energy: -583.070 where: short stacking energy: -245.925 Base-Backbone interact. energy: -1.167 local terms energy: -255.384070 where: bonds (distance) C4'-P energy: -41.608 bonds (distance) P-C4' energy: -41.216 flat angles C4'-P-C4' energy: -56.719 flat angles P-C4'-P energy: -45.269 tors. eta vs tors. theta energy: -70.572 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: 2, replica: 3 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -806.447380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.447380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.090462 (E_RNA) where: Base-Base interactions energy: -551.421 where: short stacking energy: -248.832 Base-Backbone interact. energy: 0.097 local terms energy: -256.766542 where: bonds (distance) C4'-P energy: -48.670 bonds (distance) P-C4' energy: -36.106 flat angles C4'-P-C4' energy: -55.260 flat angles P-C4'-P energy: -39.247 tors. eta vs tors. theta energy: -77.483 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: 3, replica: 1 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -774.013080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.013080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.931929 (E_RNA) where: Base-Base interactions energy: -536.039 where: short stacking energy: -227.208 Base-Backbone interact. energy: -0.032 local terms energy: -238.861402 where: bonds (distance) C4'-P energy: -45.657 bonds (distance) P-C4' energy: -45.573 flat angles C4'-P-C4' energy: -45.180 flat angles P-C4'-P energy: -31.123 tors. eta vs tors. theta energy: -71.328 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: 4, replica: 4 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -763.453559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.453559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.165559 (E_RNA) where: Base-Base interactions energy: -522.211 where: short stacking energy: -218.125 Base-Backbone interact. energy: -0.565 local terms energy: -242.389098 where: bonds (distance) C4'-P energy: -36.949 bonds (distance) P-C4' energy: -46.316 flat angles C4'-P-C4' energy: -53.559 flat angles P-C4'-P energy: -33.007 tors. eta vs tors. theta energy: -72.557 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: 5 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -683.828427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.828427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.442507 (E_RNA) where: Base-Base interactions energy: -462.289 where: short stacking energy: -192.774 Base-Backbone interact. energy: 0.277 local terms energy: -222.429723 where: bonds (distance) C4'-P energy: -54.639 bonds (distance) P-C4' energy: -38.888 flat angles C4'-P-C4' energy: -47.970 flat angles P-C4'-P energy: -28.673 tors. eta vs tors. theta energy: -52.259 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -618.984602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.984602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.804792 (E_RNA) where: Base-Base interactions energy: -405.286 where: short stacking energy: -170.943 Base-Backbone interact. energy: 1.160 local terms energy: -215.678758 where: bonds (distance) C4'-P energy: -39.008 bonds (distance) P-C4' energy: -54.965 flat angles C4'-P-C4' energy: -37.516 flat angles P-C4'-P energy: -35.748 tors. eta vs tors. theta energy: -48.441 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: 7, replica: 7 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -630.793417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.793417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.677564 (E_RNA) where: Base-Base interactions energy: -428.143 where: short stacking energy: -184.460 Base-Backbone interact. energy: -1.117 local terms energy: -202.417777 where: bonds (distance) C4'-P energy: -38.942 bonds (distance) P-C4' energy: -44.312 flat angles C4'-P-C4' energy: -36.480 flat angles P-C4'-P energy: -36.544 tors. eta vs tors. theta energy: -46.140 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: 8, replica: 9 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -598.997330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.997330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.789236 (E_RNA) where: Base-Base interactions energy: -396.440 where: short stacking energy: -171.012 Base-Backbone interact. energy: -0.384 local terms energy: -202.965222 where: bonds (distance) C4'-P energy: -43.105 bonds (distance) P-C4' energy: -43.840 flat angles C4'-P-C4' energy: -46.203 flat angles P-C4'-P energy: -28.199 tors. eta vs tors. theta energy: -41.618 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: 9, replica: 10 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -566.518752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.518752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.745282 (E_RNA) where: Base-Base interactions energy: -371.190 where: short stacking energy: -156.955 Base-Backbone interact. energy: 0.530 local terms energy: -196.085423 where: bonds (distance) C4'-P energy: -46.312 bonds (distance) P-C4' energy: -40.596 flat angles C4'-P-C4' energy: -42.520 flat angles P-C4'-P energy: -26.139 tors. eta vs tors. theta energy: -40.518 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: 10, replica: 6 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -607.563808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.563808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.449140 (E_RNA) where: Base-Base interactions energy: -402.687 where: short stacking energy: -173.727 Base-Backbone interact. energy: -0.563 local terms energy: -205.198944 where: bonds (distance) C4'-P energy: -40.409 bonds (distance) P-C4' energy: -36.414 flat angles C4'-P-C4' energy: -41.884 flat angles P-C4'-P energy: -31.319 tors. eta vs tors. theta energy: -55.173 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -833.077617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.077617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.154985 (E_RNA) where: Base-Base interactions energy: -577.463 where: short stacking energy: -244.251 Base-Backbone interact. energy: -0.320 local terms energy: -256.372558 where: bonds (distance) C4'-P energy: -48.516 bonds (distance) P-C4' energy: -46.979 flat angles C4'-P-C4' energy: -54.883 flat angles P-C4'-P energy: -33.044 tors. eta vs tors. theta energy: -72.950 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: 2, replica: 3 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -800.003141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.003141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.133920 (E_RNA) where: Base-Base interactions energy: -548.437 where: short stacking energy: -228.511 Base-Backbone interact. energy: -0.971 local terms energy: -251.726143 where: bonds (distance) C4'-P energy: -44.058 bonds (distance) P-C4' energy: -47.228 flat angles C4'-P-C4' energy: -56.441 flat angles P-C4'-P energy: -35.470 tors. eta vs tors. theta energy: -68.529 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: 3, replica: 1 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -778.023318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.023318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.393718 (E_RNA) where: Base-Base interactions energy: -535.145 where: short stacking energy: -216.736 Base-Backbone interact. energy: -1.041 local terms energy: -243.207735 where: bonds (distance) C4'-P energy: -47.712 bonds (distance) P-C4' energy: -45.563 flat angles C4'-P-C4' energy: -44.824 flat angles P-C4'-P energy: -40.697 tors. eta vs tors. theta energy: -64.411 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: 4, replica: 4 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -755.333008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.333008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.617599 (E_RNA) where: Base-Base interactions energy: -523.371 where: short stacking energy: -224.800 Base-Backbone interact. energy: -0.806 local terms energy: -232.440992 where: bonds (distance) C4'-P energy: -43.962 bonds (distance) P-C4' energy: -43.878 flat angles C4'-P-C4' energy: -48.299 flat angles P-C4'-P energy: -27.884 tors. eta vs tors. theta energy: -68.418 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: 5, replica: 5 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -681.138927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.138927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.691538 (E_RNA) where: Base-Base interactions energy: -455.576 where: short stacking energy: -184.425 Base-Backbone interact. energy: -0.932 local terms energy: -225.183849 where: bonds (distance) C4'-P energy: -41.399 bonds (distance) P-C4' energy: -46.133 flat angles C4'-P-C4' energy: -54.926 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -59.113 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: 2 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -651.330722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.330722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.662420 (E_RNA) where: Base-Base interactions energy: -437.459 where: short stacking energy: -186.988 Base-Backbone interact. energy: 0.828 local terms energy: -215.032125 where: bonds (distance) C4'-P energy: -41.469 bonds (distance) P-C4' energy: -39.288 flat angles C4'-P-C4' energy: -45.169 flat angles P-C4'-P energy: -38.457 tors. eta vs tors. theta energy: -50.649 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -637.181952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.181952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.345266 (E_RNA) where: Base-Base interactions energy: -423.227 where: short stacking energy: -191.968 Base-Backbone interact. energy: -0.547 local terms energy: -215.570308 where: bonds (distance) C4'-P energy: -40.489 bonds (distance) P-C4' energy: -48.129 flat angles C4'-P-C4' energy: -46.816 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -54.417 Dist. restrs. and SS energy: 2.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -604.528420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.528420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.661224 (E_RNA) where: Base-Base interactions energy: -406.968 where: short stacking energy: -173.953 Base-Backbone interact. energy: -0.419 local terms energy: -199.274387 where: bonds (distance) C4'-P energy: -34.325 bonds (distance) P-C4' energy: -36.279 flat angles C4'-P-C4' energy: -42.750 flat angles P-C4'-P energy: -33.511 tors. eta vs tors. theta energy: -52.409 Dist. restrs. and SS energy: 2.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -597.386599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.386599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.283038 (E_RNA) where: Base-Base interactions energy: -394.402 where: short stacking energy: -171.616 Base-Backbone interact. energy: -2.670 local terms energy: -202.210809 where: bonds (distance) C4'-P energy: -38.796 bonds (distance) P-C4' energy: -46.703 flat angles C4'-P-C4' energy: -40.883 flat angles P-C4'-P energy: -27.003 tors. eta vs tors. theta energy: -48.827 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: 10, replica: 6 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -554.859542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.859542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.403181 (E_RNA) where: Base-Base interactions energy: -387.773 where: short stacking energy: -159.549 Base-Backbone interact. energy: 1.661 local terms energy: -170.291597 where: bonds (distance) C4'-P energy: -41.290 bonds (distance) P-C4' energy: -33.808 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -27.348 tors. eta vs tors. theta energy: -36.569 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: 1, replica: 8 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -841.710932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.710932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.945150 (E_RNA) where: Base-Base interactions energy: -592.196 where: short stacking energy: -244.298 Base-Backbone interact. energy: -1.994 local terms energy: -248.755174 where: bonds (distance) C4'-P energy: -44.487 bonds (distance) P-C4' energy: -51.410 flat angles C4'-P-C4' energy: -49.848 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -80.361 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: 2, replica: 1 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -787.719049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.719049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.561541 (E_RNA) where: Base-Base interactions energy: -540.404 where: short stacking energy: -222.486 Base-Backbone interact. energy: -0.524 local terms energy: -247.633269 where: bonds (distance) C4'-P energy: -49.015 bonds (distance) P-C4' energy: -52.026 flat angles C4'-P-C4' energy: -51.676 flat angles P-C4'-P energy: -32.229 tors. eta vs tors. theta energy: -62.689 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: 3, replica: 3 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -792.581355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.581355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.764862 (E_RNA) where: Base-Base interactions energy: -537.055 where: short stacking energy: -231.368 Base-Backbone interact. energy: -0.726 local terms energy: -255.983944 where: bonds (distance) C4'-P energy: -50.224 bonds (distance) P-C4' energy: -49.436 flat angles C4'-P-C4' energy: -52.165 flat angles P-C4'-P energy: -34.083 tors. eta vs tors. theta energy: -70.076 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: 4, replica: 4 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -759.189290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.189290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.674167 (E_RNA) where: Base-Base interactions energy: -538.858 where: short stacking energy: -230.399 Base-Backbone interact. energy: -0.058 local terms energy: -220.758271 where: bonds (distance) C4'-P energy: -42.624 bonds (distance) P-C4' energy: -45.643 flat angles C4'-P-C4' energy: -46.829 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -65.356 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -668.106053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.106053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.891790 (E_RNA) where: Base-Base interactions energy: -449.312 where: short stacking energy: -196.746 Base-Backbone interact. energy: -0.823 local terms energy: -219.757077 where: bonds (distance) C4'-P energy: -45.260 bonds (distance) P-C4' energy: -46.699 flat angles C4'-P-C4' energy: -39.015 flat angles P-C4'-P energy: -31.330 tors. eta vs tors. theta energy: -57.454 Dist. restrs. and SS energy: 1.786 (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: 2 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -669.476301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.476301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.531970 (E_RNA) where: Base-Base interactions energy: -442.239 where: short stacking energy: -171.879 Base-Backbone interact. energy: 0.947 local terms energy: -230.239679 where: bonds (distance) C4'-P energy: -42.935 bonds (distance) P-C4' energy: -49.234 flat angles C4'-P-C4' energy: -42.405 flat angles P-C4'-P energy: -38.097 tors. eta vs tors. theta energy: -57.568 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: 7, replica: 7 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -628.521837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.521837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.201536 (E_RNA) where: Base-Base interactions energy: -411.665 where: short stacking energy: -165.679 Base-Backbone interact. energy: -0.221 local terms energy: -217.315678 where: bonds (distance) C4'-P energy: -44.584 bonds (distance) P-C4' energy: -34.440 flat angles C4'-P-C4' energy: -48.480 flat angles P-C4'-P energy: -36.383 tors. eta vs tors. theta energy: -53.428 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -627.565849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.565849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.333385 (E_RNA) where: Base-Base interactions energy: -416.013 where: short stacking energy: -174.580 Base-Backbone interact. energy: -1.192 local terms energy: -212.128207 where: bonds (distance) C4'-P energy: -46.880 bonds (distance) P-C4' energy: -40.760 flat angles C4'-P-C4' energy: -41.090 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -57.456 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: 9, replica: 10 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -607.422941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.422941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.583332 (E_RNA) where: Base-Base interactions energy: -416.210 where: short stacking energy: -189.585 Base-Backbone interact. energy: -0.488 local terms energy: -191.885919 where: bonds (distance) C4'-P energy: -30.727 bonds (distance) P-C4' energy: -30.093 flat angles C4'-P-C4' energy: -47.624 flat angles P-C4'-P energy: -32.121 tors. eta vs tors. theta energy: -51.321 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -567.185575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.185575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.521962 (E_RNA) where: Base-Base interactions energy: -391.142 where: short stacking energy: -177.985 Base-Backbone interact. energy: -0.877 local terms energy: -176.503470 where: bonds (distance) C4'-P energy: -38.715 bonds (distance) P-C4' energy: -31.725 flat angles C4'-P-C4' energy: -33.494 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -48.416 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: 8 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -844.993272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.993272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.410262 (E_RNA) where: Base-Base interactions energy: -569.574 where: short stacking energy: -235.064 Base-Backbone interact. energy: 0.101 local terms energy: -275.937864 where: bonds (distance) C4'-P energy: -52.517 bonds (distance) P-C4' energy: -46.337 flat angles C4'-P-C4' energy: -53.701 flat angles P-C4'-P energy: -40.292 tors. eta vs tors. theta energy: -83.092 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -785.826810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.826810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.207377 (E_RNA) where: Base-Base interactions energy: -542.273 where: short stacking energy: -224.917 Base-Backbone interact. energy: -0.912 local terms energy: -243.022180 where: bonds (distance) C4'-P energy: -50.987 bonds (distance) P-C4' energy: -36.391 flat angles C4'-P-C4' energy: -51.987 flat angles P-C4'-P energy: -34.229 tors. eta vs tors. theta energy: -69.428 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -785.324829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.324829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.810187 (E_RNA) where: Base-Base interactions energy: -547.625 where: short stacking energy: -228.195 Base-Backbone interact. energy: 0.485 local terms energy: -238.670124 where: bonds (distance) C4'-P energy: -43.611 bonds (distance) P-C4' energy: -40.300 flat angles C4'-P-C4' energy: -49.870 flat angles P-C4'-P energy: -35.658 tors. eta vs tors. theta energy: -69.231 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: 4 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -768.294452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.294452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.207088 (E_RNA) where: Base-Base interactions energy: -522.388 where: short stacking energy: -229.374 Base-Backbone interact. energy: -0.644 local terms energy: -247.175778 where: bonds (distance) C4'-P energy: -52.774 bonds (distance) P-C4' energy: -42.729 flat angles C4'-P-C4' energy: -54.595 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -72.493 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: 5, replica: 2 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -653.164953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.164953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.847471 (E_RNA) where: Base-Base interactions energy: -431.637 where: short stacking energy: -178.574 Base-Backbone interact. energy: -2.242 local terms energy: -220.968365 where: bonds (distance) C4'-P energy: -39.445 bonds (distance) P-C4' energy: -47.664 flat angles C4'-P-C4' energy: -50.013 flat angles P-C4'-P energy: -32.092 tors. eta vs tors. theta energy: -51.754 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: 5 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -634.640837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.640837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.730918 (E_RNA) where: Base-Base interactions energy: -427.280 where: short stacking energy: -177.063 Base-Backbone interact. energy: -0.726 local terms energy: -207.725319 where: bonds (distance) C4'-P energy: -41.052 bonds (distance) P-C4' energy: -40.017 flat angles C4'-P-C4' energy: -48.783 flat angles P-C4'-P energy: -31.064 tors. eta vs tors. theta energy: -46.809 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: 7, replica: 9 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -692.623182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.623182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.815214 (E_RNA) where: Base-Base interactions energy: -460.576 where: short stacking energy: -188.788 Base-Backbone interact. energy: -0.837 local terms energy: -233.402760 where: bonds (distance) C4'-P energy: -40.604 bonds (distance) P-C4' energy: -50.551 flat angles C4'-P-C4' energy: -51.503 flat angles P-C4'-P energy: -34.324 tors. eta vs tors. theta energy: -56.420 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: 8, replica: 7 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -620.874423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.874423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.232138 (E_RNA) where: Base-Base interactions energy: -431.734 where: short stacking energy: -190.297 Base-Backbone interact. energy: 4.212 local terms energy: -193.710364 where: bonds (distance) C4'-P energy: -34.385 bonds (distance) P-C4' energy: -44.329 flat angles C4'-P-C4' energy: -45.404 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -45.163 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -599.235188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.235188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.608746 (E_RNA) where: Base-Base interactions energy: -411.557 where: short stacking energy: -176.121 Base-Backbone interact. energy: 2.291 local terms energy: -191.342254 where: bonds (distance) C4'-P energy: -36.051 bonds (distance) P-C4' energy: -39.857 flat angles C4'-P-C4' energy: -45.412 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -47.848 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -567.622294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.622294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.801227 (E_RNA) where: Base-Base interactions energy: -374.176 where: short stacking energy: -167.950 Base-Backbone interact. energy: -0.074 local terms energy: -195.551305 where: bonds (distance) C4'-P energy: -39.483 bonds (distance) P-C4' energy: -42.848 flat angles C4'-P-C4' energy: -42.932 flat angles P-C4'-P energy: -26.022 tors. eta vs tors. theta energy: -44.266 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: 1, replica: 8 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -835.695642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.695642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.170978 (E_RNA) where: Base-Base interactions energy: -589.192 where: short stacking energy: -245.719 Base-Backbone interact. energy: -0.763 local terms energy: -247.216204 where: bonds (distance) C4'-P energy: -36.719 bonds (distance) P-C4' energy: -37.468 flat angles C4'-P-C4' energy: -59.043 flat angles P-C4'-P energy: -33.104 tors. eta vs tors. theta energy: -80.883 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: 2, replica: 3 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -793.688315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.688315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.405999 (E_RNA) where: Base-Base interactions energy: -550.224 where: short stacking energy: -232.264 Base-Backbone interact. energy: -0.564 local terms energy: -244.618152 where: bonds (distance) C4'-P energy: -39.494 bonds (distance) P-C4' energy: -37.768 flat angles C4'-P-C4' energy: -54.722 flat angles P-C4'-P energy: -41.397 tors. eta vs tors. theta energy: -71.237 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: 3, replica: 1 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -785.803279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.803279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.396347 (E_RNA) where: Base-Base interactions energy: -537.017 where: short stacking energy: -231.115 Base-Backbone interact. energy: -2.213 local terms energy: -247.166279 where: bonds (distance) C4'-P energy: -52.546 bonds (distance) P-C4' energy: -42.860 flat angles C4'-P-C4' energy: -47.469 flat angles P-C4'-P energy: -35.465 tors. eta vs tors. theta energy: -68.827 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -769.010335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.010335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.960162 (E_RNA) where: Base-Base interactions energy: -518.133 where: short stacking energy: -218.028 Base-Backbone interact. energy: 1.420 local terms energy: -253.246993 where: bonds (distance) C4'-P energy: -45.793 bonds (distance) P-C4' energy: -50.485 flat angles C4'-P-C4' energy: -52.179 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -66.996 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: 2 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -683.141344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.141344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.299417 (E_RNA) where: Base-Base interactions energy: -460.690 where: short stacking energy: -193.164 Base-Backbone interact. energy: -2.102 local terms energy: -222.506759 where: bonds (distance) C4'-P energy: -41.309 bonds (distance) P-C4' energy: -37.969 flat angles C4'-P-C4' energy: -50.963 flat angles P-C4'-P energy: -26.838 tors. eta vs tors. theta energy: -65.428 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: 6, replica: 9 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -679.572052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.572052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.934401 (E_RNA) where: Base-Base interactions energy: -460.621 where: short stacking energy: -176.130 Base-Backbone interact. energy: -0.220 local terms energy: -220.093160 where: bonds (distance) C4'-P energy: -44.067 bonds (distance) P-C4' energy: -44.187 flat angles C4'-P-C4' energy: -45.740 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -62.841 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: 5 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -628.537251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.537251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.154809 (E_RNA) where: Base-Base interactions energy: -450.474 where: short stacking energy: -185.680 Base-Backbone interact. energy: -0.512 local terms energy: -179.168791 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -33.305 flat angles C4'-P-C4' energy: -41.997 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -51.654 Dist. restrs. and SS energy: 1.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -612.433794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.433794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.826585 (E_RNA) where: Base-Base interactions energy: -418.313 where: short stacking energy: -185.128 Base-Backbone interact. energy: -0.639 local terms energy: -194.874717 where: bonds (distance) C4'-P energy: -37.936 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -43.274 flat angles P-C4'-P energy: -27.705 tors. eta vs tors. theta energy: -56.828 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: 9, replica: 7 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -605.783941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.783941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.972748 (E_RNA) where: Base-Base interactions energy: -413.783 where: short stacking energy: -190.455 Base-Backbone interact. energy: -1.178 local terms energy: -194.011949 where: bonds (distance) C4'-P energy: -38.853 bonds (distance) P-C4' energy: -34.792 flat angles C4'-P-C4' energy: -42.294 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -52.606 Dist. restrs. and SS energy: 3.189 (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: 169 Temperature: 1.350000 Total energy: -574.639983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.639983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.903553 (E_RNA) where: Base-Base interactions energy: -401.813 where: short stacking energy: -169.011 Base-Backbone interact. energy: -0.240 local terms energy: -174.849959 where: bonds (distance) C4'-P energy: -34.667 bonds (distance) P-C4' energy: -43.841 flat angles C4'-P-C4' energy: -37.101 flat angles P-C4'-P energy: -17.001 tors. eta vs tors. theta energy: -42.240 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: 1, replica: 3 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -809.076489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.076489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.993220 (E_RNA) where: Base-Base interactions energy: -554.776 where: short stacking energy: -237.984 Base-Backbone interact. energy: -0.671 local terms energy: -255.545742 where: bonds (distance) C4'-P energy: -51.346 bonds (distance) P-C4' energy: -43.852 flat angles C4'-P-C4' energy: -52.339 flat angles P-C4'-P energy: -33.921 tors. eta vs tors. theta energy: -74.088 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: 2, replica: 8 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -826.430594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.430594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.863970 (E_RNA) where: Base-Base interactions energy: -552.652 where: short stacking energy: -239.605 Base-Backbone interact. energy: -0.595 local terms energy: -274.616377 where: bonds (distance) C4'-P energy: -47.551 bonds (distance) P-C4' energy: -49.420 flat angles C4'-P-C4' energy: -59.340 flat angles P-C4'-P energy: -42.932 tors. eta vs tors. theta energy: -75.374 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: 3, replica: 1 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -768.207603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.207603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.602242 (E_RNA) where: Base-Base interactions energy: -531.295 where: short stacking energy: -227.387 Base-Backbone interact. energy: 1.284 local terms energy: -239.590700 where: bonds (distance) C4'-P energy: -41.581 bonds (distance) P-C4' energy: -48.076 flat angles C4'-P-C4' energy: -49.459 flat angles P-C4'-P energy: -37.374 tors. eta vs tors. theta energy: -63.101 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: 4, replica: 4 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -761.605495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.605495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.576205 (E_RNA) where: Base-Base interactions energy: -530.369 where: short stacking energy: -219.904 Base-Backbone interact. energy: 0.542 local terms energy: -234.749674 where: bonds (distance) C4'-P energy: -44.630 bonds (distance) P-C4' energy: -36.423 flat angles C4'-P-C4' energy: -52.469 flat angles P-C4'-P energy: -31.216 tors. eta vs tors. theta energy: -70.012 Dist. restrs. and SS energy: 2.971 (S_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: 170 Temperature: 1.100000 Total energy: -675.804449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.804449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.971803 (E_RNA) where: Base-Base interactions energy: -458.405 where: short stacking energy: -187.741 Base-Backbone interact. energy: -1.442 local terms energy: -217.125289 where: bonds (distance) C4'-P energy: -37.199 bonds (distance) P-C4' energy: -45.563 flat angles C4'-P-C4' energy: -48.288 flat angles P-C4'-P energy: -33.235 tors. eta vs tors. theta energy: -52.841 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -671.888645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.888645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.091321 (E_RNA) where: Base-Base interactions energy: -447.464 where: short stacking energy: -201.817 Base-Backbone interact. energy: -0.394 local terms energy: -225.233192 where: bonds (distance) C4'-P energy: -39.436 bonds (distance) P-C4' energy: -46.237 flat angles C4'-P-C4' energy: -48.257 flat angles P-C4'-P energy: -31.794 tors. eta vs tors. theta energy: -59.509 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: 7, replica: 5 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -638.359342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.359342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.835154 (E_RNA) where: Base-Base interactions energy: -428.196 where: short stacking energy: -197.930 Base-Backbone interact. energy: 4.851 local terms energy: -215.489942 where: bonds (distance) C4'-P energy: -38.062 bonds (distance) P-C4' energy: -33.034 flat angles C4'-P-C4' energy: -50.601 flat angles P-C4'-P energy: -35.295 tors. eta vs tors. theta energy: -58.498 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -606.262695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.262695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.727544 (E_RNA) where: Base-Base interactions energy: -402.412 where: short stacking energy: -158.209 Base-Backbone interact. energy: -1.228 local terms energy: -204.087879 where: bonds (distance) C4'-P energy: -39.963 bonds (distance) P-C4' energy: -44.300 flat angles C4'-P-C4' energy: -44.905 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: -49.116 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: 9, replica: 6 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -595.928726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.928726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.165070 (E_RNA) where: Base-Base interactions energy: -410.500 where: short stacking energy: -159.715 Base-Backbone interact. energy: -2.230 local terms energy: -188.434444 where: bonds (distance) C4'-P energy: -48.684 bonds (distance) P-C4' energy: -30.879 flat angles C4'-P-C4' energy: -41.026 flat angles P-C4'-P energy: -28.553 tors. eta vs tors. theta energy: -39.293 Dist. restrs. and SS energy: 5.236 (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: 7 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -591.975626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.975626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.184931 (E_RNA) where: Base-Base interactions energy: -398.117 where: short stacking energy: -167.393 Base-Backbone interact. energy: -0.159 local terms energy: -194.909300 where: bonds (distance) C4'-P energy: -43.510 bonds (distance) P-C4' energy: -34.120 flat angles C4'-P-C4' energy: -46.923 flat angles P-C4'-P energy: -25.660 tors. eta vs tors. theta energy: -44.696 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: 1, replica: 3 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -801.304027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.304027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.738251 (E_RNA) where: Base-Base interactions energy: -551.403 where: short stacking energy: -234.934 Base-Backbone interact. energy: 0.598 local terms energy: -250.932835 where: bonds (distance) C4'-P energy: -44.508 bonds (distance) P-C4' energy: -46.679 flat angles C4'-P-C4' energy: -53.045 flat angles P-C4'-P energy: -37.943 tors. eta vs tors. theta energy: -68.758 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -842.665540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.665540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.156525 (E_RNA) where: Base-Base interactions energy: -588.841 where: short stacking energy: -253.409 Base-Backbone interact. energy: -2.434 local terms energy: -252.881872 where: bonds (distance) C4'-P energy: -48.381 bonds (distance) P-C4' energy: -38.155 flat angles C4'-P-C4' energy: -47.972 flat angles P-C4'-P energy: -37.484 tors. eta vs tors. theta energy: -80.890 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: 3, replica: 1 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -774.349609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.349609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.099983 (E_RNA) where: Base-Base interactions energy: -542.698 where: short stacking energy: -228.518 Base-Backbone interact. energy: -0.216 local terms energy: -232.185782 where: bonds (distance) C4'-P energy: -41.976 bonds (distance) P-C4' energy: -43.329 flat angles C4'-P-C4' energy: -45.279 flat angles P-C4'-P energy: -34.741 tors. eta vs tors. theta energy: -66.861 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -756.147879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.147879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.015798 (E_RNA) where: Base-Base interactions energy: -516.777 where: short stacking energy: -224.080 Base-Backbone interact. energy: -0.828 local terms energy: -240.411009 where: bonds (distance) C4'-P energy: -40.219 bonds (distance) P-C4' energy: -45.528 flat angles C4'-P-C4' energy: -54.770 flat angles P-C4'-P energy: -32.754 tors. eta vs tors. theta energy: -67.141 Dist. restrs. and SS energy: 1.868 (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: 2 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -692.395164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.395164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.794998 (E_RNA) where: Base-Base interactions energy: -467.006 where: short stacking energy: -198.545 Base-Backbone interact. energy: -0.373 local terms energy: -226.416463 where: bonds (distance) C4'-P energy: -43.644 bonds (distance) P-C4' energy: -41.726 flat angles C4'-P-C4' energy: -50.683 flat angles P-C4'-P energy: -35.552 tors. eta vs tors. theta energy: -54.810 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: 6, replica: 9 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -673.255428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.255428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.714445 (E_RNA) where: Base-Base interactions energy: -450.941 where: short stacking energy: -183.424 Base-Backbone interact. energy: 0.856 local terms energy: -224.628794 where: bonds (distance) C4'-P energy: -46.375 bonds (distance) P-C4' energy: -46.063 flat angles C4'-P-C4' energy: -47.109 flat angles P-C4'-P energy: -29.911 tors. eta vs tors. theta energy: -55.170 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: 7, replica: 5 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -627.272679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.272679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.423029 (E_RNA) where: Base-Base interactions energy: -418.373 where: short stacking energy: -189.658 Base-Backbone interact. energy: -0.643 local terms energy: -211.406268 where: bonds (distance) C4'-P energy: -38.191 bonds (distance) P-C4' energy: -42.976 flat angles C4'-P-C4' energy: -46.960 flat angles P-C4'-P energy: -29.584 tors. eta vs tors. theta energy: -53.694 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: 8, replica: 10 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -614.726681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.726681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.229748 (E_RNA) where: Base-Base interactions energy: -405.605 where: short stacking energy: -164.192 Base-Backbone interact. energy: -0.535 local terms energy: -209.090187 where: bonds (distance) C4'-P energy: -42.720 bonds (distance) P-C4' energy: -43.174 flat angles C4'-P-C4' energy: -44.876 flat angles P-C4'-P energy: -27.645 tors. eta vs tors. theta energy: -50.676 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -583.272384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.272384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.569852 (E_RNA) where: Base-Base interactions energy: -390.390 where: short stacking energy: -168.011 Base-Backbone interact. energy: -0.421 local terms energy: -193.758500 where: bonds (distance) C4'-P energy: -33.735 bonds (distance) P-C4' energy: -41.413 flat angles C4'-P-C4' energy: -45.578 flat angles P-C4'-P energy: -28.322 tors. eta vs tors. theta energy: -44.710 Dist. restrs. and SS energy: 1.297 (S_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: 171 Temperature: 1.350000 Total energy: -576.374490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.374490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.684776 (E_RNA) where: Base-Base interactions energy: -389.467 where: short stacking energy: -166.840 Base-Backbone interact. energy: 1.116 local terms energy: -189.333744 where: bonds (distance) C4'-P energy: -26.112 bonds (distance) P-C4' energy: -36.486 flat angles C4'-P-C4' energy: -46.635 flat angles P-C4'-P energy: -27.244 tors. eta vs tors. theta energy: -52.856 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: 8 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -856.215848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.215848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.667808 (E_RNA) where: Base-Base interactions energy: -588.141 where: short stacking energy: -244.667 Base-Backbone interact. energy: -0.843 local terms energy: -268.684260 where: bonds (distance) C4'-P energy: -45.597 bonds (distance) P-C4' energy: -49.086 flat angles C4'-P-C4' energy: -57.962 flat angles P-C4'-P energy: -36.653 tors. eta vs tors. theta energy: -79.385 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: 2, replica: 3 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -795.439895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.439895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.208691 (E_RNA) where: Base-Base interactions energy: -546.060 where: short stacking energy: -234.944 Base-Backbone interact. energy: -0.761 local terms energy: -250.387533 where: bonds (distance) C4'-P energy: -47.867 bonds (distance) P-C4' energy: -41.311 flat angles C4'-P-C4' energy: -47.261 flat angles P-C4'-P energy: -38.310 tors. eta vs tors. theta energy: -75.639 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: 3, replica: 1 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -785.767436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.767436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.785845 (E_RNA) where: Base-Base interactions energy: -540.202 where: short stacking energy: -228.821 Base-Backbone interact. energy: -1.824 local terms energy: -244.759764 where: bonds (distance) C4'-P energy: -49.371 bonds (distance) P-C4' energy: -44.303 flat angles C4'-P-C4' energy: -45.639 flat angles P-C4'-P energy: -33.604 tors. eta vs tors. theta energy: -71.843 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: 4, replica: 4 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -738.410286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.410286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.651255 (E_RNA) where: Base-Base interactions energy: -509.988 where: short stacking energy: -200.534 Base-Backbone interact. energy: -0.381 local terms energy: -230.282651 where: bonds (distance) C4'-P energy: -47.698 bonds (distance) P-C4' energy: -41.300 flat angles C4'-P-C4' energy: -42.760 flat angles P-C4'-P energy: -32.014 tors. eta vs tors. theta energy: -66.511 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: 5, replica: 2 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -695.056900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.056900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.962685 (E_RNA) where: Base-Base interactions energy: -464.566 where: short stacking energy: -200.942 Base-Backbone interact. energy: -0.109 local terms energy: -231.288234 where: bonds (distance) C4'-P energy: -48.638 bonds (distance) P-C4' energy: -38.615 flat angles C4'-P-C4' energy: -52.722 flat angles P-C4'-P energy: -32.991 tors. eta vs tors. theta energy: -58.322 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -664.994262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.994262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.004071 (E_RNA) where: Base-Base interactions energy: -445.023 where: short stacking energy: -187.909 Base-Backbone interact. energy: -0.704 local terms energy: -221.276485 where: bonds (distance) C4'-P energy: -40.218 bonds (distance) P-C4' energy: -44.982 flat angles C4'-P-C4' energy: -47.929 flat angles P-C4'-P energy: -31.524 tors. eta vs tors. theta energy: -56.623 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: 7, replica: 5 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -608.190836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.190836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.885683 (E_RNA) where: Base-Base interactions energy: -409.360 where: short stacking energy: -167.903 Base-Backbone interact. energy: 0.937 local terms energy: -200.463264 where: bonds (distance) C4'-P energy: -33.080 bonds (distance) P-C4' energy: -39.368 flat angles C4'-P-C4' energy: -44.802 flat angles P-C4'-P energy: -28.695 tors. eta vs tors. theta energy: -54.518 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: 10 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -610.832864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.832864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.656761 (E_RNA) where: Base-Base interactions energy: -413.030 where: short stacking energy: -173.347 Base-Backbone interact. energy: -2.055 local terms energy: -196.572417 where: bonds (distance) C4'-P energy: -35.821 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -44.566 flat angles P-C4'-P energy: -33.052 tors. eta vs tors. theta energy: -53.146 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: 9, replica: 7 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -581.115895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.115895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.618297 (E_RNA) where: Base-Base interactions energy: -396.270 where: short stacking energy: -173.779 Base-Backbone interact. energy: -0.185 local terms energy: -187.163190 where: bonds (distance) C4'-P energy: -34.926 bonds (distance) P-C4' energy: -40.016 flat angles C4'-P-C4' energy: -35.317 flat angles P-C4'-P energy: -29.016 tors. eta vs tors. theta energy: -47.889 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: 10, replica: 6 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -562.944479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.944479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.578343 (E_RNA) where: Base-Base interactions energy: -376.339 where: short stacking energy: -158.329 Base-Backbone interact. energy: -4.085 local terms energy: -184.154234 where: bonds (distance) C4'-P energy: -36.908 bonds (distance) P-C4' energy: -43.884 flat angles C4'-P-C4' energy: -45.620 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -39.770 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: 1, replica: 8 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -834.192074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.192074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.928186 (E_RNA) where: Base-Base interactions energy: -555.745 where: short stacking energy: -238.649 Base-Backbone interact. energy: -1.012 local terms energy: -279.171801 where: bonds (distance) C4'-P energy: -54.810 bonds (distance) P-C4' energy: -49.438 flat angles C4'-P-C4' energy: -56.323 flat angles P-C4'-P energy: -38.814 tors. eta vs tors. theta energy: -79.787 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: 2, replica: 1 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -777.809145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.809145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.133871 (E_RNA) where: Base-Base interactions energy: -521.291 where: short stacking energy: -216.524 Base-Backbone interact. energy: -0.558 local terms energy: -256.284488 where: bonds (distance) C4'-P energy: -46.838 bonds (distance) P-C4' energy: -52.645 flat angles C4'-P-C4' energy: -55.277 flat angles P-C4'-P energy: -36.602 tors. eta vs tors. theta energy: -64.922 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: 3, replica: 3 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -773.669403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.669403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.526841 (E_RNA) where: Base-Base interactions energy: -526.170 where: short stacking energy: -222.807 Base-Backbone interact. energy: -1.875 local terms energy: -248.482168 where: bonds (distance) C4'-P energy: -43.314 bonds (distance) P-C4' energy: -41.857 flat angles C4'-P-C4' energy: -54.093 flat angles P-C4'-P energy: -34.469 tors. eta vs tors. theta energy: -74.750 Dist. restrs. and SS energy: 2.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -759.218053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.218053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.129056 (E_RNA) where: Base-Base interactions energy: -507.249 where: short stacking energy: -213.350 Base-Backbone interact. energy: -0.485 local terms energy: -252.395106 where: bonds (distance) C4'-P energy: -49.331 bonds (distance) P-C4' energy: -48.823 flat angles C4'-P-C4' energy: -56.285 flat angles P-C4'-P energy: -35.258 tors. eta vs tors. theta energy: -62.698 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: 5, replica: 2 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -709.827168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.827168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.117777 (E_RNA) where: Base-Base interactions energy: -474.962 where: short stacking energy: -214.499 Base-Backbone interact. energy: -0.373 local terms energy: -235.782293 where: bonds (distance) C4'-P energy: -42.870 bonds (distance) P-C4' energy: -40.747 flat angles C4'-P-C4' energy: -55.100 flat angles P-C4'-P energy: -27.321 tors. eta vs tors. theta energy: -69.744 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: 6, replica: 5 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -632.400594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.400594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.599267 (E_RNA) where: Base-Base interactions energy: -423.266 where: short stacking energy: -184.867 Base-Backbone interact. energy: -0.110 local terms energy: -210.223021 where: bonds (distance) C4'-P energy: -37.378 bonds (distance) P-C4' energy: -41.193 flat angles C4'-P-C4' energy: -48.039 flat angles P-C4'-P energy: -34.151 tors. eta vs tors. theta energy: -49.463 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: 7, replica: 9 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -641.675506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.675506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.075640 (E_RNA) where: Base-Base interactions energy: -428.102 where: short stacking energy: -176.324 Base-Backbone interact. energy: -0.550 local terms energy: -214.423326 where: bonds (distance) C4'-P energy: -42.739 bonds (distance) P-C4' energy: -40.487 flat angles C4'-P-C4' energy: -50.102 flat angles P-C4'-P energy: -29.368 tors. eta vs tors. theta energy: -51.727 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: 8, replica: 7 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -608.149470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.149470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.310057 (E_RNA) where: Base-Base interactions energy: -404.112 where: short stacking energy: -169.517 Base-Backbone interact. energy: -0.702 local terms energy: -204.495626 where: bonds (distance) C4'-P energy: -40.654 bonds (distance) P-C4' energy: -40.163 flat angles C4'-P-C4' energy: -48.471 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -51.039 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: 9, replica: 10 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -595.321181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.321181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.035913 (E_RNA) where: Base-Base interactions energy: -389.749 where: short stacking energy: -151.251 Base-Backbone interact. energy: -1.191 local terms energy: -207.096241 where: bonds (distance) C4'-P energy: -48.077 bonds (distance) P-C4' energy: -36.866 flat angles C4'-P-C4' energy: -47.577 flat angles P-C4'-P energy: -38.185 tors. eta vs tors. theta energy: -36.391 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: 10, replica: 6 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -597.467128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.467128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.365425 (E_RNA) where: Base-Base interactions energy: -403.599 where: short stacking energy: -166.082 Base-Backbone interact. energy: 1.182 local terms energy: -196.948725 where: bonds (distance) C4'-P energy: -44.951 bonds (distance) P-C4' energy: -41.833 flat angles C4'-P-C4' energy: -43.732 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -42.589 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: 1, replica: 8 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -832.052298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.052298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.781474 (E_RNA) where: Base-Base interactions energy: -569.016 where: short stacking energy: -245.477 Base-Backbone interact. energy: -0.395 local terms energy: -263.369837 where: bonds (distance) C4'-P energy: -52.466 bonds (distance) P-C4' energy: -42.228 flat angles C4'-P-C4' energy: -53.856 flat angles P-C4'-P energy: -38.350 tors. eta vs tors. theta energy: -76.470 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: 1 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -792.037706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.037706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.332644 (E_RNA) where: Base-Base interactions energy: -548.454 where: short stacking energy: -219.496 Base-Backbone interact. energy: -0.646 local terms energy: -243.232303 where: bonds (distance) C4'-P energy: -42.711 bonds (distance) P-C4' energy: -45.027 flat angles C4'-P-C4' energy: -46.796 flat angles P-C4'-P energy: -35.841 tors. eta vs tors. theta energy: -72.857 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -775.044967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.044967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.205005 (E_RNA) where: Base-Base interactions energy: -521.391 where: short stacking energy: -232.419 Base-Backbone interact. energy: -1.314 local terms energy: -253.499869 where: bonds (distance) C4'-P energy: -45.258 bonds (distance) P-C4' energy: -46.672 flat angles C4'-P-C4' energy: -53.909 flat angles P-C4'-P energy: -34.577 tors. eta vs tors. theta energy: -73.084 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: 4, replica: 4 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -783.132458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.132458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.997234 (E_RNA) where: Base-Base interactions energy: -531.282 where: short stacking energy: -227.220 Base-Backbone interact. energy: -0.116 local terms energy: -252.599298 where: bonds (distance) C4'-P energy: -53.770 bonds (distance) P-C4' energy: -49.871 flat angles C4'-P-C4' energy: -42.966 flat angles P-C4'-P energy: -32.284 tors. eta vs tors. theta energy: -73.708 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -667.434437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.434437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.823743 (E_RNA) where: Base-Base interactions energy: -464.893 where: short stacking energy: -200.856 Base-Backbone interact. energy: -1.077 local terms energy: -201.854187 where: bonds (distance) C4'-P energy: -37.442 bonds (distance) P-C4' energy: -37.895 flat angles C4'-P-C4' energy: -48.241 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -54.186 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: 5 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -643.069531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.069531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.423850 (E_RNA) where: Base-Base interactions energy: -434.131 where: short stacking energy: -176.416 Base-Backbone interact. energy: 0.490 local terms energy: -211.783025 where: bonds (distance) C4'-P energy: -41.726 bonds (distance) P-C4' energy: -40.712 flat angles C4'-P-C4' energy: -38.772 flat angles P-C4'-P energy: -39.904 tors. eta vs tors. theta energy: -50.669 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: 7, replica: 9 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -642.357660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.357660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.736388 (E_RNA) where: Base-Base interactions energy: -428.333 where: short stacking energy: -190.527 Base-Backbone interact. energy: -0.725 local terms energy: -215.678689 where: bonds (distance) C4'-P energy: -43.173 bonds (distance) P-C4' energy: -44.980 flat angles C4'-P-C4' energy: -47.542 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -57.065 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: 8, replica: 7 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -601.781947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.781947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.468316 (E_RNA) where: Base-Base interactions energy: -409.823 where: short stacking energy: -175.975 Base-Backbone interact. energy: 2.919 local terms energy: -196.564079 where: bonds (distance) C4'-P energy: -37.859 bonds (distance) P-C4' energy: -36.218 flat angles C4'-P-C4' energy: -47.532 flat angles P-C4'-P energy: -26.574 tors. eta vs tors. theta energy: -48.381 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: 6 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -615.746863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.746863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.942196 (E_RNA) where: Base-Base interactions energy: -428.368 where: short stacking energy: -186.884 Base-Backbone interact. energy: -0.347 local terms energy: -188.226977 where: bonds (distance) C4'-P energy: -30.401 bonds (distance) P-C4' energy: -39.171 flat angles C4'-P-C4' energy: -48.004 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -47.803 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -559.489259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.489259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.631322 (E_RNA) where: Base-Base interactions energy: -391.976 where: short stacking energy: -159.760 Base-Backbone interact. energy: 2.588 local terms energy: -171.242636 where: bonds (distance) C4'-P energy: -31.759 bonds (distance) P-C4' energy: -36.128 flat angles C4'-P-C4' energy: -39.014 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -39.519 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: 8 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -841.181150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.181150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.954153 (E_RNA) where: Base-Base interactions energy: -580.776 where: short stacking energy: -242.456 Base-Backbone interact. energy: -0.435 local terms energy: -260.743650 where: bonds (distance) C4'-P energy: -50.167 bonds (distance) P-C4' energy: -44.549 flat angles C4'-P-C4' energy: -51.658 flat angles P-C4'-P energy: -34.256 tors. eta vs tors. theta energy: -80.113 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: 2, replica: 1 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -809.818445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.818445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.042701 (E_RNA) where: Base-Base interactions energy: -553.384 where: short stacking energy: -240.052 Base-Backbone interact. energy: -2.003 local terms energy: -255.655204 where: bonds (distance) C4'-P energy: -47.200 bonds (distance) P-C4' energy: -46.992 flat angles C4'-P-C4' energy: -55.297 flat angles P-C4'-P energy: -36.231 tors. eta vs tors. theta energy: -69.936 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: 3 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -773.169984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.169984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.009700 (E_RNA) where: Base-Base interactions energy: -529.892 where: short stacking energy: -234.714 Base-Backbone interact. energy: -1.064 local terms energy: -243.053045 where: bonds (distance) C4'-P energy: -48.625 bonds (distance) P-C4' energy: -45.877 flat angles C4'-P-C4' energy: -46.385 flat angles P-C4'-P energy: -26.694 tors. eta vs tors. theta energy: -75.471 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: 4 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -775.702655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.702655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.175515 (E_RNA) where: Base-Base interactions energy: -537.570 where: short stacking energy: -228.267 Base-Backbone interact. energy: -0.197 local terms energy: -238.408709 where: bonds (distance) C4'-P energy: -42.281 bonds (distance) P-C4' energy: -38.331 flat angles C4'-P-C4' energy: -54.503 flat angles P-C4'-P energy: -38.397 tors. eta vs tors. theta energy: -64.897 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: 5, replica: 2 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -671.928687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.928687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.409741 (E_RNA) where: Base-Base interactions energy: -449.628 where: short stacking energy: -209.905 Base-Backbone interact. energy: -0.063 local terms energy: -223.718848 where: bonds (distance) C4'-P energy: -34.703 bonds (distance) P-C4' energy: -45.955 flat angles C4'-P-C4' energy: -44.910 flat angles P-C4'-P energy: -38.842 tors. eta vs tors. theta energy: -59.309 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: 9 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -636.917683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.917683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.254721 (E_RNA) where: Base-Base interactions energy: -427.405 where: short stacking energy: -194.574 Base-Backbone interact. energy: -0.194 local terms energy: -210.655614 where: bonds (distance) C4'-P energy: -37.086 bonds (distance) P-C4' energy: -42.159 flat angles C4'-P-C4' energy: -50.409 flat angles P-C4'-P energy: -30.624 tors. eta vs tors. theta energy: -50.378 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: 7, replica: 5 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -632.231693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.231693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.526910 (E_RNA) where: Base-Base interactions energy: -423.539 where: short stacking energy: -178.966 Base-Backbone interact. energy: -0.350 local terms energy: -209.638387 where: bonds (distance) C4'-P energy: -33.536 bonds (distance) P-C4' energy: -49.796 flat angles C4'-P-C4' energy: -47.699 flat angles P-C4'-P energy: -34.619 tors. eta vs tors. theta energy: -43.988 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -624.133927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.133927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.851628 (E_RNA) where: Base-Base interactions energy: -440.418 where: short stacking energy: -186.090 Base-Backbone interact. energy: -1.326 local terms energy: -184.108143 where: bonds (distance) C4'-P energy: -29.337 bonds (distance) P-C4' energy: -32.826 flat angles C4'-P-C4' energy: -44.600 flat angles P-C4'-P energy: -30.218 tors. eta vs tors. theta energy: -47.128 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: 9, replica: 7 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -571.644330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.644330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.689524 (E_RNA) where: Base-Base interactions energy: -376.612 where: short stacking energy: -153.547 Base-Backbone interact. energy: -2.036 local terms energy: -194.041205 where: bonds (distance) C4'-P energy: -33.526 bonds (distance) P-C4' energy: -42.373 flat angles C4'-P-C4' energy: -39.257 flat angles P-C4'-P energy: -30.775 tors. eta vs tors. theta energy: -48.110 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: 10, replica: 10 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -599.204999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.204999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.251894 (E_RNA) where: Base-Base interactions energy: -397.498 where: short stacking energy: -168.796 Base-Backbone interact. energy: -0.077 local terms energy: -202.676607 where: bonds (distance) C4'-P energy: -38.840 bonds (distance) P-C4' energy: -41.845 flat angles C4'-P-C4' energy: -49.894 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -46.813 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: 1, replica: 1 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -808.401629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.401629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.011525 (E_RNA) where: Base-Base interactions energy: -551.079 where: short stacking energy: -232.349 Base-Backbone interact. energy: -0.539 local terms energy: -257.393668 where: bonds (distance) C4'-P energy: -38.590 bonds (distance) P-C4' energy: -50.384 flat angles C4'-P-C4' energy: -56.712 flat angles P-C4'-P energy: -36.411 tors. eta vs tors. theta energy: -75.296 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: 2, replica: 8 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -842.897446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.897446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.312369 (E_RNA) where: Base-Base interactions energy: -584.611 where: short stacking energy: -252.795 Base-Backbone interact. energy: -0.985 local terms energy: -258.717105 where: bonds (distance) C4'-P energy: -39.140 bonds (distance) P-C4' energy: -42.313 flat angles C4'-P-C4' energy: -57.376 flat angles P-C4'-P energy: -39.339 tors. eta vs tors. theta energy: -80.549 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: 3, replica: 3 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -765.221513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.221513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.039396 (E_RNA) where: Base-Base interactions energy: -518.497 where: short stacking energy: -223.096 Base-Backbone interact. energy: 0.550 local terms energy: -248.092523 where: bonds (distance) C4'-P energy: -42.964 bonds (distance) P-C4' energy: -50.732 flat angles C4'-P-C4' energy: -56.318 flat angles P-C4'-P energy: -29.751 tors. eta vs tors. theta energy: -68.327 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: 4 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -760.070245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.070245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.994506 (E_RNA) where: Base-Base interactions energy: -524.821 where: short stacking energy: -215.939 Base-Backbone interact. energy: -0.749 local terms energy: -235.424576 where: bonds (distance) C4'-P energy: -43.990 bonds (distance) P-C4' energy: -47.843 flat angles C4'-P-C4' energy: -52.646 flat angles P-C4'-P energy: -26.514 tors. eta vs tors. theta energy: -64.432 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: 5, replica: 2 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -691.638945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.638945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.436760 (E_RNA) where: Base-Base interactions energy: -456.198 where: short stacking energy: -196.388 Base-Backbone interact. energy: -0.215 local terms energy: -236.023893 where: bonds (distance) C4'-P energy: -40.025 bonds (distance) P-C4' energy: -46.355 flat angles C4'-P-C4' energy: -56.103 flat angles P-C4'-P energy: -36.839 tors. eta vs tors. theta energy: -56.703 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: 6, replica: 9 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -651.911038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.911038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.369226 (E_RNA) where: Base-Base interactions energy: -433.726 where: short stacking energy: -195.387 Base-Backbone interact. energy: 1.410 local terms energy: -222.052581 where: bonds (distance) C4'-P energy: -35.580 bonds (distance) P-C4' energy: -50.654 flat angles C4'-P-C4' energy: -51.045 flat angles P-C4'-P energy: -26.718 tors. eta vs tors. theta energy: -58.057 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: 7, replica: 5 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -643.260584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.260584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.072015 (E_RNA) where: Base-Base interactions energy: -420.060 where: short stacking energy: -181.695 Base-Backbone interact. energy: 0.467 local terms energy: -227.479443 where: bonds (distance) C4'-P energy: -45.426 bonds (distance) P-C4' energy: -44.194 flat angles C4'-P-C4' energy: -46.392 flat angles P-C4'-P energy: -32.368 tors. eta vs tors. theta energy: -59.100 Dist. restrs. and SS energy: 3.811 (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: 176 Temperature: 1.250000 Total energy: -611.946976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.946976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.737429 (E_RNA) where: Base-Base interactions energy: -422.297 where: short stacking energy: -172.852 Base-Backbone interact. energy: -0.844 local terms energy: -189.596218 where: bonds (distance) C4'-P energy: -35.385 bonds (distance) P-C4' energy: -37.060 flat angles C4'-P-C4' energy: -42.693 flat angles P-C4'-P energy: -27.665 tors. eta vs tors. theta energy: -46.792 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -598.480942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.480942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.388462 (E_RNA) where: Base-Base interactions energy: -405.405 where: short stacking energy: -178.724 Base-Backbone interact. energy: -1.299 local terms energy: -192.684642 where: bonds (distance) C4'-P energy: -39.564 bonds (distance) P-C4' energy: -36.149 flat angles C4'-P-C4' energy: -36.665 flat angles P-C4'-P energy: -36.029 tors. eta vs tors. theta energy: -44.276 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: 10, replica: 7 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -562.953885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.953885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.870004 (E_RNA) where: Base-Base interactions energy: -389.879 where: short stacking energy: -156.659 Base-Backbone interact. energy: -0.296 local terms energy: -173.694648 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -45.375 flat angles C4'-P-C4' energy: -44.700 flat angles P-C4'-P energy: -12.269 tors. eta vs tors. theta energy: -45.098 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: 1, replica: 1 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -809.397687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.397687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.414499 (E_RNA) where: Base-Base interactions energy: -548.806 where: short stacking energy: -231.783 Base-Backbone interact. energy: -0.548 local terms energy: -261.060845 where: bonds (distance) C4'-P energy: -44.793 bonds (distance) P-C4' energy: -52.065 flat angles C4'-P-C4' energy: -52.356 flat angles P-C4'-P energy: -40.722 tors. eta vs tors. theta energy: -71.125 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -826.616722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.616722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.112633 (E_RNA) where: Base-Base interactions energy: -568.939 where: short stacking energy: -232.153 Base-Backbone interact. energy: -0.883 local terms energy: -258.291190 where: bonds (distance) C4'-P energy: -46.052 bonds (distance) P-C4' energy: -44.538 flat angles C4'-P-C4' energy: -54.621 flat angles P-C4'-P energy: -36.162 tors. eta vs tors. theta energy: -76.918 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. 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: -780.912203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.912203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.472037 (E_RNA) where: Base-Base interactions energy: -537.830 where: short stacking energy: -219.071 Base-Backbone interact. energy: -0.118 local terms energy: -243.524537 where: bonds (distance) C4'-P energy: -45.992 bonds (distance) P-C4' energy: -36.742 flat angles C4'-P-C4' energy: -48.465 flat angles P-C4'-P energy: -43.326 tors. eta vs tors. theta energy: -69.000 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -763.337370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.337370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.199513 (E_RNA) where: Base-Base interactions energy: -528.425 where: short stacking energy: -215.626 Base-Backbone interact. energy: -0.961 local terms energy: -234.813251 where: bonds (distance) C4'-P energy: -41.962 bonds (distance) P-C4' energy: -38.149 flat angles C4'-P-C4' energy: -43.604 flat angles P-C4'-P energy: -40.085 tors. eta vs tors. theta energy: -71.013 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: 2 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -684.390060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.390060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.022079 (E_RNA) where: Base-Base interactions energy: -453.526 where: short stacking energy: -193.846 Base-Backbone interact. energy: -1.269 local terms energy: -231.226941 where: bonds (distance) C4'-P energy: -42.533 bonds (distance) P-C4' energy: -42.531 flat angles C4'-P-C4' energy: -51.688 flat angles P-C4'-P energy: -32.800 tors. eta vs tors. theta energy: -61.676 Dist. restrs. and SS energy: 1.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -655.919575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.919575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.349583 (E_RNA) where: Base-Base interactions energy: -421.013 where: short stacking energy: -187.306 Base-Backbone interact. energy: -0.478 local terms energy: -236.858478 where: bonds (distance) C4'-P energy: -54.132 bonds (distance) P-C4' energy: -47.872 flat angles C4'-P-C4' energy: -44.914 flat angles P-C4'-P energy: -33.068 tors. eta vs tors. theta energy: -56.872 Dist. restrs. and SS energy: 2.430 (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: 9 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -620.079292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.079292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.505985 (E_RNA) where: Base-Base interactions energy: -414.076 where: short stacking energy: -180.772 Base-Backbone interact. energy: 1.272 local terms energy: -209.701564 where: bonds (distance) C4'-P energy: -42.440 bonds (distance) P-C4' energy: -43.588 flat angles C4'-P-C4' energy: -39.858 flat angles P-C4'-P energy: -32.672 tors. eta vs tors. theta energy: -51.144 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: 8, replica: 10 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -616.892059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.892059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.577585 (E_RNA) where: Base-Base interactions energy: -412.668 where: short stacking energy: -168.840 Base-Backbone interact. energy: 1.006 local terms energy: -205.914704 where: bonds (distance) C4'-P energy: -36.626 bonds (distance) P-C4' energy: -37.148 flat angles C4'-P-C4' energy: -45.449 flat angles P-C4'-P energy: -30.954 tors. eta vs tors. theta energy: -55.738 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: 9, replica: 6 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -614.602099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.602099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.041330 (E_RNA) where: Base-Base interactions energy: -411.055 where: short stacking energy: -179.863 Base-Backbone interact. energy: -0.771 local terms energy: -205.214896 where: bonds (distance) C4'-P energy: -36.680 bonds (distance) P-C4' energy: -48.872 flat angles C4'-P-C4' energy: -47.465 flat angles P-C4'-P energy: -25.838 tors. eta vs tors. theta energy: -46.360 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: 10, replica: 7 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -584.187842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.187842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.378098 (E_RNA) where: Base-Base interactions energy: -385.537 where: short stacking energy: -159.987 Base-Backbone interact. energy: -0.405 local terms energy: -199.436101 where: bonds (distance) C4'-P energy: -33.627 bonds (distance) P-C4' energy: -47.788 flat angles C4'-P-C4' energy: -49.442 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -43.780 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: 1, replica: 8 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -829.591191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.591191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.862588 (E_RNA) where: Base-Base interactions energy: -564.279 where: short stacking energy: -249.075 Base-Backbone interact. energy: 0.197 local terms energy: -265.781353 where: bonds (distance) C4'-P energy: -47.613 bonds (distance) P-C4' energy: -50.475 flat angles C4'-P-C4' energy: -52.208 flat angles P-C4'-P energy: -36.150 tors. eta vs tors. theta energy: -79.335 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -787.033122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.033122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.310265 (E_RNA) where: Base-Base interactions energy: -538.468 where: short stacking energy: -223.325 Base-Backbone interact. energy: -0.995 local terms energy: -247.847716 where: bonds (distance) C4'-P energy: -41.423 bonds (distance) P-C4' energy: -49.094 flat angles C4'-P-C4' energy: -46.692 flat angles P-C4'-P energy: -39.399 tors. eta vs tors. theta energy: -71.240 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: 3, replica: 3 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -779.440619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.440619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.613536 (E_RNA) where: Base-Base interactions energy: -518.529 where: short stacking energy: -220.516 Base-Backbone interact. energy: -0.272 local terms energy: -261.813214 where: bonds (distance) C4'-P energy: -48.103 bonds (distance) P-C4' energy: -43.408 flat angles C4'-P-C4' energy: -52.064 flat angles P-C4'-P energy: -42.024 tors. eta vs tors. theta energy: -76.215 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: 4 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -761.463712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.463712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.260576 (E_RNA) where: Base-Base interactions energy: -514.028 where: short stacking energy: -219.775 Base-Backbone interact. energy: -1.866 local terms energy: -247.366422 where: bonds (distance) C4'-P energy: -47.115 bonds (distance) P-C4' energy: -49.166 flat angles C4'-P-C4' energy: -49.956 flat angles P-C4'-P energy: -35.799 tors. eta vs tors. theta energy: -65.330 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: 5, replica: 2 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -668.341459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.341459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.162690 (E_RNA) where: Base-Base interactions energy: -447.551 where: short stacking energy: -210.916 Base-Backbone interact. energy: -0.416 local terms energy: -222.195567 where: bonds (distance) C4'-P energy: -33.256 bonds (distance) P-C4' energy: -47.368 flat angles C4'-P-C4' energy: -49.131 flat angles P-C4'-P energy: -29.264 tors. eta vs tors. theta energy: -63.176 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: 6, replica: 5 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -657.567688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.567688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.064218 (E_RNA) where: Base-Base interactions energy: -428.024 where: short stacking energy: -192.635 Base-Backbone interact. energy: -0.206 local terms energy: -230.833996 where: bonds (distance) C4'-P energy: -37.420 bonds (distance) P-C4' energy: -57.667 flat angles C4'-P-C4' energy: -43.852 flat angles P-C4'-P energy: -35.533 tors. eta vs tors. theta energy: -56.362 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: 178 Temperature: 1.200000 Total energy: -622.520757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.520757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.116128 (E_RNA) where: Base-Base interactions energy: -419.027 where: short stacking energy: -184.781 Base-Backbone interact. energy: 0.778 local terms energy: -204.867050 where: bonds (distance) C4'-P energy: -43.607 bonds (distance) P-C4' energy: -34.194 flat angles C4'-P-C4' energy: -38.498 flat angles P-C4'-P energy: -27.474 tors. eta vs tors. theta energy: -61.093 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: 8, replica: 10 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -631.930344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.930344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.920741 (E_RNA) where: Base-Base interactions energy: -409.388 where: short stacking energy: -179.755 Base-Backbone interact. energy: -0.630 local terms energy: -222.903062 where: bonds (distance) C4'-P energy: -39.125 bonds (distance) P-C4' energy: -49.705 flat angles C4'-P-C4' energy: -50.296 flat angles P-C4'-P energy: -33.445 tors. eta vs tors. theta energy: -50.332 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: 9, replica: 6 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -619.560517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.560517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.076757 (E_RNA) where: Base-Base interactions energy: -417.590 where: short stacking energy: -175.850 Base-Backbone interact. energy: -0.591 local terms energy: -203.895999 where: bonds (distance) C4'-P energy: -33.555 bonds (distance) P-C4' energy: -38.250 flat angles C4'-P-C4' energy: -47.696 flat angles P-C4'-P energy: -29.652 tors. eta vs tors. theta energy: -54.743 Dist. restrs. and SS energy: 2.516 (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: 7 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -582.773266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.773266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.193921 (E_RNA) where: Base-Base interactions energy: -395.481 where: short stacking energy: -162.839 Base-Backbone interact. energy: -0.786 local terms energy: -187.926820 where: bonds (distance) C4'-P energy: -40.776 bonds (distance) P-C4' energy: -33.775 flat angles C4'-P-C4' energy: -44.555 flat angles P-C4'-P energy: -27.742 tors. eta vs tors. theta energy: -41.078 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: 8 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -836.225989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.225989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.765370 (E_RNA) where: Base-Base interactions energy: -576.608 where: short stacking energy: -246.212 Base-Backbone interact. energy: -0.050 local terms energy: -260.107418 where: bonds (distance) C4'-P energy: -42.245 bonds (distance) P-C4' energy: -46.011 flat angles C4'-P-C4' energy: -51.780 flat angles P-C4'-P energy: -42.616 tors. eta vs tors. theta energy: -77.455 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: 2, replica: 3 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -800.168670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.168670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.038898 (E_RNA) where: Base-Base interactions energy: -548.371 where: short stacking energy: -223.892 Base-Backbone interact. energy: -0.081 local terms energy: -253.586683 where: bonds (distance) C4'-P energy: -45.155 bonds (distance) P-C4' energy: -48.892 flat angles C4'-P-C4' energy: -49.344 flat angles P-C4'-P energy: -34.615 tors. eta vs tors. theta energy: -75.581 Dist. restrs. and SS energy: 1.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -772.633942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.633942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.037443 (E_RNA) where: Base-Base interactions energy: -531.941 where: short stacking energy: -215.953 Base-Backbone interact. energy: -0.212 local terms energy: -241.884462 where: bonds (distance) C4'-P energy: -46.168 bonds (distance) P-C4' energy: -47.932 flat angles C4'-P-C4' energy: -54.263 flat angles P-C4'-P energy: -31.042 tors. eta vs tors. theta energy: -62.480 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: 4 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -762.803222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.803222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.517616 (E_RNA) where: Base-Base interactions energy: -518.721 where: short stacking energy: -220.080 Base-Backbone interact. energy: 0.876 local terms energy: -245.673151 where: bonds (distance) C4'-P energy: -53.456 bonds (distance) P-C4' energy: -44.849 flat angles C4'-P-C4' energy: -50.165 flat angles P-C4'-P energy: -31.586 tors. eta vs tors. theta energy: -65.617 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -657.268647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.268647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.476879 (E_RNA) where: Base-Base interactions energy: -447.049 where: short stacking energy: -197.107 Base-Backbone interact. energy: -0.883 local terms energy: -211.544907 where: bonds (distance) C4'-P energy: -38.885 bonds (distance) P-C4' energy: -47.371 flat angles C4'-P-C4' energy: -44.591 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -56.665 Dist. restrs. and SS energy: 2.208 (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: 5 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -650.370669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.370669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.074636 (E_RNA) where: Base-Base interactions energy: -435.651 where: short stacking energy: -179.865 Base-Backbone interact. energy: -0.770 local terms energy: -215.653287 where: bonds (distance) C4'-P energy: -45.101 bonds (distance) P-C4' energy: -41.841 flat angles C4'-P-C4' energy: -43.341 flat angles P-C4'-P energy: -27.976 tors. eta vs tors. theta energy: -57.394 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: 9 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -619.921675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.921675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.261257 (E_RNA) where: Base-Base interactions energy: -401.667 where: short stacking energy: -182.241 Base-Backbone interact. energy: -0.319 local terms energy: -219.274961 where: bonds (distance) C4'-P energy: -28.295 bonds (distance) P-C4' energy: -46.432 flat angles C4'-P-C4' energy: -55.649 flat angles P-C4'-P energy: -32.811 tors. eta vs tors. theta energy: -56.088 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: 8, replica: 6 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -633.422105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.422105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.220656 (E_RNA) where: Base-Base interactions energy: -436.351 where: short stacking energy: -164.085 Base-Backbone interact. energy: -1.723 local terms energy: -198.146560 where: bonds (distance) C4'-P energy: -34.206 bonds (distance) P-C4' energy: -33.327 flat angles C4'-P-C4' energy: -49.488 flat angles P-C4'-P energy: -28.755 tors. eta vs tors. theta energy: -52.370 Dist. restrs. and SS energy: 2.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -596.997903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.997903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.081153 (E_RNA) where: Base-Base interactions energy: -402.677 where: short stacking energy: -170.190 Base-Backbone interact. energy: -0.647 local terms energy: -197.757127 where: bonds (distance) C4'-P energy: -40.890 bonds (distance) P-C4' energy: -39.446 flat angles C4'-P-C4' energy: -39.333 flat angles P-C4'-P energy: -27.278 tors. eta vs tors. theta energy: -50.810 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: 10, replica: 7 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -609.164469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.164469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.310660 (E_RNA) where: Base-Base interactions energy: -403.007 where: short stacking energy: -175.283 Base-Backbone interact. energy: -0.641 local terms energy: -207.661747 where: bonds (distance) C4'-P energy: -38.254 bonds (distance) P-C4' energy: -42.185 flat angles C4'-P-C4' energy: -46.886 flat angles P-C4'-P energy: -32.240 tors. eta vs tors. theta energy: -48.097 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: 1, replica: 8 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -844.777126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.777126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.128119 (E_RNA) where: Base-Base interactions energy: -571.579 where: short stacking energy: -245.523 Base-Backbone interact. energy: -0.284 local terms energy: -273.264661 where: bonds (distance) C4'-P energy: -48.279 bonds (distance) P-C4' energy: -50.751 flat angles C4'-P-C4' energy: -61.340 flat angles P-C4'-P energy: -31.648 tors. eta vs tors. theta energy: -81.245 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -818.917431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.917431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.235408 (E_RNA) where: Base-Base interactions energy: -563.866 where: short stacking energy: -250.446 Base-Backbone interact. energy: -1.497 local terms energy: -254.872385 where: bonds (distance) C4'-P energy: -45.944 bonds (distance) P-C4' energy: -42.725 flat angles C4'-P-C4' energy: -50.625 flat angles P-C4'-P energy: -35.443 tors. eta vs tors. theta energy: -80.135 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -780.144222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.144222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.696658 (E_RNA) where: Base-Base interactions energy: -538.781 where: short stacking energy: -215.578 Base-Backbone interact. energy: -0.685 local terms energy: -241.230282 where: bonds (distance) C4'-P energy: -45.421 bonds (distance) P-C4' energy: -41.561 flat angles C4'-P-C4' energy: -53.543 flat angles P-C4'-P energy: -36.152 tors. eta vs tors. theta energy: -64.554 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -759.548996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.548996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.209006 (E_RNA) where: Base-Base interactions energy: -516.403 where: short stacking energy: -216.181 Base-Backbone interact. energy: -0.096 local terms energy: -243.710163 where: bonds (distance) C4'-P energy: -50.292 bonds (distance) P-C4' energy: -42.352 flat angles C4'-P-C4' energy: -54.824 flat angles P-C4'-P energy: -30.250 tors. eta vs tors. theta energy: -65.991 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: 5 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -681.091541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.091541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.608486 (E_RNA) where: Base-Base interactions energy: -469.856 where: short stacking energy: -190.620 Base-Backbone interact. energy: -0.358 local terms energy: -213.394158 where: bonds (distance) C4'-P energy: -42.771 bonds (distance) P-C4' energy: -39.953 flat angles C4'-P-C4' energy: -46.613 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -57.557 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: 6, replica: 2 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -651.274887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.274887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.135743 (E_RNA) where: Base-Base interactions energy: -435.663 where: short stacking energy: -187.302 Base-Backbone interact. energy: -1.092 local terms energy: -216.380417 where: bonds (distance) C4'-P energy: -34.793 bonds (distance) P-C4' energy: -50.101 flat angles C4'-P-C4' energy: -48.897 flat angles P-C4'-P energy: -30.210 tors. eta vs tors. theta energy: -52.378 Dist. restrs. and SS energy: 1.861 (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: 180 Temperature: 1.200000 Total energy: -637.143464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.143464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.381300 (E_RNA) where: Base-Base interactions energy: -422.357 where: short stacking energy: -189.898 Base-Backbone interact. energy: 0.288 local terms energy: -217.313052 where: bonds (distance) C4'-P energy: -45.235 bonds (distance) P-C4' energy: -34.381 flat angles C4'-P-C4' energy: -47.852 flat angles P-C4'-P energy: -33.737 tors. eta vs tors. theta energy: -56.108 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: 8, replica: 9 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -602.678678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.678678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.160539 (E_RNA) where: Base-Base interactions energy: -393.070 where: short stacking energy: -159.044 Base-Backbone interact. energy: -0.833 local terms energy: -209.256677 where: bonds (distance) C4'-P energy: -32.209 bonds (distance) P-C4' energy: -47.817 flat angles C4'-P-C4' energy: -52.013 flat angles P-C4'-P energy: -30.494 tors. eta vs tors. theta energy: -46.723 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -577.568631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.568631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.793780 (E_RNA) where: Base-Base interactions energy: -391.879 where: short stacking energy: -167.719 Base-Backbone interact. energy: -0.806 local terms energy: -188.108917 where: bonds (distance) C4'-P energy: -31.043 bonds (distance) P-C4' energy: -31.872 flat angles C4'-P-C4' energy: -42.858 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -56.552 Dist. restrs. and SS energy: 3.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -563.703189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.703189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.996226 (E_RNA) where: Base-Base interactions energy: -364.905 where: short stacking energy: -156.317 Base-Backbone interact. energy: -0.248 local terms energy: -200.843260 where: bonds (distance) C4'-P energy: -48.994 bonds (distance) P-C4' energy: -41.149 flat angles C4'-P-C4' energy: -43.292 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -48.370 Dist. restrs. and SS energy: 2.293 (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: 8 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -841.501182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.501182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.305554 (E_RNA) where: Base-Base interactions energy: -574.433 where: short stacking energy: -249.154 Base-Backbone interact. energy: -2.437 local terms energy: -266.434891 where: bonds (distance) C4'-P energy: -45.483 bonds (distance) P-C4' energy: -46.179 flat angles C4'-P-C4' energy: -53.255 flat angles P-C4'-P energy: -38.448 tors. eta vs tors. theta energy: -83.070 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: 2, replica: 3 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -817.026575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.026575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.905117 (E_RNA) where: Base-Base interactions energy: -566.094 where: short stacking energy: -233.432 Base-Backbone interact. energy: -1.306 local terms energy: -250.504746 where: bonds (distance) C4'-P energy: -41.740 bonds (distance) P-C4' energy: -45.735 flat angles C4'-P-C4' energy: -54.741 flat angles P-C4'-P energy: -35.309 tors. eta vs tors. theta energy: -72.979 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -770.431618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.431618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.687488 (E_RNA) where: Base-Base interactions energy: -530.170 where: short stacking energy: -227.691 Base-Backbone interact. energy: -2.649 local terms energy: -238.868885 where: bonds (distance) C4'-P energy: -41.934 bonds (distance) P-C4' energy: -46.883 flat angles C4'-P-C4' energy: -48.049 flat angles P-C4'-P energy: -35.113 tors. eta vs tors. theta energy: -66.889 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: 4, replica: 4 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -755.657668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.657668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.133252 (E_RNA) where: Base-Base interactions energy: -510.271 where: short stacking energy: -210.355 Base-Backbone interact. energy: -0.696 local terms energy: -246.165898 where: bonds (distance) C4'-P energy: -38.861 bonds (distance) P-C4' energy: -52.783 flat angles C4'-P-C4' energy: -53.798 flat angles P-C4'-P energy: -34.102 tors. eta vs tors. theta energy: -66.621 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: 5, replica: 5 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -698.600672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.600672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.078013 (E_RNA) where: Base-Base interactions energy: -472.492 where: short stacking energy: -192.522 Base-Backbone interact. energy: -1.559 local terms energy: -225.026554 where: bonds (distance) C4'-P energy: -45.232 bonds (distance) P-C4' energy: -44.733 flat angles C4'-P-C4' energy: -47.455 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -62.292 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: 6 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -638.277616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.277616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.768970 (E_RNA) where: Base-Base interactions energy: -428.302 where: short stacking energy: -189.527 Base-Backbone interact. energy: 0.624 local terms energy: -212.090962 where: bonds (distance) C4'-P energy: -37.096 bonds (distance) P-C4' energy: -49.984 flat angles C4'-P-C4' energy: -41.867 flat angles P-C4'-P energy: -32.087 tors. eta vs tors. theta energy: -51.056 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: 2 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -617.365704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.365704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.036719 (E_RNA) where: Base-Base interactions energy: -402.179 where: short stacking energy: -170.464 Base-Backbone interact. energy: -0.651 local terms energy: -215.206590 where: bonds (distance) C4'-P energy: -43.055 bonds (distance) P-C4' energy: -43.189 flat angles C4'-P-C4' energy: -43.952 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -60.432 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: 9 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -615.288058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.288058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.427158 (E_RNA) where: Base-Base interactions energy: -414.082 where: short stacking energy: -169.425 Base-Backbone interact. energy: -0.100 local terms energy: -202.245061 where: bonds (distance) C4'-P energy: -32.426 bonds (distance) P-C4' energy: -44.920 flat angles C4'-P-C4' energy: -40.653 flat angles P-C4'-P energy: -32.582 tors. eta vs tors. theta energy: -51.664 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: 7 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -619.521873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.521873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.186364 (E_RNA) where: Base-Base interactions energy: -416.919 where: short stacking energy: -195.137 Base-Backbone interact. energy: -1.739 local terms energy: -202.528097 where: bonds (distance) C4'-P energy: -32.188 bonds (distance) P-C4' energy: -41.249 flat angles C4'-P-C4' energy: -42.229 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -62.344 Dist. restrs. and SS energy: 1.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -565.630790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.630790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.537258 (E_RNA) where: Base-Base interactions energy: -369.629 where: short stacking energy: -150.609 Base-Backbone interact. energy: -0.500 local terms energy: -196.407833 where: bonds (distance) C4'-P energy: -34.812 bonds (distance) P-C4' energy: -42.941 flat angles C4'-P-C4' energy: -48.514 flat angles P-C4'-P energy: -31.074 tors. eta vs tors. theta energy: -39.066 Dist. restrs. and SS energy: 0.906 (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: 8 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -830.827420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.827420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.869905 (E_RNA) where: Base-Base interactions energy: -565.637 where: short stacking energy: -241.389 Base-Backbone interact. energy: -0.713 local terms energy: -266.519433 where: bonds (distance) C4'-P energy: -46.324 bonds (distance) P-C4' energy: -45.508 flat angles C4'-P-C4' energy: -53.350 flat angles P-C4'-P energy: -40.961 tors. eta vs tors. theta energy: -80.376 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: 2, replica: 3 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -808.438033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.438033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.979327 (E_RNA) where: Base-Base interactions energy: -549.313 where: short stacking energy: -241.051 Base-Backbone interact. energy: 0.154 local terms energy: -260.820017 where: bonds (distance) C4'-P energy: -52.404 bonds (distance) P-C4' energy: -41.586 flat angles C4'-P-C4' energy: -55.145 flat angles P-C4'-P energy: -35.437 tors. eta vs tors. theta energy: -76.247 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: 3, replica: 4 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -772.884320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.884320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.592095 (E_RNA) where: Base-Base interactions energy: -534.538 where: short stacking energy: -230.868 Base-Backbone interact. energy: -1.126 local terms energy: -237.928786 where: bonds (distance) C4'-P energy: -37.498 bonds (distance) P-C4' energy: -48.624 flat angles C4'-P-C4' energy: -49.819 flat angles P-C4'-P energy: -28.903 tors. eta vs tors. theta energy: -73.085 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: 1 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -745.120865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.120865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.091904 (E_RNA) where: Base-Base interactions energy: -518.122 where: short stacking energy: -222.130 Base-Backbone interact. energy: 0.528 local terms energy: -228.497143 where: bonds (distance) C4'-P energy: -41.955 bonds (distance) P-C4' energy: -44.598 flat angles C4'-P-C4' energy: -48.653 flat angles P-C4'-P energy: -26.257 tors. eta vs tors. theta energy: -67.035 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: 5, replica: 5 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -720.318141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.318141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.923695 (E_RNA) where: Base-Base interactions energy: -497.405 where: short stacking energy: -205.008 Base-Backbone interact. energy: -0.369 local terms energy: -223.150296 where: bonds (distance) C4'-P energy: -46.486 bonds (distance) P-C4' energy: -45.040 flat angles C4'-P-C4' energy: -43.560 flat angles P-C4'-P energy: -26.820 tors. eta vs tors. theta energy: -61.245 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: 6 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -658.146432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.146432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.805859 (E_RNA) where: Base-Base interactions energy: -443.389 where: short stacking energy: -187.187 Base-Backbone interact. energy: -1.691 local terms energy: -213.725474 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -48.760 flat angles C4'-P-C4' energy: -46.548 flat angles P-C4'-P energy: -34.336 tors. eta vs tors. theta energy: -55.428 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -624.397734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.397734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.408370 (E_RNA) where: Base-Base interactions energy: -413.486 where: short stacking energy: -178.501 Base-Backbone interact. energy: -0.613 local terms energy: -212.309250 where: bonds (distance) C4'-P energy: -43.086 bonds (distance) P-C4' energy: -41.322 flat angles C4'-P-C4' energy: -45.693 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -56.905 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: 2 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -600.819489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.819489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.329740 (E_RNA) where: Base-Base interactions energy: -409.785 where: short stacking energy: -162.560 Base-Backbone interact. energy: -0.932 local terms energy: -190.611982 where: bonds (distance) C4'-P energy: -37.693 bonds (distance) P-C4' energy: -41.812 flat angles C4'-P-C4' energy: -44.145 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -45.868 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: 9, replica: 10 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -594.280123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.280123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.496315 (E_RNA) where: Base-Base interactions energy: -384.565 where: short stacking energy: -165.528 Base-Backbone interact. energy: 0.030 local terms energy: -213.962029 where: bonds (distance) C4'-P energy: -39.138 bonds (distance) P-C4' energy: -38.597 flat angles C4'-P-C4' energy: -48.722 flat angles P-C4'-P energy: -29.797 tors. eta vs tors. theta energy: -57.708 Dist. restrs. and SS energy: 4.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -604.697377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.697377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.992326 (E_RNA) where: Base-Base interactions energy: -406.793 where: short stacking energy: -175.463 Base-Backbone interact. energy: 0.979 local terms energy: -200.178454 where: bonds (distance) C4'-P energy: -36.085 bonds (distance) P-C4' energy: -39.106 flat angles C4'-P-C4' energy: -41.752 flat angles P-C4'-P energy: -30.863 tors. eta vs tors. theta energy: -52.372 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: 1, replica: 8 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -845.384009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.384009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.758056 (E_RNA) where: Base-Base interactions energy: -574.472 where: short stacking energy: -252.318 Base-Backbone interact. energy: -1.461 local terms energy: -269.825538 where: bonds (distance) C4'-P energy: -53.510 bonds (distance) P-C4' energy: -45.161 flat angles C4'-P-C4' energy: -53.417 flat angles P-C4'-P energy: -40.200 tors. eta vs tors. theta energy: -77.537 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: 3 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -830.851672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.851672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.548815 (E_RNA) where: Base-Base interactions energy: -576.078 where: short stacking energy: -255.045 Base-Backbone interact. energy: -0.766 local terms energy: -255.705251 where: bonds (distance) C4'-P energy: -47.594 bonds (distance) P-C4' energy: -47.200 flat angles C4'-P-C4' energy: -51.881 flat angles P-C4'-P energy: -31.786 tors. eta vs tors. theta energy: -77.244 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: 3, replica: 4 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -784.052850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.052850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.002548 (E_RNA) where: Base-Base interactions energy: -531.903 where: short stacking energy: -209.861 Base-Backbone interact. energy: -0.415 local terms energy: -253.684927 where: bonds (distance) C4'-P energy: -52.317 bonds (distance) P-C4' energy: -47.322 flat angles C4'-P-C4' energy: -50.512 flat angles P-C4'-P energy: -33.102 tors. eta vs tors. theta energy: -70.432 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: 4, replica: 1 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -758.590890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.590890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.766748 (E_RNA) where: Base-Base interactions energy: -504.498 where: short stacking energy: -212.723 Base-Backbone interact. energy: 1.766 local terms energy: -258.035406 where: bonds (distance) C4'-P energy: -48.360 bonds (distance) P-C4' energy: -46.640 flat angles C4'-P-C4' energy: -50.929 flat angles P-C4'-P energy: -41.190 tors. eta vs tors. theta energy: -70.917 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: 5, replica: 5 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -722.655667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.655667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.856337 (E_RNA) where: Base-Base interactions energy: -484.323 where: short stacking energy: -208.287 Base-Backbone interact. energy: -0.364 local terms energy: -238.169149 where: bonds (distance) C4'-P energy: -42.460 bonds (distance) P-C4' energy: -50.625 flat angles C4'-P-C4' energy: -45.699 flat angles P-C4'-P energy: -34.923 tors. eta vs tors. theta energy: -64.462 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -671.321589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.321589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.192683 (E_RNA) where: Base-Base interactions energy: -444.187 where: short stacking energy: -203.458 Base-Backbone interact. energy: -0.945 local terms energy: -228.061278 where: bonds (distance) C4'-P energy: -36.610 bonds (distance) P-C4' energy: -45.856 flat angles C4'-P-C4' energy: -47.328 flat angles P-C4'-P energy: -29.746 tors. eta vs tors. theta energy: -68.522 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: 7, replica: 6 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -641.108230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.108230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.655004 (E_RNA) where: Base-Base interactions energy: -423.131 where: short stacking energy: -189.476 Base-Backbone interact. energy: -1.123 local terms energy: -217.400291 where: bonds (distance) C4'-P energy: -41.272 bonds (distance) P-C4' energy: -46.196 flat angles C4'-P-C4' energy: -43.282 flat angles P-C4'-P energy: -28.112 tors. eta vs tors. theta energy: -58.538 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: 8, replica: 2 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -611.496193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.496193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.773681 (E_RNA) where: Base-Base interactions energy: -405.036 where: short stacking energy: -179.066 Base-Backbone interact. energy: 0.541 local terms energy: -209.279169 where: bonds (distance) C4'-P energy: -33.774 bonds (distance) P-C4' energy: -40.020 flat angles C4'-P-C4' energy: -47.459 flat angles P-C4'-P energy: -32.809 tors. eta vs tors. theta energy: -55.218 Dist. restrs. and SS energy: 2.277 (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: 10 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -596.960571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.960571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.083036 (E_RNA) where: Base-Base interactions energy: -394.511 where: short stacking energy: -171.146 Base-Backbone interact. energy: -0.057 local terms energy: -203.515450 where: bonds (distance) C4'-P energy: -36.620 bonds (distance) P-C4' energy: -41.063 flat angles C4'-P-C4' energy: -43.543 flat angles P-C4'-P energy: -36.674 tors. eta vs tors. theta energy: -45.615 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: 10, replica: 7 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -575.955974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.955974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.473546 (E_RNA) where: Base-Base interactions energy: -395.231 where: short stacking energy: -165.920 Base-Backbone interact. energy: -0.412 local terms energy: -181.830387 where: bonds (distance) C4'-P energy: -32.104 bonds (distance) P-C4' energy: -34.245 flat angles C4'-P-C4' energy: -37.404 flat angles P-C4'-P energy: -28.184 tors. eta vs tors. theta energy: -49.893 Dist. restrs. and SS energy: 1.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -842.181299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.181299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.687321 (E_RNA) where: Base-Base interactions energy: -584.721 where: short stacking energy: -250.914 Base-Backbone interact. energy: -1.227 local terms energy: -256.740022 where: bonds (distance) C4'-P energy: -44.689 bonds (distance) P-C4' energy: -51.894 flat angles C4'-P-C4' energy: -53.810 flat angles P-C4'-P energy: -30.549 tors. eta vs tors. theta energy: -75.799 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: 2, replica: 3 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -834.386080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.386080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.755660 (E_RNA) where: Base-Base interactions energy: -581.963 where: short stacking energy: -248.036 Base-Backbone interact. energy: -0.365 local terms energy: -253.427962 where: bonds (distance) C4'-P energy: -43.026 bonds (distance) P-C4' energy: -41.780 flat angles C4'-P-C4' energy: -54.582 flat angles P-C4'-P energy: -38.066 tors. eta vs tors. theta energy: -75.973 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: 3, replica: 4 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -790.473135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.473135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.713204 (E_RNA) where: Base-Base interactions energy: -546.711 where: short stacking energy: -223.634 Base-Backbone interact. energy: -0.737 local terms energy: -244.265309 where: bonds (distance) C4'-P energy: -43.362 bonds (distance) P-C4' energy: -43.889 flat angles C4'-P-C4' energy: -46.762 flat angles P-C4'-P energy: -38.268 tors. eta vs tors. theta energy: -71.984 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: 4, replica: 1 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -752.882485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.882485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.277393 (E_RNA) where: Base-Base interactions energy: -529.463 where: short stacking energy: -213.625 Base-Backbone interact. energy: 2.619 local terms energy: -228.433351 where: bonds (distance) C4'-P energy: -42.047 bonds (distance) P-C4' energy: -46.838 flat angles C4'-P-C4' energy: -48.384 flat angles P-C4'-P energy: -31.272 tors. eta vs tors. theta energy: -59.892 Dist. restrs. and SS energy: 2.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -701.698923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.698923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.311300 (E_RNA) where: Base-Base interactions energy: -478.475 where: short stacking energy: -197.763 Base-Backbone interact. energy: -0.307 local terms energy: -224.529641 where: bonds (distance) C4'-P energy: -40.055 bonds (distance) P-C4' energy: -38.284 flat angles C4'-P-C4' energy: -49.440 flat angles P-C4'-P energy: -29.493 tors. eta vs tors. theta energy: -67.257 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: 9 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -646.479264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.479264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.145492 (E_RNA) where: Base-Base interactions energy: -421.569 where: short stacking energy: -187.446 Base-Backbone interact. energy: -1.072 local terms energy: -225.504587 where: bonds (distance) C4'-P energy: -47.427 bonds (distance) P-C4' energy: -42.715 flat angles C4'-P-C4' energy: -47.961 flat angles P-C4'-P energy: -32.886 tors. eta vs tors. theta energy: -54.515 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: 2 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -639.934823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.934823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.156330 (E_RNA) where: Base-Base interactions energy: -452.089 where: short stacking energy: -188.392 Base-Backbone interact. energy: 3.501 local terms energy: -193.567935 where: bonds (distance) C4'-P energy: -36.894 bonds (distance) P-C4' energy: -42.046 flat angles C4'-P-C4' energy: -36.266 flat angles P-C4'-P energy: -31.450 tors. eta vs tors. theta energy: -46.912 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: 6 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -622.644773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.644773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.474769 (E_RNA) where: Base-Base interactions energy: -411.971 where: short stacking energy: -182.856 Base-Backbone interact. energy: -1.111 local terms energy: -211.392782 where: bonds (distance) C4'-P energy: -47.835 bonds (distance) P-C4' energy: -42.155 flat angles C4'-P-C4' energy: -44.796 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -56.808 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: 10 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -566.958230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.958230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.511357 (E_RNA) where: Base-Base interactions energy: -392.195 where: short stacking energy: -160.150 Base-Backbone interact. energy: 2.059 local terms energy: -177.375355 where: bonds (distance) C4'-P energy: -30.694 bonds (distance) P-C4' energy: -45.675 flat angles C4'-P-C4' energy: -36.376 flat angles P-C4'-P energy: -27.008 tors. eta vs tors. theta energy: -37.623 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -574.176662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.176662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.483789 (E_RNA) where: Base-Base interactions energy: -399.293 where: short stacking energy: -164.945 Base-Backbone interact. energy: -1.913 local terms energy: -174.277645 where: bonds (distance) C4'-P energy: -38.167 bonds (distance) P-C4' energy: -36.944 flat angles C4'-P-C4' energy: -36.008 flat angles P-C4'-P energy: -18.168 tors. eta vs tors. theta energy: -44.991 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: 1, replica: 8 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -834.196360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.196360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.806650 (E_RNA) where: Base-Base interactions energy: -559.530 where: short stacking energy: -255.771 Base-Backbone interact. energy: 0.957 local terms energy: -276.233081 where: bonds (distance) C4'-P energy: -52.128 bonds (distance) P-C4' energy: -42.882 flat angles C4'-P-C4' energy: -58.858 flat angles P-C4'-P energy: -41.679 tors. eta vs tors. theta energy: -80.687 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: 2, replica: 3 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -816.765931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.765931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.222675 (E_RNA) where: Base-Base interactions energy: -577.531 where: short stacking energy: -235.515 Base-Backbone interact. energy: -0.716 local terms energy: -239.976238 where: bonds (distance) C4'-P energy: -44.626 bonds (distance) P-C4' energy: -40.811 flat angles C4'-P-C4' energy: -56.194 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -75.402 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: 3, replica: 4 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -798.917038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.917038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.625491 (E_RNA) where: Base-Base interactions energy: -566.012 where: short stacking energy: -234.375 Base-Backbone interact. energy: 1.116 local terms energy: -234.729672 where: bonds (distance) C4'-P energy: -33.643 bonds (distance) P-C4' energy: -44.831 flat angles C4'-P-C4' energy: -47.084 flat angles P-C4'-P energy: -32.254 tors. eta vs tors. theta energy: -76.917 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: 1 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -767.316311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.316311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.213623 (E_RNA) where: Base-Base interactions energy: -511.309 where: short stacking energy: -223.337 Base-Backbone interact. energy: -3.119 local terms energy: -253.785954 where: bonds (distance) C4'-P energy: -36.950 bonds (distance) P-C4' energy: -47.871 flat angles C4'-P-C4' energy: -53.190 flat angles P-C4'-P energy: -42.305 tors. eta vs tors. theta energy: -73.470 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -687.372213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.372213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.905484 (E_RNA) where: Base-Base interactions energy: -462.141 where: short stacking energy: -194.306 Base-Backbone interact. energy: -0.939 local terms energy: -224.825935 where: bonds (distance) C4'-P energy: -42.862 bonds (distance) P-C4' energy: -35.576 flat angles C4'-P-C4' energy: -54.657 flat angles P-C4'-P energy: -29.848 tors. eta vs tors. theta energy: -61.883 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -645.687220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.687220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.787047 (E_RNA) where: Base-Base interactions energy: -424.502 where: short stacking energy: -179.858 Base-Backbone interact. energy: -0.718 local terms energy: -222.567059 where: bonds (distance) C4'-P energy: -40.259 bonds (distance) P-C4' energy: -45.898 flat angles C4'-P-C4' energy: -48.832 flat angles P-C4'-P energy: -36.523 tors. eta vs tors. theta energy: -51.056 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: 7, replica: 9 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -625.548638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.548638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.806709 (E_RNA) where: Base-Base interactions energy: -419.670 where: short stacking energy: -178.629 Base-Backbone interact. energy: 2.152 local terms energy: -210.288615 where: bonds (distance) C4'-P energy: -36.147 bonds (distance) P-C4' energy: -42.461 flat angles C4'-P-C4' energy: -46.462 flat angles P-C4'-P energy: -32.583 tors. eta vs tors. theta energy: -52.636 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: 8, replica: 6 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -614.966208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.966208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.599770 (E_RNA) where: Base-Base interactions energy: -425.088 where: short stacking energy: -179.666 Base-Backbone interact. energy: -0.259 local terms energy: -190.252506 where: bonds (distance) C4'-P energy: -31.099 bonds (distance) P-C4' energy: -36.807 flat angles C4'-P-C4' energy: -40.043 flat angles P-C4'-P energy: -27.254 tors. eta vs tors. theta energy: -55.050 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: 9, replica: 10 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -572.670237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.670237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.166102 (E_RNA) where: Base-Base interactions energy: -386.364 where: short stacking energy: -169.243 Base-Backbone interact. energy: -0.980 local terms energy: -186.822297 where: bonds (distance) C4'-P energy: -35.727 bonds (distance) P-C4' energy: -43.368 flat angles C4'-P-C4' energy: -40.444 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -46.444 Dist. restrs. and SS energy: 1.496 (S_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: 185 Temperature: 1.350000 Total energy: -579.798683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.798683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.029416 (E_RNA) where: Base-Base interactions energy: -375.357 where: short stacking energy: -153.578 Base-Backbone interact. energy: -0.719 local terms energy: -204.953013 where: bonds (distance) C4'-P energy: -31.683 bonds (distance) P-C4' energy: -50.462 flat angles C4'-P-C4' energy: -49.678 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -51.050 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: 1, replica: 3 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -842.597823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.597823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.641733 (E_RNA) where: Base-Base interactions energy: -579.137 where: short stacking energy: -250.769 Base-Backbone interact. energy: -0.743 local terms energy: -263.762146 where: bonds (distance) C4'-P energy: -48.257 bonds (distance) P-C4' energy: -41.704 flat angles C4'-P-C4' energy: -53.316 flat angles P-C4'-P energy: -38.997 tors. eta vs tors. theta energy: -81.488 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: 2, replica: 8 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -832.101447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.101447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.092222 (E_RNA) where: Base-Base interactions energy: -570.578 where: short stacking energy: -247.147 Base-Backbone interact. energy: -0.259 local terms energy: -262.255366 where: bonds (distance) C4'-P energy: -46.612 bonds (distance) P-C4' energy: -46.449 flat angles C4'-P-C4' energy: -56.810 flat angles P-C4'-P energy: -31.908 tors. eta vs tors. theta energy: -80.477 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: 3, replica: 4 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -785.492506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.492506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.044450 (E_RNA) where: Base-Base interactions energy: -539.680 where: short stacking energy: -228.041 Base-Backbone interact. energy: -0.850 local terms energy: -246.514133 where: bonds (distance) C4'-P energy: -41.282 bonds (distance) P-C4' energy: -48.262 flat angles C4'-P-C4' energy: -51.521 flat angles P-C4'-P energy: -32.681 tors. eta vs tors. theta energy: -72.769 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: 4, replica: 1 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -765.764910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.764910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.328793 (E_RNA) where: Base-Base interactions energy: -518.294 where: short stacking energy: -223.137 Base-Backbone interact. energy: -0.518 local terms energy: -247.516639 where: bonds (distance) C4'-P energy: -38.688 bonds (distance) P-C4' energy: -52.605 flat angles C4'-P-C4' energy: -48.274 flat angles P-C4'-P energy: -34.777 tors. eta vs tors. theta energy: -73.172 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: 2 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -661.889205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.889205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.001013 (E_RNA) where: Base-Base interactions energy: -442.966 where: short stacking energy: -193.729 Base-Backbone interact. energy: 1.631 local terms energy: -222.665715 where: bonds (distance) C4'-P energy: -38.976 bonds (distance) P-C4' energy: -37.161 flat angles C4'-P-C4' energy: -55.284 flat angles P-C4'-P energy: -30.966 tors. eta vs tors. theta energy: -60.279 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: 5 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -653.430205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.430205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.818232 (E_RNA) where: Base-Base interactions energy: -433.657 where: short stacking energy: -182.976 Base-Backbone interact. energy: -0.735 local terms energy: -219.426106 where: bonds (distance) C4'-P energy: -38.622 bonds (distance) P-C4' energy: -47.732 flat angles C4'-P-C4' energy: -45.059 flat angles P-C4'-P energy: -36.960 tors. eta vs tors. theta energy: -51.052 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: 6 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -609.093390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.093390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.559583 (E_RNA) where: Base-Base interactions energy: -391.133 where: short stacking energy: -167.831 Base-Backbone interact. energy: -1.853 local terms energy: -218.573727 where: bonds (distance) C4'-P energy: -42.695 bonds (distance) P-C4' energy: -42.753 flat angles C4'-P-C4' energy: -53.020 flat angles P-C4'-P energy: -27.479 tors. eta vs tors. theta energy: -52.627 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: 8, replica: 9 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -585.106605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.106605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.571732 (E_RNA) where: Base-Base interactions energy: -389.492 where: short stacking energy: -164.857 Base-Backbone interact. energy: 1.013 local terms energy: -200.092662 where: bonds (distance) C4'-P energy: -36.971 bonds (distance) P-C4' energy: -48.891 flat angles C4'-P-C4' energy: -40.029 flat angles P-C4'-P energy: -26.134 tors. eta vs tors. theta energy: -48.067 Dist. restrs. and SS energy: 3.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -593.243169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.243169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.011901 (E_RNA) where: Base-Base interactions energy: -386.982 where: short stacking energy: -168.346 Base-Backbone interact. energy: -1.263 local terms energy: -206.766969 where: bonds (distance) C4'-P energy: -37.098 bonds (distance) P-C4' energy: -42.922 flat angles C4'-P-C4' energy: -45.682 flat angles P-C4'-P energy: -27.616 tors. eta vs tors. theta energy: -53.448 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: 10, replica: 10 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -579.496753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.496753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.601442 (E_RNA) where: Base-Base interactions energy: -390.269 where: short stacking energy: -166.596 Base-Backbone interact. energy: 0.797 local terms energy: -191.129466 where: bonds (distance) C4'-P energy: -36.958 bonds (distance) P-C4' energy: -42.076 flat angles C4'-P-C4' energy: -37.622 flat angles P-C4'-P energy: -30.942 tors. eta vs tors. theta energy: -43.531 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: 1, replica: 3 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -838.891511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.891511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.561830 (E_RNA) where: Base-Base interactions energy: -573.259 where: short stacking energy: -246.726 Base-Backbone interact. energy: -1.019 local terms energy: -266.283827 where: bonds (distance) C4'-P energy: -43.600 bonds (distance) P-C4' energy: -48.907 flat angles C4'-P-C4' energy: -53.594 flat angles P-C4'-P energy: -37.927 tors. eta vs tors. theta energy: -82.257 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: 2, replica: 8 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -827.007199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.007199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.638841 (E_RNA) where: Base-Base interactions energy: -559.563 where: short stacking energy: -241.412 Base-Backbone interact. energy: 1.902 local terms energy: -269.977826 where: bonds (distance) C4'-P energy: -45.458 bonds (distance) P-C4' energy: -49.310 flat angles C4'-P-C4' energy: -55.955 flat angles P-C4'-P energy: -40.440 tors. eta vs tors. theta energy: -78.815 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: 4 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -783.708067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.708067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.501867 (E_RNA) where: Base-Base interactions energy: -533.916 where: short stacking energy: -228.184 Base-Backbone interact. energy: -2.589 local terms energy: -248.996131 where: bonds (distance) C4'-P energy: -42.857 bonds (distance) P-C4' energy: -45.670 flat angles C4'-P-C4' energy: -58.507 flat angles P-C4'-P energy: -32.395 tors. eta vs tors. theta energy: -69.567 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: 4, replica: 1 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -770.791904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.791904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.380898 (E_RNA) where: Base-Base interactions energy: -533.681 where: short stacking energy: -229.924 Base-Backbone interact. energy: -0.372 local terms energy: -237.328469 where: bonds (distance) C4'-P energy: -35.752 bonds (distance) P-C4' energy: -44.309 flat angles C4'-P-C4' energy: -51.585 flat angles P-C4'-P energy: -39.860 tors. eta vs tors. theta energy: -65.822 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: 5, replica: 2 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -671.202788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.202788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.524979 (E_RNA) where: Base-Base interactions energy: -449.187 where: short stacking energy: -201.348 Base-Backbone interact. energy: -0.073 local terms energy: -224.264229 where: bonds (distance) C4'-P energy: -35.279 bonds (distance) P-C4' energy: -50.787 flat angles C4'-P-C4' energy: -48.854 flat angles P-C4'-P energy: -28.262 tors. eta vs tors. theta energy: -61.083 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: 6, replica: 5 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -642.341677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.341677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.242642 (E_RNA) where: Base-Base interactions energy: -430.104 where: short stacking energy: -190.463 Base-Backbone interact. energy: -0.265 local terms energy: -213.873792 where: bonds (distance) C4'-P energy: -45.727 bonds (distance) P-C4' energy: -44.792 flat angles C4'-P-C4' energy: -41.128 flat angles P-C4'-P energy: -31.174 tors. eta vs tors. theta energy: -51.052 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: 7, replica: 6 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -633.905863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.905863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.618009 (E_RNA) where: Base-Base interactions energy: -435.725 where: short stacking energy: -183.648 Base-Backbone interact. energy: 0.529 local terms energy: -199.422219 where: bonds (distance) C4'-P energy: -34.717 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -46.704 flat angles P-C4'-P energy: -32.987 tors. eta vs tors. theta energy: -56.278 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: 8, replica: 7 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -629.910976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.910976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.810376 (E_RNA) where: Base-Base interactions energy: -430.191 where: short stacking energy: -187.264 Base-Backbone interact. energy: -1.226 local terms energy: -201.392516 where: bonds (distance) C4'-P energy: -43.043 bonds (distance) P-C4' energy: -30.723 flat angles C4'-P-C4' energy: -49.679 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -54.905 Dist. restrs. and SS energy: 2.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -569.564367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.564367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.525116 (E_RNA) where: Base-Base interactions energy: -364.419 where: short stacking energy: -152.395 Base-Backbone interact. energy: -0.727 local terms energy: -207.379011 where: bonds (distance) C4'-P energy: -39.580 bonds (distance) P-C4' energy: -43.724 flat angles C4'-P-C4' energy: -46.248 flat angles P-C4'-P energy: -33.220 tors. eta vs tors. theta energy: -44.606 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: 10, replica: 10 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -567.321559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.321559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.730620 (E_RNA) where: Base-Base interactions energy: -375.125 where: short stacking energy: -159.923 Base-Backbone interact. energy: -0.439 local terms energy: -193.166829 where: bonds (distance) C4'-P energy: -40.710 bonds (distance) P-C4' energy: -36.665 flat angles C4'-P-C4' energy: -46.872 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -44.856 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: 1, replica: 3 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -846.975078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.975078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.172975 (E_RNA) where: Base-Base interactions energy: -587.645 where: short stacking energy: -250.462 Base-Backbone interact. energy: -0.274 local terms energy: -259.253397 where: bonds (distance) C4'-P energy: -44.652 bonds (distance) P-C4' energy: -45.371 flat angles C4'-P-C4' energy: -56.428 flat angles P-C4'-P energy: -39.242 tors. eta vs tors. theta energy: -73.561 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -810.197374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.197374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.995978 (E_RNA) where: Base-Base interactions energy: -550.002 where: short stacking energy: -246.240 Base-Backbone interact. energy: -1.416 local terms energy: -260.577639 where: bonds (distance) C4'-P energy: -50.394 bonds (distance) P-C4' energy: -42.234 flat angles C4'-P-C4' energy: -57.887 flat angles P-C4'-P energy: -38.910 tors. eta vs tors. theta energy: -71.153 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: 3, replica: 4 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -780.248123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.248123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.585623 (E_RNA) where: Base-Base interactions energy: -525.306 where: short stacking energy: -233.702 Base-Backbone interact. energy: -1.228 local terms energy: -255.051148 where: bonds (distance) C4'-P energy: -45.572 bonds (distance) P-C4' energy: -47.938 flat angles C4'-P-C4' energy: -52.878 flat angles P-C4'-P energy: -34.564 tors. eta vs tors. theta energy: -74.100 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: 4, replica: 1 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -755.527446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.527446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.302518 (E_RNA) where: Base-Base interactions energy: -509.153 where: short stacking energy: -218.414 Base-Backbone interact. energy: -1.007 local terms energy: -247.142844 where: bonds (distance) C4'-P energy: -47.208 bonds (distance) P-C4' energy: -44.101 flat angles C4'-P-C4' energy: -53.313 flat angles P-C4'-P energy: -32.317 tors. eta vs tors. theta energy: -70.203 Dist. restrs. and SS energy: 1.775 (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: 5 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -663.470367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.470367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.480653 (E_RNA) where: Base-Base interactions energy: -436.982 where: short stacking energy: -194.878 Base-Backbone interact. energy: -0.282 local terms energy: -227.217478 where: bonds (distance) C4'-P energy: -38.665 bonds (distance) P-C4' energy: -50.322 flat angles C4'-P-C4' energy: -43.775 flat angles P-C4'-P energy: -36.801 tors. eta vs tors. theta energy: -57.654 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: 2 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -655.921774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.921774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.271799 (E_RNA) where: Base-Base interactions energy: -442.663 where: short stacking energy: -199.709 Base-Backbone interact. energy: -0.383 local terms energy: -214.226074 where: bonds (distance) C4'-P energy: -37.353 bonds (distance) P-C4' energy: -41.909 flat angles C4'-P-C4' energy: -45.431 flat angles P-C4'-P energy: -29.445 tors. eta vs tors. theta energy: -60.088 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: 7, replica: 7 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -639.297394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.297394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.032970 (E_RNA) where: Base-Base interactions energy: -434.986 where: short stacking energy: -198.640 Base-Backbone interact. energy: -1.031 local terms energy: -204.015729 where: bonds (distance) C4'-P energy: -41.952 bonds (distance) P-C4' energy: -32.898 flat angles C4'-P-C4' energy: -43.485 flat angles P-C4'-P energy: -30.939 tors. eta vs tors. theta energy: -54.742 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: 6 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -611.134763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.134763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.843639 (E_RNA) where: Base-Base interactions energy: -412.849 where: short stacking energy: -173.334 Base-Backbone interact. energy: -0.409 local terms energy: -200.584989 where: bonds (distance) C4'-P energy: -34.451 bonds (distance) P-C4' energy: -38.018 flat angles C4'-P-C4' energy: -47.306 flat angles P-C4'-P energy: -29.385 tors. eta vs tors. theta energy: -51.425 Dist. restrs. and SS energy: 2.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -584.699270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.699270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.497096 (E_RNA) where: Base-Base interactions energy: -398.224 where: short stacking energy: -158.736 Base-Backbone interact. energy: -0.950 local terms energy: -186.323059 where: bonds (distance) C4'-P energy: -33.391 bonds (distance) P-C4' energy: -37.572 flat angles C4'-P-C4' energy: -44.146 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -48.095 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: 10, replica: 10 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -578.307310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.307310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.664787 (E_RNA) where: Base-Base interactions energy: -374.624 where: short stacking energy: -136.188 Base-Backbone interact. energy: -0.669 local terms energy: -204.372039 where: bonds (distance) C4'-P energy: -42.675 bonds (distance) P-C4' energy: -37.860 flat angles C4'-P-C4' energy: -41.928 flat angles P-C4'-P energy: -29.100 tors. eta vs tors. theta energy: -52.810 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: 3 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -836.283264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.283264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.689496 (E_RNA) where: Base-Base interactions energy: -562.943 where: short stacking energy: -241.303 Base-Backbone interact. energy: -1.626 local terms energy: -273.120474 where: bonds (distance) C4'-P energy: -49.200 bonds (distance) P-C4' energy: -55.728 flat angles C4'-P-C4' energy: -50.646 flat angles P-C4'-P energy: -36.384 tors. eta vs tors. theta energy: -81.161 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -831.682028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.682028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.210310 (E_RNA) where: Base-Base interactions energy: -574.629 where: short stacking energy: -241.565 Base-Backbone interact. energy: -0.275 local terms energy: -257.306361 where: bonds (distance) C4'-P energy: -51.594 bonds (distance) P-C4' energy: -40.413 flat angles C4'-P-C4' energy: -59.381 flat angles P-C4'-P energy: -27.219 tors. eta vs tors. theta energy: -78.700 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: 4 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -773.060862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.060862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.376849 (E_RNA) where: Base-Base interactions energy: -544.753 where: short stacking energy: -224.467 Base-Backbone interact. energy: -1.158 local terms energy: -228.465632 where: bonds (distance) C4'-P energy: -33.598 bonds (distance) P-C4' energy: -43.078 flat angles C4'-P-C4' energy: -48.421 flat angles P-C4'-P energy: -32.901 tors. eta vs tors. theta energy: -70.468 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: 4, replica: 1 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -754.648001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.648001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.450405 (E_RNA) where: Base-Base interactions energy: -510.706 where: short stacking energy: -219.263 Base-Backbone interact. energy: 1.576 local terms energy: -247.320368 where: bonds (distance) C4'-P energy: -44.917 bonds (distance) P-C4' energy: -43.030 flat angles C4'-P-C4' energy: -52.761 flat angles P-C4'-P energy: -34.813 tors. eta vs tors. theta energy: -71.800 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: 5, replica: 5 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -666.062474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.062474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.077904 (E_RNA) where: Base-Base interactions energy: -444.414 where: short stacking energy: -203.083 Base-Backbone interact. energy: -0.170 local terms energy: -222.493579 where: bonds (distance) C4'-P energy: -44.544 bonds (distance) P-C4' energy: -36.361 flat angles C4'-P-C4' energy: -48.659 flat angles P-C4'-P energy: -33.262 tors. eta vs tors. theta energy: -59.667 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -652.626862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.626862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.613164 (E_RNA) where: Base-Base interactions energy: -438.809 where: short stacking energy: -208.455 Base-Backbone interact. energy: -0.183 local terms energy: -214.620991 where: bonds (distance) C4'-P energy: -40.196 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -54.039 flat angles P-C4'-P energy: -28.922 tors. eta vs tors. theta energy: -63.945 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: 7, replica: 2 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -637.831380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.831380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.170082 (E_RNA) where: Base-Base interactions energy: -417.699 where: short stacking energy: -180.527 Base-Backbone interact. energy: -0.459 local terms energy: -223.012281 where: bonds (distance) C4'-P energy: -38.955 bonds (distance) P-C4' energy: -50.007 flat angles C4'-P-C4' energy: -43.673 flat angles P-C4'-P energy: -31.572 tors. eta vs tors. theta energy: -58.805 Dist. restrs. and SS energy: 3.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -614.375438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.375438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.911852 (E_RNA) where: Base-Base interactions energy: -420.837 where: short stacking energy: -176.040 Base-Backbone interact. energy: -0.737 local terms energy: -196.337932 where: bonds (distance) C4'-P energy: -32.527 bonds (distance) P-C4' energy: -44.801 flat angles C4'-P-C4' energy: -43.733 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -55.058 Dist. restrs. and SS energy: 3.536 (S_DIST_RNA) chem. 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: -590.472127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.472127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.591593 (E_RNA) where: Base-Base interactions energy: -388.758 where: short stacking energy: -170.790 Base-Backbone interact. energy: -1.887 local terms energy: -202.947161 where: bonds (distance) C4'-P energy: -41.699 bonds (distance) P-C4' energy: -42.570 flat angles C4'-P-C4' energy: -38.387 flat angles P-C4'-P energy: -27.736 tors. eta vs tors. theta energy: -52.555 Dist. restrs. and SS energy: 3.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -565.024959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.024959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.467748 (E_RNA) where: Base-Base interactions energy: -382.665 where: short stacking energy: -150.396 Base-Backbone interact. energy: -0.337 local terms energy: -183.466128 where: bonds (distance) C4'-P energy: -32.189 bonds (distance) P-C4' energy: -46.408 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -31.078 tors. eta vs tors. theta energy: -43.834 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -831.622171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.622171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.629504 (E_RNA) where: Base-Base interactions energy: -576.485 where: short stacking energy: -243.368 Base-Backbone interact. energy: -0.152 local terms energy: -255.993219 where: bonds (distance) C4'-P energy: -50.233 bonds (distance) P-C4' energy: -47.969 flat angles C4'-P-C4' energy: -53.658 flat angles P-C4'-P energy: -30.219 tors. eta vs tors. theta energy: -73.914 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: 2, replica: 8 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -832.509251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.509251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.380254 (E_RNA) where: Base-Base interactions energy: -568.908 where: short stacking energy: -254.517 Base-Backbone interact. energy: -1.186 local terms energy: -263.285584 where: bonds (distance) C4'-P energy: -45.964 bonds (distance) P-C4' energy: -46.329 flat angles C4'-P-C4' energy: -55.645 flat angles P-C4'-P energy: -39.397 tors. eta vs tors. theta energy: -75.951 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: 4 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -785.347266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.347266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.094930 (E_RNA) where: Base-Base interactions energy: -547.559 where: short stacking energy: -223.432 Base-Backbone interact. energy: -1.139 local terms energy: -239.396133 where: bonds (distance) C4'-P energy: -46.252 bonds (distance) P-C4' energy: -40.344 flat angles C4'-P-C4' energy: -51.795 flat angles P-C4'-P energy: -28.804 tors. eta vs tors. theta energy: -72.201 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: 4, replica: 1 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -756.263602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.263602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.704025 (E_RNA) where: Base-Base interactions energy: -512.697 where: short stacking energy: -228.669 Base-Backbone interact. energy: -1.454 local terms energy: -242.552525 where: bonds (distance) C4'-P energy: -47.734 bonds (distance) P-C4' energy: -42.769 flat angles C4'-P-C4' energy: -51.613 flat angles P-C4'-P energy: -29.387 tors. eta vs tors. theta energy: -71.049 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -672.531907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.531907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.618899 (E_RNA) where: Base-Base interactions energy: -447.019 where: short stacking energy: -196.286 Base-Backbone interact. energy: -0.588 local terms energy: -226.011173 where: bonds (distance) C4'-P energy: -40.672 bonds (distance) P-C4' energy: -41.539 flat angles C4'-P-C4' energy: -48.148 flat angles P-C4'-P energy: -34.200 tors. eta vs tors. theta energy: -61.452 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -646.964546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.964546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.746483 (E_RNA) where: Base-Base interactions energy: -424.887 where: short stacking energy: -187.287 Base-Backbone interact. energy: 0.922 local terms energy: -224.781217 where: bonds (distance) C4'-P energy: -42.753 bonds (distance) P-C4' energy: -47.397 flat angles C4'-P-C4' energy: -52.771 flat angles P-C4'-P energy: -28.282 tors. eta vs tors. theta energy: -53.578 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: 7, replica: 9 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -624.735079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.735079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.721793 (E_RNA) where: Base-Base interactions energy: -413.665 where: short stacking energy: -174.979 Base-Backbone interact. energy: -1.076 local terms energy: -211.980905 where: bonds (distance) C4'-P energy: -41.321 bonds (distance) P-C4' energy: -48.442 flat angles C4'-P-C4' energy: -47.378 flat angles P-C4'-P energy: -27.877 tors. eta vs tors. theta energy: -46.964 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: 2 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -618.572073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.572073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.916924 (E_RNA) where: Base-Base interactions energy: -415.628 where: short stacking energy: -191.792 Base-Backbone interact. energy: -0.843 local terms energy: -204.446661 where: bonds (distance) C4'-P energy: -39.598 bonds (distance) P-C4' energy: -32.582 flat angles C4'-P-C4' energy: -44.863 flat angles P-C4'-P energy: -32.881 tors. eta vs tors. theta energy: -54.522 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: 9, replica: 6 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -591.696165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.696165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.766255 (E_RNA) where: Base-Base interactions energy: -387.828 where: short stacking energy: -159.006 Base-Backbone interact. energy: -0.582 local terms energy: -205.355641 where: bonds (distance) C4'-P energy: -45.229 bonds (distance) P-C4' energy: -41.172 flat angles C4'-P-C4' energy: -47.248 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: -46.212 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: 10, replica: 10 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -549.793047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.793047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.836772 (E_RNA) where: Base-Base interactions energy: -387.582 where: short stacking energy: -169.355 Base-Backbone interact. energy: -0.974 local terms energy: -162.280773 where: bonds (distance) C4'-P energy: -25.363 bonds (distance) P-C4' energy: -34.527 flat angles C4'-P-C4' energy: -36.679 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -41.078 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -849.928207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.928207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.443142 (E_RNA) where: Base-Base interactions energy: -595.588 where: short stacking energy: -256.421 Base-Backbone interact. energy: -0.855 local terms energy: -255.000162 where: bonds (distance) C4'-P energy: -43.201 bonds (distance) P-C4' energy: -45.655 flat angles C4'-P-C4' energy: -55.788 flat angles P-C4'-P energy: -33.390 tors. eta vs tors. theta energy: -76.965 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: 2, replica: 4 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -810.871057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.871057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.571730 (E_RNA) where: Base-Base interactions energy: -560.185 where: short stacking energy: -236.376 Base-Backbone interact. energy: 0.042 local terms energy: -253.428521 where: bonds (distance) C4'-P energy: -45.748 bonds (distance) P-C4' energy: -45.871 flat angles C4'-P-C4' energy: -54.169 flat angles P-C4'-P energy: -35.965 tors. eta vs tors. theta energy: -71.676 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: 3, replica: 8 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -790.191722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.191722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.656531 (E_RNA) where: Base-Base interactions energy: -529.505 where: short stacking energy: -237.124 Base-Backbone interact. energy: -1.156 local terms energy: -259.994929 where: bonds (distance) C4'-P energy: -46.568 bonds (distance) P-C4' energy: -51.424 flat angles C4'-P-C4' energy: -42.851 flat angles P-C4'-P energy: -38.022 tors. eta vs tors. theta energy: -81.130 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: 4, replica: 1 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -751.564825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.564825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.546090 (E_RNA) where: Base-Base interactions energy: -506.509 where: short stacking energy: -207.865 Base-Backbone interact. energy: -0.366 local terms energy: -246.671040 where: bonds (distance) C4'-P energy: -44.618 bonds (distance) P-C4' energy: -48.644 flat angles C4'-P-C4' energy: -52.991 flat angles P-C4'-P energy: -34.695 tors. eta vs tors. theta energy: -65.722 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: 7 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -661.313587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.313587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.544787 (E_RNA) where: Base-Base interactions energy: -444.643 where: short stacking energy: -199.526 Base-Backbone interact. energy: 0.940 local terms energy: -218.841510 where: bonds (distance) C4'-P energy: -38.550 bonds (distance) P-C4' energy: -40.347 flat angles C4'-P-C4' energy: -52.768 flat angles P-C4'-P energy: -29.161 tors. eta vs tors. theta energy: -58.017 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: 6, replica: 9 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -633.200858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.200858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.797479 (E_RNA) where: Base-Base interactions energy: -426.312 where: short stacking energy: -175.135 Base-Backbone interact. energy: -0.591 local terms energy: -208.894205 where: bonds (distance) C4'-P energy: -36.107 bonds (distance) P-C4' energy: -45.687 flat angles C4'-P-C4' energy: -47.866 flat angles P-C4'-P energy: -26.382 tors. eta vs tors. theta energy: -52.853 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: 7, replica: 5 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -638.015636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.015636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.668667 (E_RNA) where: Base-Base interactions energy: -424.841 where: short stacking energy: -187.649 Base-Backbone interact. energy: -0.201 local terms energy: -215.626528 where: bonds (distance) C4'-P energy: -40.825 bonds (distance) P-C4' energy: -43.609 flat angles C4'-P-C4' energy: -43.454 flat angles P-C4'-P energy: -34.635 tors. eta vs tors. theta energy: -53.103 Dist. restrs. and SS energy: 2.653 (S_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: -615.318478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.318478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.741136 (E_RNA) where: Base-Base interactions energy: -416.578 where: short stacking energy: -187.396 Base-Backbone interact. energy: -0.390 local terms energy: -198.773471 where: bonds (distance) C4'-P energy: -43.343 bonds (distance) P-C4' energy: -39.199 flat angles C4'-P-C4' energy: -41.386 flat angles P-C4'-P energy: -31.174 tors. eta vs tors. theta energy: -43.672 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: 9, replica: 2 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -599.843859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.843859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.063300 (E_RNA) where: Base-Base interactions energy: -403.224 where: short stacking energy: -176.002 Base-Backbone interact. energy: -0.431 local terms energy: -198.408432 where: bonds (distance) C4'-P energy: -35.346 bonds (distance) P-C4' energy: -33.614 flat angles C4'-P-C4' energy: -42.149 flat angles P-C4'-P energy: -33.653 tors. eta vs tors. theta energy: -53.647 Dist. restrs. and SS energy: 2.219 (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: 10 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -575.995241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.995241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.512927 (E_RNA) where: Base-Base interactions energy: -388.965 where: short stacking energy: -163.049 Base-Backbone interact. energy: 1.532 local terms energy: -189.080036 where: bonds (distance) C4'-P energy: -41.106 bonds (distance) P-C4' energy: -39.063 flat angles C4'-P-C4' energy: -35.835 flat angles P-C4'-P energy: -26.214 tors. eta vs tors. theta energy: -46.862 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: 1, replica: 3 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -831.006481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.006481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.289981 (E_RNA) where: Base-Base interactions energy: -570.065 where: short stacking energy: -242.047 Base-Backbone interact. energy: -0.523 local terms energy: -261.701957 where: bonds (distance) C4'-P energy: -44.841 bonds (distance) P-C4' energy: -51.372 flat angles C4'-P-C4' energy: -51.178 flat angles P-C4'-P energy: -42.741 tors. eta vs tors. theta energy: -71.570 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: 2, replica: 4 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -801.731547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.731547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.545059 (E_RNA) where: Base-Base interactions energy: -543.872 where: short stacking energy: -223.612 Base-Backbone interact. energy: -1.428 local terms energy: -257.244647 where: bonds (distance) C4'-P energy: -45.786 bonds (distance) P-C4' energy: -42.776 flat angles C4'-P-C4' energy: -56.677 flat angles P-C4'-P energy: -38.050 tors. eta vs tors. theta energy: -73.955 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: 3, replica: 8 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -778.326269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.326269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.558082 (E_RNA) where: Base-Base interactions energy: -531.674 where: short stacking energy: -233.810 Base-Backbone interact. energy: -0.288 local terms energy: -247.596621 where: bonds (distance) C4'-P energy: -47.319 bonds (distance) P-C4' energy: -45.605 flat angles C4'-P-C4' energy: -48.851 flat angles P-C4'-P energy: -29.442 tors. eta vs tors. theta energy: -76.380 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -760.854222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.854222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.948618 (E_RNA) where: Base-Base interactions energy: -527.042 where: short stacking energy: -232.697 Base-Backbone interact. energy: 0.028 local terms energy: -234.934774 where: bonds (distance) C4'-P energy: -38.028 bonds (distance) P-C4' energy: -41.000 flat angles C4'-P-C4' energy: -55.182 flat angles P-C4'-P energy: -30.273 tors. eta vs tors. theta energy: -70.452 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: 7 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -680.666105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.666105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.874349 (E_RNA) where: Base-Base interactions energy: -453.236 where: short stacking energy: -189.730 Base-Backbone interact. energy: -0.582 local terms energy: -229.057108 where: bonds (distance) C4'-P energy: -45.244 bonds (distance) P-C4' energy: -43.984 flat angles C4'-P-C4' energy: -37.871 flat angles P-C4'-P energy: -35.643 tors. eta vs tors. theta energy: -66.316 Dist. restrs. and SS energy: 2.208 (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: 9 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -639.015172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.015172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.065558 (E_RNA) where: Base-Base interactions energy: -427.508 where: short stacking energy: -178.294 Base-Backbone interact. energy: -1.569 local terms energy: -210.989422 where: bonds (distance) C4'-P energy: -37.602 bonds (distance) P-C4' energy: -41.091 flat angles C4'-P-C4' energy: -48.149 flat angles P-C4'-P energy: -32.324 tors. eta vs tors. theta energy: -51.824 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: 6 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -624.272389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.272389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.048453 (E_RNA) where: Base-Base interactions energy: -422.283 where: short stacking energy: -163.861 Base-Backbone interact. energy: 0.868 local terms energy: -203.633529 where: bonds (distance) C4'-P energy: -37.191 bonds (distance) P-C4' energy: -35.933 flat angles C4'-P-C4' energy: -45.730 flat angles P-C4'-P energy: -36.700 tors. eta vs tors. theta energy: -48.079 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: 8, replica: 5 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -606.501995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.501995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.591388 (E_RNA) where: Base-Base interactions energy: -388.325 where: short stacking energy: -164.955 Base-Backbone interact. energy: -2.161 local terms energy: -217.105404 where: bonds (distance) C4'-P energy: -44.285 bonds (distance) P-C4' energy: -49.520 flat angles C4'-P-C4' energy: -42.370 flat angles P-C4'-P energy: -25.958 tors. eta vs tors. theta energy: -54.972 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: 9, replica: 2 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -593.226613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.226613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.572580 (E_RNA) where: Base-Base interactions energy: -396.812 where: short stacking energy: -161.112 Base-Backbone interact. energy: 2.016 local terms energy: -200.777199 where: bonds (distance) C4'-P energy: -38.153 bonds (distance) P-C4' energy: -44.300 flat angles C4'-P-C4' energy: -42.422 flat angles P-C4'-P energy: -27.311 tors. eta vs tors. theta energy: -48.590 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: 10 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -572.257816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.257816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.470034 (E_RNA) where: Base-Base interactions energy: -386.373 where: short stacking energy: -165.413 Base-Backbone interact. energy: -2.052 local terms energy: -185.045129 where: bonds (distance) C4'-P energy: -45.155 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -40.736 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -48.751 Dist. restrs. and SS energy: 1.212 (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: 193 Temperature: 0.900000 Total energy: -821.157028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.157028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.174579 (E_RNA) where: Base-Base interactions energy: -569.556 where: short stacking energy: -238.202 Base-Backbone interact. energy: -1.047 local terms energy: -251.571970 where: bonds (distance) C4'-P energy: -48.911 bonds (distance) P-C4' energy: -51.511 flat angles C4'-P-C4' energy: -49.775 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -75.405 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: 2, replica: 4 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -792.697589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.697589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.609950 (E_RNA) where: Base-Base interactions energy: -535.366 where: short stacking energy: -229.450 Base-Backbone interact. energy: -1.081 local terms energy: -259.162654 where: bonds (distance) C4'-P energy: -47.056 bonds (distance) P-C4' energy: -50.431 flat angles C4'-P-C4' energy: -54.047 flat angles P-C4'-P energy: -30.010 tors. eta vs tors. theta energy: -77.619 Dist. restrs. and SS energy: 2.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -807.146217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.146217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.659888 (E_RNA) where: Base-Base interactions energy: -550.541 where: short stacking energy: -242.475 Base-Backbone interact. energy: -0.938 local terms energy: -257.180808 where: bonds (distance) C4'-P energy: -46.491 bonds (distance) P-C4' energy: -49.010 flat angles C4'-P-C4' energy: -45.242 flat angles P-C4'-P energy: -37.349 tors. eta vs tors. theta energy: -79.089 Dist. restrs. and SS energy: 1.514 (S_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: 193 Temperature: 1.050000 Total energy: -749.871771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.871771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.199739 (E_RNA) where: Base-Base interactions energy: -528.399 where: short stacking energy: -218.465 Base-Backbone interact. energy: -0.208 local terms energy: -222.592656 where: bonds (distance) C4'-P energy: -42.486 bonds (distance) P-C4' energy: -44.396 flat angles C4'-P-C4' energy: -38.975 flat angles P-C4'-P energy: -34.387 tors. eta vs tors. theta energy: -62.349 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: 5, replica: 7 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -661.714232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.714232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.651585 (E_RNA) where: Base-Base interactions energy: -435.044 where: short stacking energy: -193.942 Base-Backbone interact. energy: 1.464 local terms energy: -229.071527 where: bonds (distance) C4'-P energy: -45.575 bonds (distance) P-C4' energy: -41.178 flat angles C4'-P-C4' energy: -47.645 flat angles P-C4'-P energy: -32.500 tors. eta vs tors. theta energy: -62.173 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: 6, replica: 6 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -646.123965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.123965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.090553 (E_RNA) where: Base-Base interactions energy: -435.435 where: short stacking energy: -201.160 Base-Backbone interact. energy: -0.644 local terms energy: -212.011567 where: bonds (distance) C4'-P energy: -38.399 bonds (distance) P-C4' energy: -42.185 flat angles C4'-P-C4' energy: -43.291 flat angles P-C4'-P energy: -27.590 tors. eta vs tors. theta energy: -60.547 Dist. restrs. and SS energy: 1.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -644.781261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.781261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.542007 (E_RNA) where: Base-Base interactions energy: -436.537 where: short stacking energy: -190.171 Base-Backbone interact. energy: 0.023 local terms energy: -210.028219 where: bonds (distance) C4'-P energy: -43.512 bonds (distance) P-C4' energy: -37.099 flat angles C4'-P-C4' energy: -43.787 flat angles P-C4'-P energy: -25.702 tors. eta vs tors. theta energy: -59.929 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: 8, replica: 2 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -608.712531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.712531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.817237 (E_RNA) where: Base-Base interactions energy: -419.028 where: short stacking energy: -173.052 Base-Backbone interact. energy: -0.440 local terms energy: -192.349649 where: bonds (distance) C4'-P energy: -39.636 bonds (distance) P-C4' energy: -35.618 flat angles C4'-P-C4' energy: -42.888 flat angles P-C4'-P energy: -31.091 tors. eta vs tors. theta energy: -43.117 Dist. restrs. and SS energy: 3.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -598.180654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.180654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.394411 (E_RNA) where: Base-Base interactions energy: -393.316 where: short stacking energy: -175.327 Base-Backbone interact. energy: 0.219 local terms energy: -206.297576 where: bonds (distance) C4'-P energy: -33.601 bonds (distance) P-C4' energy: -48.151 flat angles C4'-P-C4' energy: -43.870 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -57.881 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: 10, replica: 10 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -581.687099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.687099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.266953 (E_RNA) where: Base-Base interactions energy: -375.516 where: short stacking energy: -157.806 Base-Backbone interact. energy: 0.021 local terms energy: -207.771780 where: bonds (distance) C4'-P energy: -45.404 bonds (distance) P-C4' energy: -46.035 flat angles C4'-P-C4' energy: -41.657 flat angles P-C4'-P energy: -27.397 tors. eta vs tors. theta energy: -47.278 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: 1, replica: 3 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -828.271562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.271562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.412573 (E_RNA) where: Base-Base interactions energy: -561.159 where: short stacking energy: -241.715 Base-Backbone interact. energy: -1.399 local terms energy: -266.854130 where: bonds (distance) C4'-P energy: -47.150 bonds (distance) P-C4' energy: -47.702 flat angles C4'-P-C4' energy: -57.585 flat angles P-C4'-P energy: -34.755 tors. eta vs tors. theta energy: -79.661 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: 2, replica: 4 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -824.417194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.417194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.004044 (E_RNA) where: Base-Base interactions energy: -557.619 where: short stacking energy: -234.960 Base-Backbone interact. energy: -0.351 local terms energy: -268.034041 where: bonds (distance) C4'-P energy: -49.938 bonds (distance) P-C4' energy: -51.898 flat angles C4'-P-C4' energy: -51.355 flat angles P-C4'-P energy: -39.828 tors. eta vs tors. theta energy: -75.015 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: 3, replica: 1 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -767.924972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.924972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.588244 (E_RNA) where: Base-Base interactions energy: -529.048 where: short stacking energy: -225.391 Base-Backbone interact. energy: -1.272 local terms energy: -238.268656 where: bonds (distance) C4'-P energy: -37.435 bonds (distance) P-C4' energy: -45.751 flat angles C4'-P-C4' energy: -51.426 flat angles P-C4'-P energy: -30.230 tors. eta vs tors. theta energy: -73.428 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: 4, replica: 8 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -765.813926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.813926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.122796 (E_RNA) where: Base-Base interactions energy: -538.743 where: short stacking energy: -228.458 Base-Backbone interact. energy: -1.297 local terms energy: -228.082957 where: bonds (distance) C4'-P energy: -32.655 bonds (distance) P-C4' energy: -33.873 flat angles C4'-P-C4' energy: -51.070 flat angles P-C4'-P energy: -35.992 tors. eta vs tors. theta energy: -74.493 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: 5, replica: 7 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -679.990769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.990769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.284798 (E_RNA) where: Base-Base interactions energy: -456.374 where: short stacking energy: -190.399 Base-Backbone interact. energy: -0.884 local terms energy: -224.026790 where: bonds (distance) C4'-P energy: -43.723 bonds (distance) P-C4' energy: -42.754 flat angles C4'-P-C4' energy: -47.420 flat angles P-C4'-P energy: -30.913 tors. eta vs tors. theta energy: -59.216 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: 6, replica: 6 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -647.975057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.975057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.044759 (E_RNA) where: Base-Base interactions energy: -431.691 where: short stacking energy: -195.796 Base-Backbone interact. energy: -0.280 local terms energy: -219.073358 where: bonds (distance) C4'-P energy: -43.826 bonds (distance) P-C4' energy: -42.367 flat angles C4'-P-C4' energy: -42.684 flat angles P-C4'-P energy: -31.330 tors. eta vs tors. theta energy: -58.866 Dist. restrs. and SS energy: 3.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -658.622202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.622202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.067655 (E_RNA) where: Base-Base interactions energy: -442.403 where: short stacking energy: -200.428 Base-Backbone interact. energy: -1.170 local terms energy: -217.495358 where: bonds (distance) C4'-P energy: -38.175 bonds (distance) P-C4' energy: -41.968 flat angles C4'-P-C4' energy: -48.299 flat angles P-C4'-P energy: -27.012 tors. eta vs tors. theta energy: -62.041 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: 8, replica: 2 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -630.139620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.139620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.104903 (E_RNA) where: Base-Base interactions energy: -423.940 where: short stacking energy: -187.073 Base-Backbone interact. energy: -0.176 local terms energy: -208.989012 where: bonds (distance) C4'-P energy: -40.188 bonds (distance) P-C4' energy: -34.819 flat angles C4'-P-C4' energy: -51.519 flat angles P-C4'-P energy: -28.062 tors. eta vs tors. theta energy: -54.402 Dist. restrs. and SS energy: 2.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -574.228593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.228593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.707098 (E_RNA) where: Base-Base interactions energy: -378.206 where: short stacking energy: -165.934 Base-Backbone interact. energy: -0.987 local terms energy: -195.514417 where: bonds (distance) C4'-P energy: -39.333 bonds (distance) P-C4' energy: -43.473 flat angles C4'-P-C4' energy: -42.359 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -50.283 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -566.440775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.440775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.801257 (E_RNA) where: Base-Base interactions energy: -367.470 where: short stacking energy: -157.107 Base-Backbone interact. energy: -0.783 local terms energy: -199.547790 where: bonds (distance) C4'-P energy: -37.908 bonds (distance) P-C4' energy: -42.178 flat angles C4'-P-C4' energy: -45.303 flat angles P-C4'-P energy: -29.264 tors. eta vs tors. theta energy: -44.894 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: 1, replica: 3 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -823.474079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.474079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.069276 (E_RNA) where: Base-Base interactions energy: -565.075 where: short stacking energy: -235.746 Base-Backbone interact. energy: -1.755 local terms energy: -257.239525 where: bonds (distance) C4'-P energy: -45.340 bonds (distance) P-C4' energy: -46.714 flat angles C4'-P-C4' energy: -53.872 flat angles P-C4'-P energy: -36.285 tors. eta vs tors. theta energy: -75.029 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -799.864861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.864861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.009112 (E_RNA) where: Base-Base interactions energy: -543.889 where: short stacking energy: -231.189 Base-Backbone interact. energy: -2.571 local terms energy: -254.548928 where: bonds (distance) C4'-P energy: -42.604 bonds (distance) P-C4' energy: -52.054 flat angles C4'-P-C4' energy: -52.376 flat angles P-C4'-P energy: -34.025 tors. eta vs tors. theta energy: -73.490 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: 3, replica: 1 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -767.520649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.520649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.021555 (E_RNA) where: Base-Base interactions energy: -531.404 where: short stacking energy: -209.397 Base-Backbone interact. energy: -0.736 local terms energy: -238.881525 where: bonds (distance) C4'-P energy: -44.225 bonds (distance) P-C4' energy: -40.588 flat angles C4'-P-C4' energy: -55.767 flat angles P-C4'-P energy: -32.324 tors. eta vs tors. theta energy: -65.978 Dist. restrs. and SS energy: 3.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -787.723141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.723141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.777475 (E_RNA) where: Base-Base interactions energy: -548.158 where: short stacking energy: -229.214 Base-Backbone interact. energy: 0.068 local terms energy: -240.686957 where: bonds (distance) C4'-P energy: -46.402 bonds (distance) P-C4' energy: -42.025 flat angles C4'-P-C4' energy: -49.733 flat angles P-C4'-P energy: -32.885 tors. eta vs tors. theta energy: -69.642 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: 5, replica: 7 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -667.055802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.055802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.341616 (E_RNA) where: Base-Base interactions energy: -437.960 where: short stacking energy: -183.943 Base-Backbone interact. energy: -0.199 local terms energy: -229.181803 where: bonds (distance) C4'-P energy: -47.462 bonds (distance) P-C4' energy: -36.318 flat angles C4'-P-C4' energy: -51.758 flat angles P-C4'-P energy: -35.474 tors. eta vs tors. theta energy: -58.170 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -660.417723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.417723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.911442 (E_RNA) where: Base-Base interactions energy: -441.746 where: short stacking energy: -175.291 Base-Backbone interact. energy: 0.715 local terms energy: -220.880568 where: bonds (distance) C4'-P energy: -47.702 bonds (distance) P-C4' energy: -45.562 flat angles C4'-P-C4' energy: -48.520 flat angles P-C4'-P energy: -31.231 tors. eta vs tors. theta energy: -47.865 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: 7, replica: 6 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -636.140454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.140454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.484225 (E_RNA) where: Base-Base interactions energy: -416.795 where: short stacking energy: -185.757 Base-Backbone interact. energy: -3.028 local terms energy: -217.661996 where: bonds (distance) C4'-P energy: -42.969 bonds (distance) P-C4' energy: -44.994 flat angles C4'-P-C4' energy: -46.408 flat angles P-C4'-P energy: -31.225 tors. eta vs tors. theta energy: -52.066 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: 8, replica: 10 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -611.122609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.122609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.762091 (E_RNA) where: Base-Base interactions energy: -410.558 where: short stacking energy: -179.610 Base-Backbone interact. energy: 1.313 local terms energy: -202.517616 where: bonds (distance) C4'-P energy: -32.225 bonds (distance) P-C4' energy: -47.657 flat angles C4'-P-C4' energy: -40.650 flat angles P-C4'-P energy: -34.559 tors. eta vs tors. theta energy: -47.427 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: 2 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -616.055663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.055663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.466528 (E_RNA) where: Base-Base interactions energy: -402.754 where: short stacking energy: -174.506 Base-Backbone interact. energy: 1.899 local terms energy: -217.612169 where: bonds (distance) C4'-P energy: -38.070 bonds (distance) P-C4' energy: -42.027 flat angles C4'-P-C4' energy: -54.163 flat angles P-C4'-P energy: -30.247 tors. eta vs tors. theta energy: -53.105 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: 10, replica: 5 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -599.153149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.153149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.523687 (E_RNA) where: Base-Base interactions energy: -396.427 where: short stacking energy: -179.627 Base-Backbone interact. energy: -0.278 local terms energy: -202.818903 where: bonds (distance) C4'-P energy: -47.353 bonds (distance) P-C4' energy: -33.286 flat angles C4'-P-C4' energy: -46.014 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -52.164 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: 1, replica: 4 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -813.027904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.027904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.285776 (E_RNA) where: Base-Base interactions energy: -559.191 where: short stacking energy: -240.129 Base-Backbone interact. energy: -0.857 local terms energy: -257.237452 where: bonds (distance) C4'-P energy: -42.141 bonds (distance) P-C4' energy: -46.668 flat angles C4'-P-C4' energy: -56.768 flat angles P-C4'-P energy: -37.161 tors. eta vs tors. theta energy: -74.500 Dist. restrs. and SS energy: 4.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -817.058301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.058301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.569958 (E_RNA) where: Base-Base interactions energy: -558.098 where: short stacking energy: -243.627 Base-Backbone interact. energy: -0.794 local terms energy: -258.678573 where: bonds (distance) C4'-P energy: -46.068 bonds (distance) P-C4' energy: -41.217 flat angles C4'-P-C4' energy: -58.840 flat angles P-C4'-P energy: -36.452 tors. eta vs tors. theta energy: -76.102 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: 3, replica: 1 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -773.035581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.035581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.078150 (E_RNA) where: Base-Base interactions energy: -521.427 where: short stacking energy: -225.302 Base-Backbone interact. energy: -0.029 local terms energy: -252.622203 where: bonds (distance) C4'-P energy: -50.669 bonds (distance) P-C4' energy: -41.810 flat angles C4'-P-C4' energy: -53.363 flat angles P-C4'-P energy: -35.312 tors. eta vs tors. theta energy: -71.467 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: 4, replica: 8 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -775.097537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.097537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.269489 (E_RNA) where: Base-Base interactions energy: -541.172 where: short stacking energy: -236.113 Base-Backbone interact. energy: -0.836 local terms energy: -235.262014 where: bonds (distance) C4'-P energy: -44.361 bonds (distance) P-C4' energy: -47.995 flat angles C4'-P-C4' energy: -46.506 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -70.588 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: 9 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -696.611429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.611429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.004502 (E_RNA) where: Base-Base interactions energy: -475.472 where: short stacking energy: -203.364 Base-Backbone interact. energy: 1.417 local terms energy: -222.950004 where: bonds (distance) C4'-P energy: -38.958 bonds (distance) P-C4' energy: -47.009 flat angles C4'-P-C4' energy: -44.176 flat angles P-C4'-P energy: -37.786 tors. eta vs tors. theta energy: -55.021 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: 6, replica: 7 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -648.401038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.401038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.439971 (E_RNA) where: Base-Base interactions energy: -429.965 where: short stacking energy: -193.677 Base-Backbone interact. energy: -0.898 local terms energy: -218.577324 where: bonds (distance) C4'-P energy: -40.041 bonds (distance) P-C4' energy: -44.447 flat angles C4'-P-C4' energy: -43.404 flat angles P-C4'-P energy: -29.204 tors. eta vs tors. theta energy: -61.481 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -631.949534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.949534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.925166 (E_RNA) where: Base-Base interactions energy: -416.718 where: short stacking energy: -183.234 Base-Backbone interact. energy: 0.079 local terms energy: -216.286561 where: bonds (distance) C4'-P energy: -40.420 bonds (distance) P-C4' energy: -46.079 flat angles C4'-P-C4' energy: -51.177 flat angles P-C4'-P energy: -30.430 tors. eta vs tors. theta energy: -48.180 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: 8, replica: 6 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -613.581305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.581305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.575998 (E_RNA) where: Base-Base interactions energy: -402.545 where: short stacking energy: -187.704 Base-Backbone interact. energy: -0.261 local terms energy: -213.770097 where: bonds (distance) C4'-P energy: -39.556 bonds (distance) P-C4' energy: -49.640 flat angles C4'-P-C4' energy: -49.355 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -55.330 Dist. restrs. and SS energy: 2.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -582.669002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.669002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.196956 (E_RNA) where: Base-Base interactions energy: -381.400 where: short stacking energy: -156.924 Base-Backbone interact. energy: -0.459 local terms energy: -201.337282 where: bonds (distance) C4'-P energy: -42.914 bonds (distance) P-C4' energy: -42.532 flat angles C4'-P-C4' energy: -47.424 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -42.601 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: 10, replica: 5 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -589.149818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.149818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.973049 (E_RNA) where: Base-Base interactions energy: -390.132 where: short stacking energy: -183.394 Base-Backbone interact. energy: -0.632 local terms energy: -200.209168 where: bonds (distance) C4'-P energy: -41.135 bonds (distance) P-C4' energy: -41.732 flat angles C4'-P-C4' energy: -41.414 flat angles P-C4'-P energy: -28.945 tors. eta vs tors. theta energy: -46.983 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: 1, replica: 4 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -809.819455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.819455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.318987 (E_RNA) where: Base-Base interactions energy: -550.243 where: short stacking energy: -248.798 Base-Backbone interact. energy: -2.033 local terms energy: -259.042976 where: bonds (distance) C4'-P energy: -43.709 bonds (distance) P-C4' energy: -54.221 flat angles C4'-P-C4' energy: -55.069 flat angles P-C4'-P energy: -29.005 tors. eta vs tors. theta energy: -77.039 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: 3 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -828.708648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.708648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.423785 (E_RNA) where: Base-Base interactions energy: -580.217 where: short stacking energy: -242.601 Base-Backbone interact. energy: -0.838 local terms energy: -248.368744 where: bonds (distance) C4'-P energy: -44.145 bonds (distance) P-C4' energy: -47.363 flat angles C4'-P-C4' energy: -40.414 flat angles P-C4'-P energy: -38.594 tors. eta vs tors. theta energy: -77.853 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -777.210475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.210475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.430843 (E_RNA) where: Base-Base interactions energy: -532.609 where: short stacking energy: -218.743 Base-Backbone interact. energy: -0.688 local terms energy: -245.134267 where: bonds (distance) C4'-P energy: -45.638 bonds (distance) P-C4' energy: -49.242 flat angles C4'-P-C4' energy: -54.547 flat angles P-C4'-P energy: -30.894 tors. eta vs tors. theta energy: -64.814 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: 4, replica: 8 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -761.047473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.047473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.625017 (E_RNA) where: Base-Base interactions energy: -528.074 where: short stacking energy: -220.525 Base-Backbone interact. energy: -0.528 local terms energy: -234.022882 where: bonds (distance) C4'-P energy: -43.937 bonds (distance) P-C4' energy: -46.622 flat angles C4'-P-C4' energy: -47.512 flat angles P-C4'-P energy: -28.760 tors. eta vs tors. theta energy: -67.191 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: 5, replica: 9 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -661.598299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.598299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.197440 (E_RNA) where: Base-Base interactions energy: -460.504 where: short stacking energy: -191.785 Base-Backbone interact. energy: 2.221 local terms energy: -203.915176 where: bonds (distance) C4'-P energy: -30.236 bonds (distance) P-C4' energy: -40.154 flat angles C4'-P-C4' energy: -47.668 flat angles P-C4'-P energy: -27.552 tors. eta vs tors. theta energy: -58.304 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -666.054879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.054879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.931397 (E_RNA) where: Base-Base interactions energy: -456.387 where: short stacking energy: -204.340 Base-Backbone interact. energy: 0.110 local terms energy: -210.654132 where: bonds (distance) C4'-P energy: -37.913 bonds (distance) P-C4' energy: -41.161 flat angles C4'-P-C4' energy: -41.244 flat angles P-C4'-P energy: -31.030 tors. eta vs tors. theta energy: -59.307 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: 10 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -612.798906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.798906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.949092 (E_RNA) where: Base-Base interactions energy: -423.387 where: short stacking energy: -179.132 Base-Backbone interact. energy: -0.561 local terms energy: -189.001321 where: bonds (distance) C4'-P energy: -43.624 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -43.026 flat angles P-C4'-P energy: -25.421 tors. eta vs tors. theta energy: -50.469 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -606.818006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.818006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.961867 (E_RNA) where: Base-Base interactions energy: -407.721 where: short stacking energy: -173.043 Base-Backbone interact. energy: -0.437 local terms energy: -199.803137 where: bonds (distance) C4'-P energy: -42.602 bonds (distance) P-C4' energy: -41.704 flat angles C4'-P-C4' energy: -47.295 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -47.808 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: 6 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -609.334838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.334838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.830055 (E_RNA) where: Base-Base interactions energy: -399.216 where: short stacking energy: -178.389 Base-Backbone interact. energy: -0.429 local terms energy: -211.185266 where: bonds (distance) C4'-P energy: -38.626 bonds (distance) P-C4' energy: -34.213 flat angles C4'-P-C4' energy: -48.972 flat angles P-C4'-P energy: -33.878 tors. eta vs tors. theta energy: -55.496 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: 10, replica: 5 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -580.165753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.165753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.093659 (E_RNA) where: Base-Base interactions energy: -373.382 where: short stacking energy: -150.894 Base-Backbone interact. energy: -0.355 local terms energy: -207.356789 where: bonds (distance) C4'-P energy: -44.842 bonds (distance) P-C4' energy: -51.152 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -35.969 tors. eta vs tors. theta energy: -47.557 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -820.217882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.217882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.098564 (E_RNA) where: Base-Base interactions energy: -562.414 where: short stacking energy: -243.347 Base-Backbone interact. energy: -1.530 local terms energy: -257.155205 where: bonds (distance) C4'-P energy: -44.642 bonds (distance) P-C4' energy: -48.921 flat angles C4'-P-C4' energy: -48.143 flat angles P-C4'-P energy: -39.176 tors. eta vs tors. theta energy: -76.273 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: 2, replica: 3 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -817.014684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.014684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.245107 (E_RNA) where: Base-Base interactions energy: -556.748 where: short stacking energy: -241.975 Base-Backbone interact. energy: -0.193 local terms energy: -261.304227 where: bonds (distance) C4'-P energy: -46.703 bonds (distance) P-C4' energy: -48.838 flat angles C4'-P-C4' energy: -52.714 flat angles P-C4'-P energy: -34.980 tors. eta vs tors. theta energy: -78.069 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: 3, replica: 8 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -791.399742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.399742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.291008 (E_RNA) where: Base-Base interactions energy: -544.778 where: short stacking energy: -233.911 Base-Backbone interact. energy: -0.277 local terms energy: -247.236516 where: bonds (distance) C4'-P energy: -50.969 bonds (distance) P-C4' energy: -45.021 flat angles C4'-P-C4' energy: -45.087 flat angles P-C4'-P energy: -31.790 tors. eta vs tors. theta energy: -74.370 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: 4, replica: 1 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -765.528634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.528634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.620481 (E_RNA) where: Base-Base interactions energy: -518.847 where: short stacking energy: -220.061 Base-Backbone interact. energy: -0.808 local terms energy: -246.965994 where: bonds (distance) C4'-P energy: -40.325 bonds (distance) P-C4' energy: -45.294 flat angles C4'-P-C4' energy: -58.371 flat angles P-C4'-P energy: -33.647 tors. eta vs tors. theta energy: -69.329 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: 7 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -675.176582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.176582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.588993 (E_RNA) where: Base-Base interactions energy: -437.473 where: short stacking energy: -170.247 Base-Backbone interact. energy: -1.959 local terms energy: -236.156701 where: bonds (distance) C4'-P energy: -44.588 bonds (distance) P-C4' energy: -47.052 flat angles C4'-P-C4' energy: -49.047 flat angles P-C4'-P energy: -36.163 tors. eta vs tors. theta energy: -59.308 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -656.234639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.234639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.127563 (E_RNA) where: Base-Base interactions energy: -444.543 where: short stacking energy: -188.970 Base-Backbone interact. energy: 2.097 local terms energy: -215.681626 where: bonds (distance) C4'-P energy: -34.827 bonds (distance) P-C4' energy: -41.421 flat angles C4'-P-C4' energy: -48.245 flat angles P-C4'-P energy: -32.574 tors. eta vs tors. theta energy: -58.615 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: 7, replica: 2 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -613.488585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.488585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.292905 (E_RNA) where: Base-Base interactions energy: -408.551 where: short stacking energy: -182.159 Base-Backbone interact. energy: -0.953 local terms energy: -204.789066 where: bonds (distance) C4'-P energy: -34.874 bonds (distance) P-C4' energy: -39.349 flat angles C4'-P-C4' energy: -42.834 flat angles P-C4'-P energy: -32.949 tors. eta vs tors. theta energy: -54.783 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: 10 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -609.333051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.333051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.883764 (E_RNA) where: Base-Base interactions energy: -412.318 where: short stacking energy: -184.981 Base-Backbone interact. energy: 0.155 local terms energy: -198.720966 where: bonds (distance) C4'-P energy: -43.320 bonds (distance) P-C4' energy: -35.639 flat angles C4'-P-C4' energy: -43.648 flat angles P-C4'-P energy: -29.951 tors. eta vs tors. theta energy: -46.164 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: 9, replica: 6 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -599.291155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.291155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.713459 (E_RNA) where: Base-Base interactions energy: -407.471 where: short stacking energy: -178.414 Base-Backbone interact. energy: -1.418 local terms energy: -190.824590 where: bonds (distance) C4'-P energy: -46.985 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -45.167 flat angles P-C4'-P energy: -26.581 tors. eta vs tors. theta energy: -45.262 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -589.196705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.196705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.387617 (E_RNA) where: Base-Base interactions energy: -398.217 where: short stacking energy: -167.834 Base-Backbone interact. energy: -1.372 local terms energy: -191.799096 where: bonds (distance) C4'-P energy: -35.379 bonds (distance) P-C4' energy: -36.458 flat angles C4'-P-C4' energy: -42.843 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -52.842 Dist. restrs. and SS energy: 2.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -816.722387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.722387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.500966 (E_RNA) where: Base-Base interactions energy: -556.075 where: short stacking energy: -240.622 Base-Backbone interact. energy: -1.383 local terms energy: -261.043405 where: bonds (distance) C4'-P energy: -47.524 bonds (distance) P-C4' energy: -45.677 flat angles C4'-P-C4' energy: -54.821 flat angles P-C4'-P energy: -36.175 tors. eta vs tors. theta energy: -76.847 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: 2, replica: 3 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -829.074978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.074978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.398163 (E_RNA) where: Base-Base interactions energy: -563.620 where: short stacking energy: -236.325 Base-Backbone interact. energy: -1.067 local terms energy: -266.710598 where: bonds (distance) C4'-P energy: -46.931 bonds (distance) P-C4' energy: -50.805 flat angles C4'-P-C4' energy: -57.080 flat angles P-C4'-P energy: -37.757 tors. eta vs tors. theta energy: -74.138 Dist. restrs. and SS energy: 2.323 (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: 8 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -775.888227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.888227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.162937 (E_RNA) where: Base-Base interactions energy: -516.843 where: short stacking energy: -207.963 Base-Backbone interact. energy: -1.391 local terms energy: -258.929136 where: bonds (distance) C4'-P energy: -37.916 bonds (distance) P-C4' energy: -53.976 flat angles C4'-P-C4' energy: -55.678 flat angles P-C4'-P energy: -41.257 tors. eta vs tors. theta energy: -70.102 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: 4, replica: 1 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -779.260187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.260187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.141234 (E_RNA) where: Base-Base interactions energy: -538.493 where: short stacking energy: -221.993 Base-Backbone interact. energy: -0.679 local terms energy: -240.969422 where: bonds (distance) C4'-P energy: -43.564 bonds (distance) P-C4' energy: -38.638 flat angles C4'-P-C4' energy: -54.835 flat angles P-C4'-P energy: -35.533 tors. eta vs tors. theta energy: -68.399 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: 5, replica: 7 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -686.907821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.907821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.994037 (E_RNA) where: Base-Base interactions energy: -460.826 where: short stacking energy: -200.133 Base-Backbone interact. energy: -0.267 local terms energy: -226.900441 where: bonds (distance) C4'-P energy: -38.686 bonds (distance) P-C4' energy: -41.627 flat angles C4'-P-C4' energy: -48.298 flat angles P-C4'-P energy: -30.021 tors. eta vs tors. theta energy: -68.268 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: 6, replica: 9 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -643.311668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.311668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.188924 (E_RNA) where: Base-Base interactions energy: -433.990 where: short stacking energy: -188.654 Base-Backbone interact. energy: -0.773 local terms energy: -210.426016 where: bonds (distance) C4'-P energy: -40.111 bonds (distance) P-C4' energy: -48.077 flat angles C4'-P-C4' energy: -40.003 flat angles P-C4'-P energy: -26.795 tors. eta vs tors. theta energy: -55.440 Dist. restrs. and SS energy: 1.877 (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: 2 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -621.557703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.557703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.897681 (E_RNA) where: Base-Base interactions energy: -419.680 where: short stacking energy: -176.654 Base-Backbone interact. energy: -0.788 local terms energy: -202.429447 where: bonds (distance) C4'-P energy: -29.256 bonds (distance) P-C4' energy: -40.209 flat angles C4'-P-C4' energy: -51.163 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -55.991 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: 8, replica: 6 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -621.933782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.933782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.616487 (E_RNA) where: Base-Base interactions energy: -413.361 where: short stacking energy: -186.751 Base-Backbone interact. energy: -1.384 local terms energy: -208.871252 where: bonds (distance) C4'-P energy: -41.589 bonds (distance) P-C4' energy: -41.065 flat angles C4'-P-C4' energy: -43.229 flat angles P-C4'-P energy: -27.931 tors. eta vs tors. theta energy: -55.058 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: 9, replica: 10 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -609.266895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.266895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.809945 (E_RNA) where: Base-Base interactions energy: -418.660 where: short stacking energy: -188.381 Base-Backbone interact. energy: 0.370 local terms energy: -191.519386 where: bonds (distance) C4'-P energy: -38.197 bonds (distance) P-C4' energy: -39.247 flat angles C4'-P-C4' energy: -40.249 flat angles P-C4'-P energy: -27.835 tors. eta vs tors. theta energy: -45.992 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -576.452046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.452046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.580766 (E_RNA) where: Base-Base interactions energy: -381.810 where: short stacking energy: -171.318 Base-Backbone interact. energy: 3.452 local terms energy: -199.223362 where: bonds (distance) C4'-P energy: -30.124 bonds (distance) P-C4' energy: -48.839 flat angles C4'-P-C4' energy: -46.239 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -48.412 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: 200 Temperature: 0.900000 Total energy: -824.240329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.240329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.931658 (E_RNA) where: Base-Base interactions energy: -555.221 where: short stacking energy: -236.440 Base-Backbone interact. energy: -0.515 local terms energy: -271.195361 where: bonds (distance) C4'-P energy: -56.102 bonds (distance) P-C4' energy: -48.530 flat angles C4'-P-C4' energy: -52.225 flat angles P-C4'-P energy: -36.201 tors. eta vs tors. theta energy: -78.137 Dist. restrs. and SS energy: 2.691 (S_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: 200 Temperature: 0.950000 Total energy: -813.295227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.295227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.114439 (E_RNA) where: Base-Base interactions energy: -558.803 where: short stacking energy: -239.265 Base-Backbone interact. energy: -0.713 local terms energy: -254.598481 where: bonds (distance) C4'-P energy: -51.551 bonds (distance) P-C4' energy: -40.316 flat angles C4'-P-C4' energy: -52.831 flat angles P-C4'-P energy: -36.452 tors. eta vs tors. theta energy: -73.448 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: 8 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -781.449467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.449467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.668525 (E_RNA) where: Base-Base interactions energy: -536.789 where: short stacking energy: -224.311 Base-Backbone interact. energy: -0.760 local terms energy: -244.119438 where: bonds (distance) C4'-P energy: -47.780 bonds (distance) P-C4' energy: -40.610 flat angles C4'-P-C4' energy: -53.223 flat angles P-C4'-P energy: -36.370 tors. eta vs tors. theta energy: -66.136 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -771.766604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.766604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.642387 (E_RNA) where: Base-Base interactions energy: -534.348 where: short stacking energy: -225.509 Base-Backbone interact. energy: -0.137 local terms energy: -238.157662 where: bonds (distance) C4'-P energy: -42.952 bonds (distance) P-C4' energy: -38.533 flat angles C4'-P-C4' energy: -53.124 flat angles P-C4'-P energy: -41.633 tors. eta vs tors. theta energy: -61.917 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -693.146632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.146632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.579927 (E_RNA) where: Base-Base interactions energy: -452.546 where: short stacking energy: -214.109 Base-Backbone interact. energy: -1.561 local terms energy: -240.472831 where: bonds (distance) C4'-P energy: -47.703 bonds (distance) P-C4' energy: -43.080 flat angles C4'-P-C4' energy: -51.663 flat angles P-C4'-P energy: -28.561 tors. eta vs tors. theta energy: -69.465 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: 6, replica: 9 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -655.326573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.326573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.724242 (E_RNA) where: Base-Base interactions energy: -443.144 where: short stacking energy: -186.886 Base-Backbone interact. energy: -0.726 local terms energy: -212.854339 where: bonds (distance) C4'-P energy: -47.411 bonds (distance) P-C4' energy: -45.094 flat angles C4'-P-C4' energy: -46.385 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -49.657 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -640.748857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.748857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.522678 (E_RNA) where: Base-Base interactions energy: -416.439 where: short stacking energy: -181.185 Base-Backbone interact. energy: -0.266 local terms energy: -225.817521 where: bonds (distance) C4'-P energy: -42.878 bonds (distance) P-C4' energy: -40.515 flat angles C4'-P-C4' energy: -49.772 flat angles P-C4'-P energy: -30.462 tors. eta vs tors. theta energy: -62.190 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: 8, replica: 2 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -615.022225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.022225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.442656 (E_RNA) where: Base-Base interactions energy: -410.083 where: short stacking energy: -183.216 Base-Backbone interact. energy: -0.494 local terms energy: -205.865485 where: bonds (distance) C4'-P energy: -39.560 bonds (distance) P-C4' energy: -33.866 flat angles C4'-P-C4' energy: -43.878 flat angles P-C4'-P energy: -31.633 tors. eta vs tors. theta energy: -56.928 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: 9, replica: 10 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -597.705200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.705200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.380865 (E_RNA) where: Base-Base interactions energy: -417.797 where: short stacking energy: -176.835 Base-Backbone interact. energy: -0.766 local terms energy: -181.817471 where: bonds (distance) C4'-P energy: -37.984 bonds (distance) P-C4' energy: -32.514 flat angles C4'-P-C4' energy: -40.393 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -45.938 Dist. restrs. and SS energy: 2.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -574.050719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.050719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.466220 (E_RNA) where: Base-Base interactions energy: -385.431 where: short stacking energy: -173.105 Base-Backbone interact. energy: 1.937 local terms energy: -191.972201 where: bonds (distance) C4'-P energy: -34.763 bonds (distance) P-C4' energy: -37.453 flat angles C4'-P-C4' energy: -35.922 flat angles P-C4'-P energy: -33.062 tors. eta vs tors. theta energy: -50.772 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: 1, replica: 3 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -826.323169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.323169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.375013 (E_RNA) where: Base-Base interactions energy: -566.977 where: short stacking energy: -244.260 Base-Backbone interact. energy: -0.314 local terms energy: -260.083615 where: bonds (distance) C4'-P energy: -45.897 bonds (distance) P-C4' energy: -51.428 flat angles C4'-P-C4' energy: -54.725 flat angles P-C4'-P energy: -33.030 tors. eta vs tors. theta energy: -75.005 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -805.143583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.143583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.651759 (E_RNA) where: Base-Base interactions energy: -552.955 where: short stacking energy: -233.912 Base-Backbone interact. energy: -0.591 local terms energy: -252.106022 where: bonds (distance) C4'-P energy: -45.886 bonds (distance) P-C4' energy: -49.546 flat angles C4'-P-C4' energy: -46.998 flat angles P-C4'-P energy: -41.422 tors. eta vs tors. theta energy: -68.254 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: 4 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -785.708551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.708551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.767354 (E_RNA) where: Base-Base interactions energy: -543.741 where: short stacking energy: -232.832 Base-Backbone interact. energy: -0.332 local terms energy: -242.695211 where: bonds (distance) C4'-P energy: -39.548 bonds (distance) P-C4' energy: -41.955 flat angles C4'-P-C4' energy: -54.069 flat angles P-C4'-P energy: -31.761 tors. eta vs tors. theta energy: -75.362 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: 4, replica: 1 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -761.734149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.734149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.096521 (E_RNA) where: Base-Base interactions energy: -520.169 where: short stacking energy: -206.944 Base-Backbone interact. energy: -0.676 local terms energy: -242.250964 where: bonds (distance) C4'-P energy: -41.034 bonds (distance) P-C4' energy: -53.340 flat angles C4'-P-C4' energy: -52.879 flat angles P-C4'-P energy: -33.746 tors. eta vs tors. theta energy: -61.251 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: 5, replica: 7 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -703.224003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.224003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.081929 (E_RNA) where: Base-Base interactions energy: -472.888 where: short stacking energy: -217.022 Base-Backbone interact. energy: -0.537 local terms energy: -230.656749 where: bonds (distance) C4'-P energy: -39.716 bonds (distance) P-C4' energy: -40.590 flat angles C4'-P-C4' energy: -57.110 flat angles P-C4'-P energy: -28.089 tors. eta vs tors. theta energy: -65.151 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: 6, replica: 6 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -655.904675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.904675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.807199 (E_RNA) where: Base-Base interactions energy: -440.445 where: short stacking energy: -194.162 Base-Backbone interact. energy: -0.699 local terms energy: -217.663675 where: bonds (distance) C4'-P energy: -39.094 bonds (distance) P-C4' energy: -40.102 flat angles C4'-P-C4' energy: -53.905 flat angles P-C4'-P energy: -29.516 tors. eta vs tors. theta energy: -55.046 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: 7, replica: 9 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -642.105055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.105055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.930480 (E_RNA) where: Base-Base interactions energy: -438.170 where: short stacking energy: -180.209 Base-Backbone interact. energy: -0.534 local terms energy: -204.225835 where: bonds (distance) C4'-P energy: -30.365 bonds (distance) P-C4' energy: -40.436 flat angles C4'-P-C4' energy: -49.095 flat angles P-C4'-P energy: -32.405 tors. eta vs tors. theta energy: -51.924 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -617.688679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.688679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.471270 (E_RNA) where: Base-Base interactions energy: -423.836 where: short stacking energy: -173.548 Base-Backbone interact. energy: 1.671 local terms energy: -197.306050 where: bonds (distance) C4'-P energy: -32.318 bonds (distance) P-C4' energy: -41.514 flat angles C4'-P-C4' energy: -46.084 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: -51.896 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: 9, replica: 2 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -609.192982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.192982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.765511 (E_RNA) where: Base-Base interactions energy: -410.698 where: short stacking energy: -170.660 Base-Backbone interact. energy: -1.047 local terms energy: -199.020507 where: bonds (distance) C4'-P energy: -28.936 bonds (distance) P-C4' energy: -44.451 flat angles C4'-P-C4' energy: -44.110 flat angles P-C4'-P energy: -27.350 tors. eta vs tors. theta energy: -54.173 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: 10, replica: 5 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -588.907409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.907409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.823472 (E_RNA) where: Base-Base interactions energy: -395.531 where: short stacking energy: -152.027 Base-Backbone interact. energy: -0.632 local terms energy: -193.660093 where: bonds (distance) C4'-P energy: -36.637 bonds (distance) P-C4' energy: -41.578 flat angles C4'-P-C4' energy: -47.798 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -42.432 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: 1, replica: 3 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -826.605190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.605190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.824283 (E_RNA) where: Base-Base interactions energy: -562.582 where: short stacking energy: -247.133 Base-Backbone interact. energy: 0.349 local terms energy: -265.591197 where: bonds (distance) C4'-P energy: -45.492 bonds (distance) P-C4' energy: -46.953 flat angles C4'-P-C4' energy: -53.117 flat angles P-C4'-P energy: -39.696 tors. eta vs tors. theta energy: -80.335 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: 2, replica: 8 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -796.941185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.941185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.281881 (E_RNA) where: Base-Base interactions energy: -549.877 where: short stacking energy: -235.755 Base-Backbone interact. energy: -0.221 local terms energy: -248.184615 where: bonds (distance) C4'-P energy: -41.223 bonds (distance) P-C4' energy: -44.369 flat angles C4'-P-C4' energy: -52.521 flat angles P-C4'-P energy: -34.611 tors. eta vs tors. theta energy: -75.459 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: 3, replica: 4 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -779.554621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.554621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.694261 (E_RNA) where: Base-Base interactions energy: -533.845 where: short stacking energy: -227.460 Base-Backbone interact. energy: -1.403 local terms energy: -247.446963 where: bonds (distance) C4'-P energy: -50.388 bonds (distance) P-C4' energy: -42.913 flat angles C4'-P-C4' energy: -52.293 flat angles P-C4'-P energy: -27.982 tors. eta vs tors. theta energy: -73.870 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: 4, replica: 1 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -757.285397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.285397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.705547 (E_RNA) where: Base-Base interactions energy: -515.407 where: short stacking energy: -217.996 Base-Backbone interact. energy: -0.964 local terms energy: -242.334154 where: bonds (distance) C4'-P energy: -44.855 bonds (distance) P-C4' energy: -47.482 flat angles C4'-P-C4' energy: -46.366 flat angles P-C4'-P energy: -38.521 tors. eta vs tors. theta energy: -65.110 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: 5, replica: 6 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -672.476518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.476518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.283320 (E_RNA) where: Base-Base interactions energy: -441.880 where: short stacking energy: -202.806 Base-Backbone interact. energy: -0.477 local terms energy: -230.926132 where: bonds (distance) C4'-P energy: -40.384 bonds (distance) P-C4' energy: -45.823 flat angles C4'-P-C4' energy: -55.182 flat angles P-C4'-P energy: -31.102 tors. eta vs tors. theta energy: -58.435 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: 7 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -680.183189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.183189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.376201 (E_RNA) where: Base-Base interactions energy: -464.282 where: short stacking energy: -193.863 Base-Backbone interact. energy: -1.039 local terms energy: -216.054793 where: bonds (distance) C4'-P energy: -42.745 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -48.069 flat angles P-C4'-P energy: -33.295 tors. eta vs tors. theta energy: -63.082 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: 9 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -630.264319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.264319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.451836 (E_RNA) where: Base-Base interactions energy: -432.058 where: short stacking energy: -188.921 Base-Backbone interact. energy: -0.524 local terms energy: -199.870274 where: bonds (distance) C4'-P energy: -34.059 bonds (distance) P-C4' energy: -34.902 flat angles C4'-P-C4' energy: -42.349 flat angles P-C4'-P energy: -29.199 tors. eta vs tors. theta energy: -59.362 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: 8, replica: 10 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -606.854486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.854486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.862588 (E_RNA) where: Base-Base interactions energy: -416.980 where: short stacking energy: -180.534 Base-Backbone interact. energy: -0.474 local terms energy: -191.409097 where: bonds (distance) C4'-P energy: -48.178 bonds (distance) P-C4' energy: -36.115 flat angles C4'-P-C4' energy: -40.577 flat angles P-C4'-P energy: -16.997 tors. eta vs tors. theta energy: -49.542 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: 9, replica: 5 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -606.301412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.301412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.901656 (E_RNA) where: Base-Base interactions energy: -407.619 where: short stacking energy: -181.378 Base-Backbone interact. energy: 0.911 local terms energy: -200.193996 where: bonds (distance) C4'-P energy: -43.288 bonds (distance) P-C4' energy: -40.999 flat angles C4'-P-C4' energy: -35.732 flat angles P-C4'-P energy: -34.661 tors. eta vs tors. theta energy: -45.513 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: 10, replica: 2 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -582.298202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.298202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.386931 (E_RNA) where: Base-Base interactions energy: -387.225 where: short stacking energy: -152.552 Base-Backbone interact. energy: -1.696 local terms energy: -194.465675 where: bonds (distance) C4'-P energy: -38.757 bonds (distance) P-C4' energy: -40.522 flat angles C4'-P-C4' energy: -43.316 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -46.843 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: 3 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -843.003341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.003341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.714188 (E_RNA) where: Base-Base interactions energy: -578.425 where: short stacking energy: -243.403 Base-Backbone interact. energy: -0.637 local terms energy: -264.651521 where: bonds (distance) C4'-P energy: -52.956 bonds (distance) P-C4' energy: -51.302 flat angles C4'-P-C4' energy: -52.464 flat angles P-C4'-P energy: -30.530 tors. eta vs tors. theta energy: -77.400 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: 2, replica: 4 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -799.604159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.604159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.182910 (E_RNA) where: Base-Base interactions energy: -548.404 where: short stacking energy: -231.836 Base-Backbone interact. energy: -0.697 local terms energy: -251.082063 where: bonds (distance) C4'-P energy: -48.795 bonds (distance) P-C4' energy: -43.034 flat angles C4'-P-C4' energy: -47.432 flat angles P-C4'-P energy: -37.428 tors. eta vs tors. theta energy: -74.392 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: 3, replica: 8 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -782.756414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.756414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.037094 (E_RNA) where: Base-Base interactions energy: -538.519 where: short stacking energy: -221.095 Base-Backbone interact. energy: -0.652 local terms energy: -243.866029 where: bonds (distance) C4'-P energy: -47.423 bonds (distance) P-C4' energy: -41.928 flat angles C4'-P-C4' energy: -48.378 flat angles P-C4'-P energy: -37.704 tors. eta vs tors. theta energy: -68.433 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: 4, replica: 6 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -711.596715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.596715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.599040 (E_RNA) where: Base-Base interactions energy: -481.056 where: short stacking energy: -224.676 Base-Backbone interact. energy: -1.886 local terms energy: -230.657645 where: bonds (distance) C4'-P energy: -43.685 bonds (distance) P-C4' energy: -47.908 flat angles C4'-P-C4' energy: -44.448 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -72.695 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: 5, replica: 1 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -736.723875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.723875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.048564 (E_RNA) where: Base-Base interactions energy: -510.195 where: short stacking energy: -223.651 Base-Backbone interact. energy: -0.485 local terms energy: -227.369128 where: bonds (distance) C4'-P energy: -38.297 bonds (distance) P-C4' energy: -42.328 flat angles C4'-P-C4' energy: -51.501 flat angles P-C4'-P energy: -30.412 tors. eta vs tors. theta energy: -64.831 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: 6, replica: 9 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -641.961979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.961979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.999936 (E_RNA) where: Base-Base interactions energy: -435.720 where: short stacking energy: -184.518 Base-Backbone interact. energy: 0.199 local terms energy: -207.478760 where: bonds (distance) C4'-P energy: -39.456 bonds (distance) P-C4' energy: -46.337 flat angles C4'-P-C4' energy: -42.512 flat angles P-C4'-P energy: -26.389 tors. eta vs tors. theta energy: -52.783 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: 7, replica: 7 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -667.124545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.124545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.715570 (E_RNA) where: Base-Base interactions energy: -432.084 where: short stacking energy: -197.674 Base-Backbone interact. energy: 2.132 local terms energy: -238.763891 where: bonds (distance) C4'-P energy: -47.331 bonds (distance) P-C4' energy: -45.902 flat angles C4'-P-C4' energy: -52.439 flat angles P-C4'-P energy: -33.111 tors. eta vs tors. theta energy: -59.981 Dist. restrs. and SS energy: 1.591 (S_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: 203 Temperature: 1.250000 Total energy: -616.822892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.822892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.073725 (E_RNA) where: Base-Base interactions energy: -405.231 where: short stacking energy: -174.850 Base-Backbone interact. energy: 0.312 local terms energy: -213.155064 where: bonds (distance) C4'-P energy: -42.394 bonds (distance) P-C4' energy: -47.842 flat angles C4'-P-C4' energy: -42.993 flat angles P-C4'-P energy: -26.556 tors. eta vs tors. theta energy: -53.370 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: 9, replica: 5 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -600.178195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.178195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.390553 (E_RNA) where: Base-Base interactions energy: -394.724 where: short stacking energy: -164.765 Base-Backbone interact. energy: 2.574 local terms energy: -210.241075 where: bonds (distance) C4'-P energy: -42.857 bonds (distance) P-C4' energy: -39.926 flat angles C4'-P-C4' energy: -42.159 flat angles P-C4'-P energy: -31.808 tors. eta vs tors. theta energy: -53.491 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: 10, replica: 2 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -576.640032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.640032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.721781 (E_RNA) where: Base-Base interactions energy: -395.629 where: short stacking energy: -166.803 Base-Backbone interact. energy: -0.304 local terms energy: -182.789677 where: bonds (distance) C4'-P energy: -34.148 bonds (distance) P-C4' energy: -32.453 flat angles C4'-P-C4' energy: -42.124 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -52.933 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: 1, replica: 3 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -828.876809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.876809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.496251 (E_RNA) where: Base-Base interactions energy: -565.414 where: short stacking energy: -229.370 Base-Backbone interact. energy: -0.051 local terms energy: -264.030920 where: bonds (distance) C4'-P energy: -52.313 bonds (distance) P-C4' energy: -49.400 flat angles C4'-P-C4' energy: -48.075 flat angles P-C4'-P energy: -38.005 tors. eta vs tors. theta energy: -76.237 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: 204 Temperature: 0.950000 Total energy: -805.496185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.496185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.966872 (E_RNA) where: Base-Base interactions energy: -553.036 where: short stacking energy: -235.980 Base-Backbone interact. energy: -0.227 local terms energy: -252.703957 where: bonds (distance) C4'-P energy: -44.758 bonds (distance) P-C4' energy: -45.850 flat angles C4'-P-C4' energy: -52.246 flat angles P-C4'-P energy: -35.822 tors. eta vs tors. theta energy: -74.028 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -777.162371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.162371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.606434 (E_RNA) where: Base-Base interactions energy: -529.697 where: short stacking energy: -232.115 Base-Backbone interact. energy: -0.840 local terms energy: -247.069618 where: bonds (distance) C4'-P energy: -45.068 bonds (distance) P-C4' energy: -46.457 flat angles C4'-P-C4' energy: -49.849 flat angles P-C4'-P energy: -33.766 tors. eta vs tors. theta energy: -71.930 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -700.275194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.275194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.888912 (E_RNA) where: Base-Base interactions energy: -467.898 where: short stacking energy: -217.768 Base-Backbone interact. energy: 0.689 local terms energy: -234.679605 where: bonds (distance) C4'-P energy: -37.534 bonds (distance) P-C4' energy: -47.021 flat angles C4'-P-C4' energy: -51.277 flat angles P-C4'-P energy: -33.117 tors. eta vs tors. theta energy: -65.730 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: 5, replica: 1 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -745.511542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.511542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.283176 (E_RNA) where: Base-Base interactions energy: -510.188 where: short stacking energy: -207.498 Base-Backbone interact. energy: -0.628 local terms energy: -235.467305 where: bonds (distance) C4'-P energy: -43.392 bonds (distance) P-C4' energy: -40.859 flat angles C4'-P-C4' energy: -52.765 flat angles P-C4'-P energy: -34.116 tors. eta vs tors. theta energy: -64.337 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: 6, replica: 9 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -646.158570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.158570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.802142 (E_RNA) where: Base-Base interactions energy: -437.521 where: short stacking energy: -200.519 Base-Backbone interact. energy: -0.149 local terms energy: -210.131658 where: bonds (distance) C4'-P energy: -41.710 bonds (distance) P-C4' energy: -41.647 flat angles C4'-P-C4' energy: -45.714 flat angles P-C4'-P energy: -16.198 tors. eta vs tors. theta energy: -64.862 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: 7, replica: 7 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -649.936748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.936748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.086248 (E_RNA) where: Base-Base interactions energy: -437.701 where: short stacking energy: -204.310 Base-Backbone interact. energy: -0.875 local terms energy: -212.509466 where: bonds (distance) C4'-P energy: -33.641 bonds (distance) P-C4' energy: -39.082 flat angles C4'-P-C4' energy: -52.236 flat angles P-C4'-P energy: -26.012 tors. eta vs tors. theta energy: -61.538 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -607.793811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.793811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.591380 (E_RNA) where: Base-Base interactions energy: -395.721 where: short stacking energy: -166.001 Base-Backbone interact. energy: -1.577 local terms energy: -211.293212 where: bonds (distance) C4'-P energy: -40.371 bonds (distance) P-C4' energy: -42.958 flat angles C4'-P-C4' energy: -44.410 flat angles P-C4'-P energy: -37.582 tors. eta vs tors. theta energy: -45.972 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: 9, replica: 2 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -592.660560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.660560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.250643 (E_RNA) where: Base-Base interactions energy: -401.230 where: short stacking energy: -176.847 Base-Backbone interact. energy: -0.091 local terms energy: -193.930367 where: bonds (distance) C4'-P energy: -43.629 bonds (distance) P-C4' energy: -40.569 flat angles C4'-P-C4' energy: -38.445 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -48.785 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: 5 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -582.266341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.266341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.091913 (E_RNA) where: Base-Base interactions energy: -405.671 where: short stacking energy: -166.377 Base-Backbone interact. energy: -0.055 local terms energy: -177.365357 where: bonds (distance) C4'-P energy: -35.256 bonds (distance) P-C4' energy: -35.507 flat angles C4'-P-C4' energy: -45.232 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -41.906 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: 1, replica: 3 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -824.627394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.627394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.930562 (E_RNA) where: Base-Base interactions energy: -569.946 where: short stacking energy: -250.845 Base-Backbone interact. energy: 0.721 local terms energy: -256.706153 where: bonds (distance) C4'-P energy: -44.001 bonds (distance) P-C4' energy: -49.984 flat angles C4'-P-C4' energy: -48.084 flat angles P-C4'-P energy: -40.149 tors. eta vs tors. theta energy: -74.488 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: 2, replica: 4 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -822.002924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.002924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.254003 (E_RNA) where: Base-Base interactions energy: -567.932 where: short stacking energy: -236.416 Base-Backbone interact. energy: -2.885 local terms energy: -252.437487 where: bonds (distance) C4'-P energy: -45.067 bonds (distance) P-C4' energy: -43.903 flat angles C4'-P-C4' energy: -53.666 flat angles P-C4'-P energy: -33.757 tors. eta vs tors. theta energy: -76.045 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: 3, replica: 8 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -788.270535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.270535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.271552 (E_RNA) where: Base-Base interactions energy: -544.751 where: short stacking energy: -231.875 Base-Backbone interact. energy: -0.916 local terms energy: -243.604876 where: bonds (distance) C4'-P energy: -38.746 bonds (distance) P-C4' energy: -46.593 flat angles C4'-P-C4' energy: -51.815 flat angles P-C4'-P energy: -35.527 tors. eta vs tors. theta energy: -70.924 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: 4, replica: 1 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -758.680474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.680474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.696509 (E_RNA) where: Base-Base interactions energy: -518.215 where: short stacking energy: -221.705 Base-Backbone interact. energy: -0.061 local terms energy: -241.420427 where: bonds (distance) C4'-P energy: -38.244 bonds (distance) P-C4' energy: -46.851 flat angles C4'-P-C4' energy: -48.404 flat angles P-C4'-P energy: -39.341 tors. eta vs tors. theta energy: -68.581 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: 6 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -669.315128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.315128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.919347 (E_RNA) where: Base-Base interactions energy: -434.772 where: short stacking energy: -180.045 Base-Backbone interact. energy: -0.308 local terms energy: -235.839203 where: bonds (distance) C4'-P energy: -44.071 bonds (distance) P-C4' energy: -46.628 flat angles C4'-P-C4' energy: -52.582 flat angles P-C4'-P energy: -36.892 tors. eta vs tors. theta energy: -55.666 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: 6, replica: 7 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -672.079618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.079618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.979710 (E_RNA) where: Base-Base interactions energy: -456.651 where: short stacking energy: -204.882 Base-Backbone interact. energy: -0.289 local terms energy: -216.039946 where: bonds (distance) C4'-P energy: -40.328 bonds (distance) P-C4' energy: -45.362 flat angles C4'-P-C4' energy: -41.075 flat angles P-C4'-P energy: -27.972 tors. eta vs tors. theta energy: -61.303 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: 7, replica: 9 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -627.841204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.841204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.687616 (E_RNA) where: Base-Base interactions energy: -417.842 where: short stacking energy: -182.461 Base-Backbone interact. energy: -2.706 local terms energy: -209.139750 where: bonds (distance) C4'-P energy: -45.986 bonds (distance) P-C4' energy: -41.873 flat angles C4'-P-C4' energy: -46.846 flat angles P-C4'-P energy: -31.174 tors. eta vs tors. theta energy: -43.261 Dist. restrs. and SS energy: 1.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -624.250969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.250969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.464103 (E_RNA) where: Base-Base interactions energy: -416.890 where: short stacking energy: -184.330 Base-Backbone interact. energy: -1.030 local terms energy: -208.544064 where: bonds (distance) C4'-P energy: -34.685 bonds (distance) P-C4' energy: -41.257 flat angles C4'-P-C4' energy: -44.781 flat angles P-C4'-P energy: -30.554 tors. eta vs tors. theta energy: -57.267 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: 9, replica: 2 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -589.780319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.780319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.432914 (E_RNA) where: Base-Base interactions energy: -412.665 where: short stacking energy: -179.016 Base-Backbone interact. energy: -1.249 local terms energy: -176.519150 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -45.331 flat angles C4'-P-C4' energy: -35.579 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -47.136 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -585.021287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.021287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.909968 (E_RNA) where: Base-Base interactions energy: -376.777 where: short stacking energy: -149.325 Base-Backbone interact. energy: 1.989 local terms energy: -211.122237 where: bonds (distance) C4'-P energy: -43.882 bonds (distance) P-C4' energy: -41.733 flat angles C4'-P-C4' energy: -44.514 flat angles P-C4'-P energy: -32.998 tors. eta vs tors. theta energy: -47.995 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -828.819208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.819208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.837727 (E_RNA) where: Base-Base interactions energy: -570.630 where: short stacking energy: -246.729 Base-Backbone interact. energy: -0.408 local terms energy: -259.799607 where: bonds (distance) C4'-P energy: -42.632 bonds (distance) P-C4' energy: -53.461 flat angles C4'-P-C4' energy: -57.190 flat angles P-C4'-P energy: -32.518 tors. eta vs tors. theta energy: -73.999 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: 2, replica: 3 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -815.023356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.023356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.243109 (E_RNA) where: Base-Base interactions energy: -559.247 where: short stacking energy: -228.779 Base-Backbone interact. energy: -0.260 local terms energy: -255.736102 where: bonds (distance) C4'-P energy: -48.054 bonds (distance) P-C4' energy: -45.788 flat angles C4'-P-C4' energy: -45.780 flat angles P-C4'-P energy: -40.747 tors. eta vs tors. theta energy: -75.367 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -800.337702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.337702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.966163 (E_RNA) where: Base-Base interactions energy: -556.810 where: short stacking energy: -232.683 Base-Backbone interact. energy: -0.813 local terms energy: -243.343424 where: bonds (distance) C4'-P energy: -42.346 bonds (distance) P-C4' energy: -46.395 flat angles C4'-P-C4' energy: -53.491 flat angles P-C4'-P energy: -32.390 tors. eta vs tors. theta energy: -68.722 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -768.427865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.427865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.808785 (E_RNA) where: Base-Base interactions energy: -530.654 where: short stacking energy: -227.406 Base-Backbone interact. energy: -1.724 local terms energy: -236.430480 where: bonds (distance) C4'-P energy: -40.064 bonds (distance) P-C4' energy: -42.249 flat angles C4'-P-C4' energy: -47.869 flat angles P-C4'-P energy: -33.573 tors. eta vs tors. theta energy: -72.676 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -682.245117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.245117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.688958 (E_RNA) where: Base-Base interactions energy: -459.009 where: short stacking energy: -202.374 Base-Backbone interact. energy: 0.727 local terms energy: -224.406739 where: bonds (distance) C4'-P energy: -42.124 bonds (distance) P-C4' energy: -34.315 flat angles C4'-P-C4' energy: -53.613 flat angles P-C4'-P energy: -31.513 tors. eta vs tors. theta energy: -62.842 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -656.347991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.347991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.042870 (E_RNA) where: Base-Base interactions energy: -437.468 where: short stacking energy: -192.468 Base-Backbone interact. energy: -0.239 local terms energy: -221.335966 where: bonds (distance) C4'-P energy: -46.767 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -46.395 flat angles P-C4'-P energy: -38.945 tors. eta vs tors. theta energy: -62.193 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: 7, replica: 9 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -626.654153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.654153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.171175 (E_RNA) where: Base-Base interactions energy: -419.804 where: short stacking energy: -195.974 Base-Backbone interact. energy: -0.382 local terms energy: -206.985414 where: bonds (distance) C4'-P energy: -37.584 bonds (distance) P-C4' energy: -38.149 flat angles C4'-P-C4' energy: -46.069 flat angles P-C4'-P energy: -26.475 tors. eta vs tors. theta energy: -58.708 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: 8, replica: 10 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -622.688269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.688269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.347787 (E_RNA) where: Base-Base interactions energy: -417.842 where: short stacking energy: -181.500 Base-Backbone interact. energy: 0.350 local terms energy: -206.854871 where: bonds (distance) C4'-P energy: -37.069 bonds (distance) P-C4' energy: -42.210 flat angles C4'-P-C4' energy: -43.555 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -58.045 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: 9, replica: 5 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -603.584778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.584778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.167191 (E_RNA) where: Base-Base interactions energy: -401.119 where: short stacking energy: -180.765 Base-Backbone interact. energy: -0.112 local terms energy: -203.936379 where: bonds (distance) C4'-P energy: -41.991 bonds (distance) P-C4' energy: -43.358 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -62.632 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: 10, replica: 2 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -569.816489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.816489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.551745 (E_RNA) where: Base-Base interactions energy: -397.092 where: short stacking energy: -168.496 Base-Backbone interact. energy: -0.079 local terms energy: -174.380808 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -33.601 flat angles C4'-P-C4' energy: -44.047 flat angles P-C4'-P energy: -27.942 tors. eta vs tors. theta energy: -46.421 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: 4 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -819.527595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.527595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.934775 (E_RNA) where: Base-Base interactions energy: -582.051 where: short stacking energy: -248.787 Base-Backbone interact. energy: -1.143 local terms energy: -237.741206 where: bonds (distance) C4'-P energy: -36.798 bonds (distance) P-C4' energy: -49.644 flat angles C4'-P-C4' energy: -43.594 flat angles P-C4'-P energy: -31.741 tors. eta vs tors. theta energy: -75.964 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: 3 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -822.292422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.292422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.118241 (E_RNA) where: Base-Base interactions energy: -572.540 where: short stacking energy: -236.560 Base-Backbone interact. energy: -0.510 local terms energy: -250.068044 where: bonds (distance) C4'-P energy: -53.253 bonds (distance) P-C4' energy: -36.703 flat angles C4'-P-C4' energy: -52.464 flat angles P-C4'-P energy: -38.460 tors. eta vs tors. theta energy: -69.188 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: 3, replica: 8 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -778.173683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.173683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.482089 (E_RNA) where: Base-Base interactions energy: -520.482 where: short stacking energy: -212.442 Base-Backbone interact. energy: -1.343 local terms energy: -257.656762 where: bonds (distance) C4'-P energy: -47.366 bonds (distance) P-C4' energy: -57.269 flat angles C4'-P-C4' energy: -44.689 flat angles P-C4'-P energy: -34.934 tors. eta vs tors. theta energy: -73.399 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -694.476788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.476788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.308794 (E_RNA) where: Base-Base interactions energy: -469.741 where: short stacking energy: -225.898 Base-Backbone interact. energy: -0.733 local terms energy: -225.834762 where: bonds (distance) C4'-P energy: -43.177 bonds (distance) P-C4' energy: -42.522 flat angles C4'-P-C4' energy: -42.493 flat angles P-C4'-P energy: -33.457 tors. eta vs tors. theta energy: -64.186 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: 1 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -747.401748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.401748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.245669 (E_RNA) where: Base-Base interactions energy: -525.662 where: short stacking energy: -209.208 Base-Backbone interact. energy: -0.368 local terms energy: -223.215259 where: bonds (distance) C4'-P energy: -45.173 bonds (distance) P-C4' energy: -36.840 flat angles C4'-P-C4' energy: -45.778 flat angles P-C4'-P energy: -32.345 tors. eta vs tors. theta energy: -63.080 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: 6, replica: 6 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -681.283333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.283333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.650081 (E_RNA) where: Base-Base interactions energy: -454.783 where: short stacking energy: -204.684 Base-Backbone interact. energy: 0.443 local terms energy: -227.311047 where: bonds (distance) C4'-P energy: -34.406 bonds (distance) P-C4' energy: -48.132 flat angles C4'-P-C4' energy: -47.214 flat angles P-C4'-P energy: -36.987 tors. eta vs tors. theta energy: -60.571 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -646.569556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.569556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.552877 (E_RNA) where: Base-Base interactions energy: -430.593 where: short stacking energy: -196.174 Base-Backbone interact. energy: -0.431 local terms energy: -217.528461 where: bonds (distance) C4'-P energy: -32.413 bonds (distance) P-C4' energy: -41.403 flat angles C4'-P-C4' energy: -49.415 flat angles P-C4'-P energy: -33.987 tors. eta vs tors. theta energy: -60.310 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: 8, replica: 10 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -602.690665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.690665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.772368 (E_RNA) where: Base-Base interactions energy: -393.791 where: short stacking energy: -165.823 Base-Backbone interact. energy: -0.538 local terms energy: -210.443497 where: bonds (distance) C4'-P energy: -41.224 bonds (distance) P-C4' energy: -36.679 flat angles C4'-P-C4' energy: -41.971 flat angles P-C4'-P energy: -37.016 tors. eta vs tors. theta energy: -53.553 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: 9, replica: 5 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -606.232047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.232047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.039684 (E_RNA) where: Base-Base interactions energy: -407.292 where: short stacking energy: -171.025 Base-Backbone interact. energy: -0.352 local terms energy: -201.395828 where: bonds (distance) C4'-P energy: -36.046 bonds (distance) P-C4' energy: -32.772 flat angles C4'-P-C4' energy: -48.544 flat angles P-C4'-P energy: -30.980 tors. eta vs tors. theta energy: -53.054 Dist. restrs. and SS energy: 2.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -572.987083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.987083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.323855 (E_RNA) where: Base-Base interactions energy: -390.214 where: short stacking energy: -160.923 Base-Backbone interact. energy: 0.151 local terms energy: -184.260334 where: bonds (distance) C4'-P energy: -34.556 bonds (distance) P-C4' energy: -40.998 flat angles C4'-P-C4' energy: -41.015 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -49.568 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: 1, replica: 4 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -822.516319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.516319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.231733 (E_RNA) where: Base-Base interactions energy: -561.298 where: short stacking energy: -236.375 Base-Backbone interact. energy: -0.909 local terms energy: -262.025213 where: bonds (distance) C4'-P energy: -52.367 bonds (distance) P-C4' energy: -40.109 flat angles C4'-P-C4' energy: -53.198 flat angles P-C4'-P energy: -40.954 tors. eta vs tors. theta energy: -75.398 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: 208 Temperature: 0.950000 Total energy: -816.302488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.302488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.768292 (E_RNA) where: Base-Base interactions energy: -559.243 where: short stacking energy: -236.064 Base-Backbone interact. energy: -1.798 local terms energy: -257.726746 where: bonds (distance) C4'-P energy: -44.428 bonds (distance) P-C4' energy: -48.837 flat angles C4'-P-C4' energy: -52.758 flat angles P-C4'-P energy: -45.045 tors. eta vs tors. theta energy: -66.658 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: 3, replica: 8 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -786.916201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.916201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.732455 (E_RNA) where: Base-Base interactions energy: -533.541 where: short stacking energy: -216.758 Base-Backbone interact. energy: -0.986 local terms energy: -253.205719 where: bonds (distance) C4'-P energy: -44.713 bonds (distance) P-C4' energy: -48.576 flat angles C4'-P-C4' energy: -55.273 flat angles P-C4'-P energy: -26.368 tors. eta vs tors. theta energy: -78.276 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: 4, replica: 7 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -699.764253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.764253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.429147 (E_RNA) where: Base-Base interactions energy: -468.940 where: short stacking energy: -203.194 Base-Backbone interact. energy: -1.414 local terms energy: -231.075829 where: bonds (distance) C4'-P energy: -42.737 bonds (distance) P-C4' energy: -39.682 flat angles C4'-P-C4' energy: -50.207 flat angles P-C4'-P energy: -34.073 tors. eta vs tors. theta energy: -64.377 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: 5, replica: 1 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -737.705233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.705233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.637014 (E_RNA) where: Base-Base interactions energy: -510.190 where: short stacking energy: -208.760 Base-Backbone interact. energy: -2.192 local terms energy: -227.254665 where: bonds (distance) C4'-P energy: -37.325 bonds (distance) P-C4' energy: -41.654 flat angles C4'-P-C4' energy: -50.210 flat angles P-C4'-P energy: -31.011 tors. eta vs tors. theta energy: -67.055 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: 6, replica: 6 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -661.871198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.871198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.915296 (E_RNA) where: Base-Base interactions energy: -447.646 where: short stacking energy: -186.690 Base-Backbone interact. energy: -1.349 local terms energy: -213.920682 where: bonds (distance) C4'-P energy: -42.276 bonds (distance) P-C4' energy: -46.940 flat angles C4'-P-C4' energy: -50.637 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -49.090 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: 7, replica: 10 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -639.469392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.469392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.469100 (E_RNA) where: Base-Base interactions energy: -433.881 where: short stacking energy: -204.330 Base-Backbone interact. energy: -0.280 local terms energy: -206.308166 where: bonds (distance) C4'-P energy: -36.888 bonds (distance) P-C4' energy: -39.542 flat angles C4'-P-C4' energy: -52.299 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -56.188 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: 208 Temperature: 1.250000 Total energy: -615.074874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.074874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.493184 (E_RNA) where: Base-Base interactions energy: -412.950 where: short stacking energy: -178.116 Base-Backbone interact. energy: -0.973 local terms energy: -202.570061 where: bonds (distance) C4'-P energy: -40.149 bonds (distance) P-C4' energy: -35.473 flat angles C4'-P-C4' energy: -55.771 flat angles P-C4'-P energy: -26.770 tors. eta vs tors. theta energy: -44.408 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -613.670155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.670155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.118229 (E_RNA) where: Base-Base interactions energy: -403.212 where: short stacking energy: -175.821 Base-Backbone interact. energy: 0.228 local terms energy: -212.134747 where: bonds (distance) C4'-P energy: -43.415 bonds (distance) P-C4' energy: -37.370 flat angles C4'-P-C4' energy: -49.752 flat angles P-C4'-P energy: -29.370 tors. eta vs tors. theta energy: -52.228 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: 10, replica: 2 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -591.656350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.656350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.205929 (E_RNA) where: Base-Base interactions energy: -401.043 where: short stacking energy: -174.810 Base-Backbone interact. energy: 0.580 local terms energy: -192.742550 where: bonds (distance) C4'-P energy: -34.004 bonds (distance) P-C4' energy: -45.843 flat angles C4'-P-C4' energy: -39.510 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -48.316 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: 4 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -818.199738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.199738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.758702 (E_RNA) where: Base-Base interactions energy: -564.406 where: short stacking energy: -237.308 Base-Backbone interact. energy: -1.505 local terms energy: -254.848035 where: bonds (distance) C4'-P energy: -46.030 bonds (distance) P-C4' energy: -51.932 flat angles C4'-P-C4' energy: -46.125 flat angles P-C4'-P energy: -34.210 tors. eta vs tors. theta energy: -76.551 Dist. restrs. and SS energy: 2.559 (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: 8 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -787.217036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.217036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.649466 (E_RNA) where: Base-Base interactions energy: -548.301 where: short stacking energy: -236.279 Base-Backbone interact. energy: 2.542 local terms energy: -241.889711 where: bonds (distance) C4'-P energy: -41.374 bonds (distance) P-C4' energy: -52.743 flat angles C4'-P-C4' energy: -50.577 flat angles P-C4'-P energy: -29.714 tors. eta vs tors. theta energy: -67.482 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -801.074723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.074723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.683827 (E_RNA) where: Base-Base interactions energy: -544.290 where: short stacking energy: -222.539 Base-Backbone interact. energy: -1.762 local terms energy: -255.631907 where: bonds (distance) C4'-P energy: -45.537 bonds (distance) P-C4' energy: -50.709 flat angles C4'-P-C4' energy: -49.755 flat angles P-C4'-P energy: -34.567 tors. eta vs tors. theta energy: -75.064 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: 1 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -722.883975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.883975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.024271 (E_RNA) where: Base-Base interactions energy: -492.150 where: short stacking energy: -200.859 Base-Backbone interact. energy: -0.357 local terms energy: -231.517361 where: bonds (distance) C4'-P energy: -40.147 bonds (distance) P-C4' energy: -47.161 flat angles C4'-P-C4' energy: -50.831 flat angles P-C4'-P energy: -33.272 tors. eta vs tors. theta energy: -60.107 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: 5, replica: 7 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -670.624247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.624247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.825982 (E_RNA) where: Base-Base interactions energy: -451.965 where: short stacking energy: -199.726 Base-Backbone interact. energy: 1.026 local terms energy: -220.886946 where: bonds (distance) C4'-P energy: -40.194 bonds (distance) P-C4' energy: -43.820 flat angles C4'-P-C4' energy: -50.293 flat angles P-C4'-P energy: -29.324 tors. eta vs tors. theta energy: -57.256 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: 6, replica: 10 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -631.213243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.213243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.226443 (E_RNA) where: Base-Base interactions energy: -426.353 where: short stacking energy: -172.525 Base-Backbone interact. energy: 0.151 local terms energy: -207.024408 where: bonds (distance) C4'-P energy: -42.162 bonds (distance) P-C4' energy: -41.879 flat angles C4'-P-C4' energy: -44.137 flat angles P-C4'-P energy: -32.407 tors. eta vs tors. theta energy: -46.440 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: 6 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -643.146175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.146175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.425430 (E_RNA) where: Base-Base interactions energy: -425.815 where: short stacking energy: -188.390 Base-Backbone interact. energy: -0.118 local terms energy: -218.491697 where: bonds (distance) C4'-P energy: -41.864 bonds (distance) P-C4' energy: -37.135 flat angles C4'-P-C4' energy: -52.609 flat angles P-C4'-P energy: -29.486 tors. eta vs tors. theta energy: -57.397 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: 8, replica: 9 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -614.733305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.733305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.231392 (E_RNA) where: Base-Base interactions energy: -401.970 where: short stacking energy: -167.973 Base-Backbone interact. energy: -1.294 local terms energy: -212.968002 where: bonds (distance) C4'-P energy: -37.015 bonds (distance) P-C4' energy: -44.674 flat angles C4'-P-C4' energy: -44.005 flat angles P-C4'-P energy: -35.593 tors. eta vs tors. theta energy: -51.680 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: 5 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -613.893228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.893228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.066889 (E_RNA) where: Base-Base interactions energy: -408.229 where: short stacking energy: -173.127 Base-Backbone interact. energy: 0.938 local terms energy: -207.775579 where: bonds (distance) C4'-P energy: -37.931 bonds (distance) P-C4' energy: -46.717 flat angles C4'-P-C4' energy: -36.942 flat angles P-C4'-P energy: -32.049 tors. eta vs tors. theta energy: -54.137 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: 10, replica: 2 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -581.863606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.863606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.806320 (E_RNA) where: Base-Base interactions energy: -389.739 where: short stacking energy: -166.979 Base-Backbone interact. energy: -1.720 local terms energy: -193.346938 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -42.166 flat angles C4'-P-C4' energy: -41.250 flat angles P-C4'-P energy: -34.843 tors. eta vs tors. theta energy: -48.522 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: 4 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -823.515342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.515342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.054316 (E_RNA) where: Base-Base interactions energy: -551.018 where: short stacking energy: -233.609 Base-Backbone interact. energy: -1.761 local terms energy: -272.275057 where: bonds (distance) C4'-P energy: -45.717 bonds (distance) P-C4' energy: -51.419 flat angles C4'-P-C4' energy: -56.410 flat angles P-C4'-P energy: -41.809 tors. eta vs tors. theta energy: -76.920 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: 2, replica: 8 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -785.021390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.021390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.164643 (E_RNA) where: Base-Base interactions energy: -528.667 where: short stacking energy: -226.900 Base-Backbone interact. energy: -0.211 local terms energy: -258.287467 where: bonds (distance) C4'-P energy: -43.659 bonds (distance) P-C4' energy: -48.364 flat angles C4'-P-C4' energy: -56.598 flat angles P-C4'-P energy: -37.474 tors. eta vs tors. theta energy: -72.192 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: 210 Temperature: 1.000000 Total energy: -806.300976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.300976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.111501 (E_RNA) where: Base-Base interactions energy: -558.920 where: short stacking energy: -230.813 Base-Backbone interact. energy: 2.460 local terms energy: -250.651307 where: bonds (distance) C4'-P energy: -47.454 bonds (distance) P-C4' energy: -39.278 flat angles C4'-P-C4' energy: -54.353 flat angles P-C4'-P energy: -34.097 tors. eta vs tors. theta energy: -75.470 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: 4, replica: 1 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -745.095299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.095299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.728095 (E_RNA) where: Base-Base interactions energy: -519.435 where: short stacking energy: -207.821 Base-Backbone interact. energy: -1.180 local terms energy: -226.113293 where: bonds (distance) C4'-P energy: -38.391 bonds (distance) P-C4' energy: -37.874 flat angles C4'-P-C4' energy: -54.778 flat angles P-C4'-P energy: -36.330 tors. eta vs tors. theta energy: -58.740 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: 5, replica: 7 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -673.480563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.480563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.080716 (E_RNA) where: Base-Base interactions energy: -439.535 where: short stacking energy: -191.227 Base-Backbone interact. energy: 0.025 local terms energy: -235.570633 where: bonds (distance) C4'-P energy: -53.082 bonds (distance) P-C4' energy: -37.621 flat angles C4'-P-C4' energy: -46.283 flat angles P-C4'-P energy: -37.841 tors. eta vs tors. theta energy: -60.743 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: 6, replica: 10 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -642.091690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.091690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.685201 (E_RNA) where: Base-Base interactions energy: -428.052 where: short stacking energy: -202.842 Base-Backbone interact. energy: -0.377 local terms energy: -216.256521 where: bonds (distance) C4'-P energy: -38.365 bonds (distance) P-C4' energy: -48.454 flat angles C4'-P-C4' energy: -45.647 flat angles P-C4'-P energy: -29.712 tors. eta vs tors. theta energy: -54.080 Dist. restrs. and SS energy: 2.594 (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: 210 Temperature: 1.200000 Total energy: -640.355058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.355058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.169174 (E_RNA) where: Base-Base interactions energy: -434.967 where: short stacking energy: -201.041 Base-Backbone interact. energy: -1.713 local terms energy: -204.488373 where: bonds (distance) C4'-P energy: -34.739 bonds (distance) P-C4' energy: -35.308 flat angles C4'-P-C4' energy: -49.773 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -63.979 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -608.772650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.772650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.216817 (E_RNA) where: Base-Base interactions energy: -415.969 where: short stacking energy: -179.691 Base-Backbone interact. energy: 0.904 local terms energy: -196.151692 where: bonds (distance) C4'-P energy: -41.293 bonds (distance) P-C4' energy: -54.436 flat angles C4'-P-C4' energy: -36.693 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -44.205 Dist. restrs. and SS energy: 2.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -601.054751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.054751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.940598 (E_RNA) where: Base-Base interactions energy: -409.240 where: short stacking energy: -166.932 Base-Backbone interact. energy: -1.152 local terms energy: -193.548713 where: bonds (distance) C4'-P energy: -43.497 bonds (distance) P-C4' energy: -48.193 flat angles C4'-P-C4' energy: -37.307 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -45.975 Dist. restrs. and SS energy: 2.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -583.644943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.644943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.918146 (E_RNA) where: Base-Base interactions energy: -396.703 where: short stacking energy: -158.060 Base-Backbone interact. energy: 2.243 local terms energy: -190.458302 where: bonds (distance) C4'-P energy: -37.505 bonds (distance) P-C4' energy: -45.120 flat angles C4'-P-C4' energy: -37.413 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -48.564 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: 1, replica: 4 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -812.581451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.581451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.371807 (E_RNA) where: Base-Base interactions energy: -557.554 where: short stacking energy: -243.797 Base-Backbone interact. energy: -1.355 local terms energy: -254.462840 where: bonds (distance) C4'-P energy: -47.249 bonds (distance) P-C4' energy: -44.085 flat angles C4'-P-C4' energy: -54.195 flat angles P-C4'-P energy: -32.182 tors. eta vs tors. theta energy: -76.751 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: 2, replica: 3 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -820.983657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.983657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.014801 (E_RNA) where: Base-Base interactions energy: -568.507 where: short stacking energy: -246.716 Base-Backbone interact. energy: -0.756 local terms energy: -252.751799 where: bonds (distance) C4'-P energy: -46.353 bonds (distance) P-C4' energy: -40.262 flat angles C4'-P-C4' energy: -52.081 flat angles P-C4'-P energy: -38.352 tors. eta vs tors. theta energy: -75.704 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: 3, replica: 8 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -790.082302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.082302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.842063 (E_RNA) where: Base-Base interactions energy: -535.823 where: short stacking energy: -221.532 Base-Backbone interact. energy: -1.327 local terms energy: -253.691554 where: bonds (distance) C4'-P energy: -46.427 bonds (distance) P-C4' energy: -43.108 flat angles C4'-P-C4' energy: -58.503 flat angles P-C4'-P energy: -34.253 tors. eta vs tors. theta energy: -71.401 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: 4, replica: 1 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -733.793849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.793849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.559709 (E_RNA) where: Base-Base interactions energy: -494.663 where: short stacking energy: -195.441 Base-Backbone interact. energy: -0.618 local terms energy: -239.279571 where: bonds (distance) C4'-P energy: -42.101 bonds (distance) P-C4' energy: -49.017 flat angles C4'-P-C4' energy: -50.101 flat angles P-C4'-P energy: -32.563 tors. eta vs tors. theta energy: -65.498 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: 7 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -666.150123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.150123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.739387 (E_RNA) where: Base-Base interactions energy: -450.525 where: short stacking energy: -189.924 Base-Backbone interact. energy: -1.696 local terms energy: -215.519016 where: bonds (distance) C4'-P energy: -47.001 bonds (distance) P-C4' energy: -46.286 flat angles C4'-P-C4' energy: -47.277 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -49.948 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: 6, replica: 6 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -623.619760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.619760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.802131 (E_RNA) where: Base-Base interactions energy: -424.928 where: short stacking energy: -172.577 Base-Backbone interact. energy: -0.663 local terms energy: -200.210529 where: bonds (distance) C4'-P energy: -34.377 bonds (distance) P-C4' energy: -38.792 flat angles C4'-P-C4' energy: -52.133 flat angles P-C4'-P energy: -26.807 tors. eta vs tors. theta energy: -48.101 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: 7, replica: 10 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -634.165257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.165257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.441685 (E_RNA) where: Base-Base interactions energy: -409.715 where: short stacking energy: -164.980 Base-Backbone interact. energy: -0.099 local terms energy: -225.628357 where: bonds (distance) C4'-P energy: -49.138 bonds (distance) P-C4' energy: -47.891 flat angles C4'-P-C4' energy: -45.548 flat angles P-C4'-P energy: -32.685 tors. eta vs tors. theta energy: -50.367 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: 9 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -595.204289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.204289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.189951 (E_RNA) where: Base-Base interactions energy: -391.063 where: short stacking energy: -173.742 Base-Backbone interact. energy: -0.620 local terms energy: -204.506573 where: bonds (distance) C4'-P energy: -30.785 bonds (distance) P-C4' energy: -46.417 flat angles C4'-P-C4' energy: -45.927 flat angles P-C4'-P energy: -33.243 tors. eta vs tors. theta energy: -48.135 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: 211 Temperature: 1.300000 Total energy: -601.607674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.607674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.902596 (E_RNA) where: Base-Base interactions energy: -409.639 where: short stacking energy: -164.966 Base-Backbone interact. energy: 0.353 local terms energy: -194.616402 where: bonds (distance) C4'-P energy: -35.343 bonds (distance) P-C4' energy: -36.827 flat angles C4'-P-C4' energy: -51.424 flat angles P-C4'-P energy: -25.441 tors. eta vs tors. theta energy: -45.582 Dist. restrs. and SS energy: 2.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -600.515459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.515459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.442296 (E_RNA) where: Base-Base interactions energy: -403.259 where: short stacking energy: -167.585 Base-Backbone interact. energy: -0.951 local terms energy: -199.232390 where: bonds (distance) C4'-P energy: -33.506 bonds (distance) P-C4' energy: -40.668 flat angles C4'-P-C4' energy: -43.488 flat angles P-C4'-P energy: -34.111 tors. eta vs tors. theta energy: -47.459 Dist. restrs. and SS energy: 2.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -833.127347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.127347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.642154 (E_RNA) where: Base-Base interactions energy: -575.032 where: short stacking energy: -246.367 Base-Backbone interact. energy: -0.155 local terms energy: -259.455606 where: bonds (distance) C4'-P energy: -46.838 bonds (distance) P-C4' energy: -46.504 flat angles C4'-P-C4' energy: -49.104 flat angles P-C4'-P energy: -37.963 tors. eta vs tors. theta energy: -79.046 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: 2, replica: 4 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -815.075855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.075855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.325994 (E_RNA) where: Base-Base interactions energy: -553.508 where: short stacking energy: -234.183 Base-Backbone interact. energy: -1.413 local terms energy: -261.404941 where: bonds (distance) C4'-P energy: -47.868 bonds (distance) P-C4' energy: -48.659 flat angles C4'-P-C4' energy: -54.594 flat angles P-C4'-P energy: -33.782 tors. eta vs tors. theta energy: -76.502 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: 3, replica: 8 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -771.809222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.809222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.386408 (E_RNA) where: Base-Base interactions energy: -528.677 where: short stacking energy: -224.250 Base-Backbone interact. energy: -1.668 local terms energy: -243.041071 where: bonds (distance) C4'-P energy: -39.549 bonds (distance) P-C4' energy: -46.464 flat angles C4'-P-C4' energy: -50.147 flat angles P-C4'-P energy: -36.652 tors. eta vs tors. theta energy: -70.229 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: 4, replica: 1 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -769.776585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.776585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.563465 (E_RNA) where: Base-Base interactions energy: -526.090 where: short stacking energy: -221.527 Base-Backbone interact. energy: 1.251 local terms energy: -246.723927 where: bonds (distance) C4'-P energy: -37.921 bonds (distance) P-C4' energy: -47.855 flat angles C4'-P-C4' energy: -55.604 flat angles P-C4'-P energy: -33.489 tors. eta vs tors. theta energy: -71.855 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: 5, replica: 7 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -668.867215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.867215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.687695 (E_RNA) where: Base-Base interactions energy: -445.074 where: short stacking energy: -194.783 Base-Backbone interact. energy: 0.778 local terms energy: -226.392039 where: bonds (distance) C4'-P energy: -39.880 bonds (distance) P-C4' energy: -37.433 flat angles C4'-P-C4' energy: -48.148 flat angles P-C4'-P energy: -35.099 tors. eta vs tors. theta energy: -65.832 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: 6, replica: 6 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -656.782258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.782258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.117780 (E_RNA) where: Base-Base interactions energy: -436.764 where: short stacking energy: -187.541 Base-Backbone interact. energy: -0.683 local terms energy: -220.670062 where: bonds (distance) C4'-P energy: -39.979 bonds (distance) P-C4' energy: -43.341 flat angles C4'-P-C4' energy: -44.540 flat angles P-C4'-P energy: -32.758 tors. eta vs tors. theta energy: -60.052 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: 7, replica: 10 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -649.149628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.149628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.624174 (E_RNA) where: Base-Base interactions energy: -432.502 where: short stacking energy: -182.181 Base-Backbone interact. energy: -0.345 local terms energy: -218.777087 where: bonds (distance) C4'-P energy: -44.337 bonds (distance) P-C4' energy: -36.990 flat angles C4'-P-C4' energy: -43.430 flat angles P-C4'-P energy: -39.794 tors. eta vs tors. theta energy: -54.226 Dist. restrs. and SS energy: 2.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -601.347678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.347678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.951899 (E_RNA) where: Base-Base interactions energy: -397.479 where: short stacking energy: -170.157 Base-Backbone interact. energy: -1.082 local terms energy: -204.390959 where: bonds (distance) C4'-P energy: -41.154 bonds (distance) P-C4' energy: -33.469 flat angles C4'-P-C4' energy: -46.619 flat angles P-C4'-P energy: -29.514 tors. eta vs tors. theta energy: -53.635 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: 9, replica: 5 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -584.326381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.326381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.041946 (E_RNA) where: Base-Base interactions energy: -386.271 where: short stacking energy: -163.864 Base-Backbone interact. energy: 1.967 local terms energy: -200.737932 where: bonds (distance) C4'-P energy: -38.931 bonds (distance) P-C4' energy: -40.381 flat angles C4'-P-C4' energy: -38.124 flat angles P-C4'-P energy: -32.428 tors. eta vs tors. theta energy: -50.874 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: 10, replica: 2 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -571.277269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.277269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.144368 (E_RNA) where: Base-Base interactions energy: -389.628 where: short stacking energy: -160.041 Base-Backbone interact. energy: -1.304 local terms energy: -181.212092 where: bonds (distance) C4'-P energy: -36.508 bonds (distance) P-C4' energy: -40.764 flat angles C4'-P-C4' energy: -39.783 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -42.170 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: 1, replica: 3 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -822.527392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.527392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.394439 (E_RNA) where: Base-Base interactions energy: -563.640 where: short stacking energy: -242.713 Base-Backbone interact. energy: -0.166 local terms energy: -259.588534 where: bonds (distance) C4'-P energy: -52.233 bonds (distance) P-C4' energy: -44.708 flat angles C4'-P-C4' energy: -59.024 flat angles P-C4'-P energy: -30.509 tors. eta vs tors. theta energy: -73.114 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: 2, replica: 8 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -790.158260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.158260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.778478 (E_RNA) where: Base-Base interactions energy: -528.500 where: short stacking energy: -226.652 Base-Backbone interact. energy: 0.474 local terms energy: -262.752423 where: bonds (distance) C4'-P energy: -53.329 bonds (distance) P-C4' energy: -49.389 flat angles C4'-P-C4' energy: -53.132 flat angles P-C4'-P energy: -35.791 tors. eta vs tors. theta energy: -71.112 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: 4 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -795.566621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.566621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.874573 (E_RNA) where: Base-Base interactions energy: -552.402 where: short stacking energy: -234.966 Base-Backbone interact. energy: -0.693 local terms energy: -243.779752 where: bonds (distance) C4'-P energy: -39.853 bonds (distance) P-C4' energy: -48.887 flat angles C4'-P-C4' energy: -50.826 flat angles P-C4'-P energy: -29.492 tors. eta vs tors. theta energy: -74.721 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -757.564932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.564932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.540563 (E_RNA) where: Base-Base interactions energy: -517.678 where: short stacking energy: -214.117 Base-Backbone interact. energy: -0.620 local terms energy: -240.243021 where: bonds (distance) C4'-P energy: -41.381 bonds (distance) P-C4' energy: -42.286 flat angles C4'-P-C4' energy: -46.592 flat angles P-C4'-P energy: -41.982 tors. eta vs tors. theta energy: -68.003 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: 5, replica: 7 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -661.256012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.256012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.183909 (E_RNA) where: Base-Base interactions energy: -444.324 where: short stacking energy: -191.810 Base-Backbone interact. energy: 0.233 local terms energy: -220.093258 where: bonds (distance) C4'-P energy: -46.210 bonds (distance) P-C4' energy: -42.406 flat angles C4'-P-C4' energy: -48.565 flat angles P-C4'-P energy: -29.526 tors. eta vs tors. theta energy: -53.386 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: 6, replica: 6 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -661.174446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.174446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.090784 (E_RNA) where: Base-Base interactions energy: -445.896 where: short stacking energy: -193.914 Base-Backbone interact. energy: -0.040 local terms energy: -216.155251 where: bonds (distance) C4'-P energy: -43.659 bonds (distance) P-C4' energy: -32.967 flat angles C4'-P-C4' energy: -43.572 flat angles P-C4'-P energy: -31.540 tors. eta vs tors. theta energy: -64.417 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: 7, replica: 10 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -639.171957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.171957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.104693 (E_RNA) where: Base-Base interactions energy: -428.284 where: short stacking energy: -185.744 Base-Backbone interact. energy: 0.715 local terms energy: -212.535550 where: bonds (distance) C4'-P energy: -46.639 bonds (distance) P-C4' energy: -48.642 flat angles C4'-P-C4' energy: -48.869 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -48.766 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: 8, replica: 9 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -616.796927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.796927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.713293 (E_RNA) where: Base-Base interactions energy: -412.194 where: short stacking energy: -176.832 Base-Backbone interact. energy: -1.624 local terms energy: -205.894799 where: bonds (distance) C4'-P energy: -40.431 bonds (distance) P-C4' energy: -38.937 flat angles C4'-P-C4' energy: -45.333 flat angles P-C4'-P energy: -27.433 tors. eta vs tors. theta energy: -53.761 Dist. restrs. and SS energy: 2.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -601.490571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.490571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.543362 (E_RNA) where: Base-Base interactions energy: -407.708 where: short stacking energy: -168.622 Base-Backbone interact. energy: 1.410 local terms energy: -196.245768 where: bonds (distance) C4'-P energy: -38.788 bonds (distance) P-C4' energy: -32.876 flat angles C4'-P-C4' energy: -40.152 flat angles P-C4'-P energy: -29.505 tors. eta vs tors. theta energy: -54.925 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: 2 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -576.961725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.961725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.106782 (E_RNA) where: Base-Base interactions energy: -390.140 where: short stacking energy: -178.560 Base-Backbone interact. energy: 2.175 local terms energy: -190.141801 where: bonds (distance) C4'-P energy: -29.695 bonds (distance) P-C4' energy: -42.421 flat angles C4'-P-C4' energy: -40.446 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -54.798 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: 1, replica: 3 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -816.007619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.007619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.771592 (E_RNA) where: Base-Base interactions energy: -564.990 where: short stacking energy: -243.965 Base-Backbone interact. energy: -1.186 local terms energy: -251.595625 where: bonds (distance) C4'-P energy: -44.749 bonds (distance) P-C4' energy: -47.382 flat angles C4'-P-C4' energy: -54.535 flat angles P-C4'-P energy: -32.834 tors. eta vs tors. theta energy: -72.096 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: 2, replica: 8 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -782.882931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.882931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.732158 (E_RNA) where: Base-Base interactions energy: -532.864 where: short stacking energy: -225.769 Base-Backbone interact. energy: -0.058 local terms energy: -250.810416 where: bonds (distance) C4'-P energy: -42.534 bonds (distance) P-C4' energy: -45.925 flat angles C4'-P-C4' energy: -52.190 flat angles P-C4'-P energy: -33.476 tors. eta vs tors. theta energy: -76.685 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: 3, replica: 1 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -777.755388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.755388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.878960 (E_RNA) where: Base-Base interactions energy: -530.890 where: short stacking energy: -231.732 Base-Backbone interact. energy: -0.746 local terms energy: -247.243411 where: bonds (distance) C4'-P energy: -45.302 bonds (distance) P-C4' energy: -50.595 flat angles C4'-P-C4' energy: -51.931 flat angles P-C4'-P energy: -33.312 tors. eta vs tors. theta energy: -66.104 Dist. restrs. and SS energy: 1.124 (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: 4 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -774.843280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.843280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.242848 (E_RNA) where: Base-Base interactions energy: -518.639 where: short stacking energy: -226.822 Base-Backbone interact. energy: 0.434 local terms energy: -259.037754 where: bonds (distance) C4'-P energy: -50.145 bonds (distance) P-C4' energy: -44.496 flat angles C4'-P-C4' energy: -56.090 flat angles P-C4'-P energy: -37.694 tors. eta vs tors. theta energy: -70.614 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: 5, replica: 7 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -662.188100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.188100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.517407 (E_RNA) where: Base-Base interactions energy: -430.885 where: short stacking energy: -191.067 Base-Backbone interact. energy: -1.229 local terms energy: -231.403785 where: bonds (distance) C4'-P energy: -42.767 bonds (distance) P-C4' energy: -49.937 flat angles C4'-P-C4' energy: -47.731 flat angles P-C4'-P energy: -27.936 tors. eta vs tors. theta energy: -63.033 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: 6, replica: 6 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -628.543734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.543734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.599794 (E_RNA) where: Base-Base interactions energy: -412.330 where: short stacking energy: -174.832 Base-Backbone interact. energy: -1.316 local terms energy: -215.953608 where: bonds (distance) C4'-P energy: -41.088 bonds (distance) P-C4' energy: -48.759 flat angles C4'-P-C4' energy: -47.996 flat angles P-C4'-P energy: -28.231 tors. eta vs tors. theta energy: -49.879 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: 7, replica: 10 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -640.134447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.134447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.616020 (E_RNA) where: Base-Base interactions energy: -417.937 where: short stacking energy: -177.731 Base-Backbone interact. energy: -0.900 local terms energy: -223.778836 where: bonds (distance) C4'-P energy: -39.240 bonds (distance) P-C4' energy: -47.282 flat angles C4'-P-C4' energy: -41.329 flat angles P-C4'-P energy: -33.680 tors. eta vs tors. theta energy: -62.247 Dist. restrs. and SS energy: 2.482 (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: 9 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -626.538225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.538225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.839356 (E_RNA) where: Base-Base interactions energy: -421.143 where: short stacking energy: -183.510 Base-Backbone interact. energy: -0.647 local terms energy: -205.048412 where: bonds (distance) C4'-P energy: -41.663 bonds (distance) P-C4' energy: -42.658 flat angles C4'-P-C4' energy: -41.392 flat angles P-C4'-P energy: -27.010 tors. eta vs tors. theta energy: -52.325 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -600.554318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.554318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.223259 (E_RNA) where: Base-Base interactions energy: -412.026 where: short stacking energy: -176.486 Base-Backbone interact. energy: -1.167 local terms energy: -188.030861 where: bonds (distance) C4'-P energy: -32.630 bonds (distance) P-C4' energy: -48.109 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -31.697 tors. eta vs tors. theta energy: -46.644 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -572.389967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.389967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.121763 (E_RNA) where: Base-Base interactions energy: -378.608 where: short stacking energy: -169.508 Base-Backbone interact. energy: -0.589 local terms energy: -193.924335 where: bonds (distance) C4'-P energy: -28.933 bonds (distance) P-C4' energy: -37.260 flat angles C4'-P-C4' energy: -44.970 flat angles P-C4'-P energy: -29.758 tors. eta vs tors. theta energy: -53.003 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: 3 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -829.308833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.308833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.215906 (E_RNA) where: Base-Base interactions energy: -580.358 where: short stacking energy: -248.081 Base-Backbone interact. energy: -0.602 local terms energy: -249.254977 where: bonds (distance) C4'-P energy: -40.056 bonds (distance) P-C4' energy: -43.500 flat angles C4'-P-C4' energy: -49.353 flat angles P-C4'-P energy: -38.155 tors. eta vs tors. theta energy: -78.191 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: 2, replica: 8 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -787.155510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.155510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.494424 (E_RNA) where: Base-Base interactions energy: -545.259 where: short stacking energy: -222.529 Base-Backbone interact. energy: -0.229 local terms energy: -243.006249 where: bonds (distance) C4'-P energy: -41.897 bonds (distance) P-C4' energy: -47.873 flat angles C4'-P-C4' energy: -52.479 flat angles P-C4'-P energy: -34.472 tors. eta vs tors. theta energy: -66.285 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: 215 Temperature: 1.000000 Total energy: -774.364815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.364815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.131006 (E_RNA) where: Base-Base interactions energy: -539.250 where: short stacking energy: -225.178 Base-Backbone interact. energy: -1.599 local terms energy: -234.281773 where: bonds (distance) C4'-P energy: -45.115 bonds (distance) P-C4' energy: -41.092 flat angles C4'-P-C4' energy: -48.552 flat angles P-C4'-P energy: -32.473 tors. eta vs tors. theta energy: -67.049 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: 4 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -758.272449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.272449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.772890 (E_RNA) where: Base-Base interactions energy: -512.190 where: short stacking energy: -207.359 Base-Backbone interact. energy: -0.731 local terms energy: -245.852017 where: bonds (distance) C4'-P energy: -44.631 bonds (distance) P-C4' energy: -48.760 flat angles C4'-P-C4' energy: -48.208 flat angles P-C4'-P energy: -34.528 tors. eta vs tors. theta energy: -69.726 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -665.978181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.978181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.553303 (E_RNA) where: Base-Base interactions energy: -453.063 where: short stacking energy: -189.624 Base-Backbone interact. energy: 0.341 local terms energy: -214.831777 where: bonds (distance) C4'-P energy: -44.067 bonds (distance) P-C4' energy: -47.148 flat angles C4'-P-C4' energy: -41.806 flat angles P-C4'-P energy: -28.468 tors. eta vs tors. theta energy: -53.343 Dist. restrs. and SS energy: 1.575 (S_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: 215 Temperature: 1.150000 Total energy: -645.277676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.277676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.480397 (E_RNA) where: Base-Base interactions energy: -438.120 where: short stacking energy: -196.461 Base-Backbone interact. energy: -0.902 local terms energy: -209.458147 where: bonds (distance) C4'-P energy: -38.019 bonds (distance) P-C4' energy: -41.928 flat angles C4'-P-C4' energy: -43.003 flat angles P-C4'-P energy: -28.226 tors. eta vs tors. theta energy: -58.283 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: 7, replica: 10 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -653.137654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.137654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.792590 (E_RNA) where: Base-Base interactions energy: -434.173 where: short stacking energy: -193.201 Base-Backbone interact. energy: -0.589 local terms energy: -220.030639 where: bonds (distance) C4'-P energy: -42.454 bonds (distance) P-C4' energy: -39.714 flat angles C4'-P-C4' energy: -48.576 flat angles P-C4'-P energy: -27.576 tors. eta vs tors. theta energy: -61.711 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: 215 Temperature: 1.250000 Total energy: -605.663706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.663706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.407580 (E_RNA) where: Base-Base interactions energy: -399.114 where: short stacking energy: -175.204 Base-Backbone interact. energy: -0.784 local terms energy: -207.509609 where: bonds (distance) C4'-P energy: -39.139 bonds (distance) P-C4' energy: -40.184 flat angles C4'-P-C4' energy: -49.514 flat angles P-C4'-P energy: -26.326 tors. eta vs tors. theta energy: -52.347 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: 2 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -600.844160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.844160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.425412 (E_RNA) where: Base-Base interactions energy: -404.844 where: short stacking energy: -158.997 Base-Backbone interact. energy: -0.090 local terms energy: -197.490923 where: bonds (distance) C4'-P energy: -38.017 bonds (distance) P-C4' energy: -39.482 flat angles C4'-P-C4' energy: -46.732 flat angles P-C4'-P energy: -31.326 tors. eta vs tors. theta energy: -41.933 Dist. restrs. and SS energy: 1.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -567.694133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.694133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.421941 (E_RNA) where: Base-Base interactions energy: -381.337 where: short stacking energy: -168.996 Base-Backbone interact. energy: -0.293 local terms energy: -188.792089 where: bonds (distance) C4'-P energy: -36.403 bonds (distance) P-C4' energy: -40.436 flat angles C4'-P-C4' energy: -42.766 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -47.148 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: 3 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -817.860123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.860123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.238691 (E_RNA) where: Base-Base interactions energy: -557.199 where: short stacking energy: -238.977 Base-Backbone interact. energy: -1.120 local terms energy: -259.919959 where: bonds (distance) C4'-P energy: -50.686 bonds (distance) P-C4' energy: -45.901 flat angles C4'-P-C4' energy: -54.697 flat angles P-C4'-P energy: -36.277 tors. eta vs tors. theta energy: -72.359 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: 2, replica: 8 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -799.419011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.419011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.100949 (E_RNA) where: Base-Base interactions energy: -541.274 where: short stacking energy: -223.290 Base-Backbone interact. energy: -0.522 local terms energy: -258.305072 where: bonds (distance) C4'-P energy: -42.028 bonds (distance) P-C4' energy: -51.616 flat angles C4'-P-C4' energy: -56.896 flat angles P-C4'-P energy: -35.533 tors. eta vs tors. theta energy: -72.233 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -787.059284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.059284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.621343 (E_RNA) where: Base-Base interactions energy: -554.490 where: short stacking energy: -221.135 Base-Backbone interact. energy: -0.897 local terms energy: -232.235297 where: bonds (distance) C4'-P energy: -38.407 bonds (distance) P-C4' energy: -46.998 flat angles C4'-P-C4' energy: -50.605 flat angles P-C4'-P energy: -34.760 tors. eta vs tors. theta energy: -61.465 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -756.853856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.853856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.324295 (E_RNA) where: Base-Base interactions energy: -522.039 where: short stacking energy: -224.384 Base-Backbone interact. energy: -1.117 local terms energy: -234.168518 where: bonds (distance) C4'-P energy: -43.554 bonds (distance) P-C4' energy: -35.498 flat angles C4'-P-C4' energy: -53.056 flat angles P-C4'-P energy: -37.114 tors. eta vs tors. theta energy: -64.946 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -672.203627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.203627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.575233 (E_RNA) where: Base-Base interactions energy: -447.969 where: short stacking energy: -203.518 Base-Backbone interact. energy: -0.414 local terms energy: -227.191711 where: bonds (distance) C4'-P energy: -37.265 bonds (distance) P-C4' energy: -42.069 flat angles C4'-P-C4' energy: -49.286 flat angles P-C4'-P energy: -37.484 tors. eta vs tors. theta energy: -61.087 Dist. restrs. and SS energy: 3.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -650.675101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.675101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.563124 (E_RNA) where: Base-Base interactions energy: -437.681 where: short stacking energy: -190.716 Base-Backbone interact. energy: -1.914 local terms energy: -211.967231 where: bonds (distance) C4'-P energy: -44.643 bonds (distance) P-C4' energy: -42.101 flat angles C4'-P-C4' energy: -34.350 flat angles P-C4'-P energy: -33.270 tors. eta vs tors. theta energy: -57.603 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -620.519847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.519847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.305399 (E_RNA) where: Base-Base interactions energy: -422.651 where: short stacking energy: -186.149 Base-Backbone interact. energy: 0.356 local terms energy: -199.010562 where: bonds (distance) C4'-P energy: -35.513 bonds (distance) P-C4' energy: -47.064 flat angles C4'-P-C4' energy: -43.342 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -48.920 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: 8, replica: 10 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -610.802325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.802325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.565741 (E_RNA) where: Base-Base interactions energy: -408.239 where: short stacking energy: -167.885 Base-Backbone interact. energy: -1.029 local terms energy: -202.297903 where: bonds (distance) C4'-P energy: -40.840 bonds (distance) P-C4' energy: -45.381 flat angles C4'-P-C4' energy: -43.651 flat angles P-C4'-P energy: -26.085 tors. eta vs tors. theta energy: -46.341 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: 216 Temperature: 1.300000 Total energy: -591.926497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.926497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.710459 (E_RNA) where: Base-Base interactions energy: -382.479 where: short stacking energy: -169.768 Base-Backbone interact. energy: 3.039 local terms energy: -215.270453 where: bonds (distance) C4'-P energy: -43.118 bonds (distance) P-C4' energy: -35.432 flat angles C4'-P-C4' energy: -51.478 flat angles P-C4'-P energy: -36.842 tors. eta vs tors. theta energy: -48.400 Dist. restrs. and SS energy: 2.784 (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: 5 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -582.275763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.275763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.678369 (E_RNA) where: Base-Base interactions energy: -392.929 where: short stacking energy: -180.015 Base-Backbone interact. energy: 5.300 local terms energy: -197.049238 where: bonds (distance) C4'-P energy: -36.180 bonds (distance) P-C4' energy: -47.151 flat angles C4'-P-C4' energy: -38.514 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -50.820 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: 1, replica: 3 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -839.174095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.174095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.554966 (E_RNA) where: Base-Base interactions energy: -577.370 where: short stacking energy: -247.573 Base-Backbone interact. energy: 0.200 local terms energy: -262.385012 where: bonds (distance) C4'-P energy: -45.085 bonds (distance) P-C4' energy: -48.041 flat angles C4'-P-C4' energy: -56.381 flat angles P-C4'-P energy: -38.421 tors. eta vs tors. theta energy: -74.456 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -803.524377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.524377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.546131 (E_RNA) where: Base-Base interactions energy: -547.349 where: short stacking energy: -232.386 Base-Backbone interact. energy: -2.151 local terms energy: -255.046248 where: bonds (distance) C4'-P energy: -38.697 bonds (distance) P-C4' energy: -44.365 flat angles C4'-P-C4' energy: -54.014 flat angles P-C4'-P energy: -44.732 tors. eta vs tors. theta energy: -73.238 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: 8 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -785.713918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.713918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.923612 (E_RNA) where: Base-Base interactions energy: -555.107 where: short stacking energy: -235.848 Base-Backbone interact. energy: -0.508 local terms energy: -231.308917 where: bonds (distance) C4'-P energy: -40.214 bonds (distance) P-C4' energy: -44.616 flat angles C4'-P-C4' energy: -46.967 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -75.759 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: 4, replica: 4 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -744.759497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.759497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.488073 (E_RNA) where: Base-Base interactions energy: -511.271 where: short stacking energy: -212.051 Base-Backbone interact. energy: 1.371 local terms energy: -235.588599 where: bonds (distance) C4'-P energy: -39.767 bonds (distance) P-C4' energy: -44.350 flat angles C4'-P-C4' energy: -49.804 flat angles P-C4'-P energy: -35.592 tors. eta vs tors. theta energy: -66.075 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: 6 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -662.121463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.121463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.208396 (E_RNA) where: Base-Base interactions energy: -443.114 where: short stacking energy: -207.176 Base-Backbone interact. energy: 2.052 local terms energy: -222.146047 where: bonds (distance) C4'-P energy: -42.286 bonds (distance) P-C4' energy: -39.234 flat angles C4'-P-C4' energy: -53.591 flat angles P-C4'-P energy: -28.818 tors. eta vs tors. theta energy: -58.216 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -673.504610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.504610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.819007 (E_RNA) where: Base-Base interactions energy: -446.505 where: short stacking energy: -217.573 Base-Backbone interact. energy: -0.611 local terms energy: -227.702506 where: bonds (distance) C4'-P energy: -35.924 bonds (distance) P-C4' energy: -42.691 flat angles C4'-P-C4' energy: -42.025 flat angles P-C4'-P energy: -39.677 tors. eta vs tors. theta energy: -67.386 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: 7, replica: 9 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -636.824778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.824778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.388539 (E_RNA) where: Base-Base interactions energy: -429.670 where: short stacking energy: -192.127 Base-Backbone interact. energy: -0.105 local terms energy: -207.613693 where: bonds (distance) C4'-P energy: -40.643 bonds (distance) P-C4' energy: -37.739 flat angles C4'-P-C4' energy: -46.561 flat angles P-C4'-P energy: -27.443 tors. eta vs tors. theta energy: -55.227 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: 2 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -595.116995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.116995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.523443 (E_RNA) where: Base-Base interactions energy: -401.068 where: short stacking energy: -175.117 Base-Backbone interact. energy: 5.198 local terms energy: -200.652994 where: bonds (distance) C4'-P energy: -36.981 bonds (distance) P-C4' energy: -40.252 flat angles C4'-P-C4' energy: -38.135 flat angles P-C4'-P energy: -36.384 tors. eta vs tors. theta energy: -48.901 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -582.622230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.622230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.304878 (E_RNA) where: Base-Base interactions energy: -404.840 where: short stacking energy: -173.491 Base-Backbone interact. energy: 0.286 local terms energy: -179.750976 where: bonds (distance) C4'-P energy: -41.931 bonds (distance) P-C4' energy: -29.694 flat angles C4'-P-C4' energy: -37.367 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -48.962 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: 10, replica: 5 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -599.605440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.605440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.226404 (E_RNA) where: Base-Base interactions energy: -384.044 where: short stacking energy: -151.848 Base-Backbone interact. energy: -2.040 local terms energy: -215.142806 where: bonds (distance) C4'-P energy: -44.883 bonds (distance) P-C4' energy: -41.615 flat angles C4'-P-C4' energy: -41.446 flat angles P-C4'-P energy: -34.015 tors. eta vs tors. theta energy: -53.184 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: 1, replica: 1 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -826.957098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.957098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.783883 (E_RNA) where: Base-Base interactions energy: -568.607 where: short stacking energy: -251.594 Base-Backbone interact. energy: -1.160 local terms energy: -259.016482 where: bonds (distance) C4'-P energy: -45.501 bonds (distance) P-C4' energy: -52.321 flat angles C4'-P-C4' energy: -54.999 flat angles P-C4'-P energy: -31.750 tors. eta vs tors. theta energy: -74.446 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: 2, replica: 3 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -834.789394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.789394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.502979 (E_RNA) where: Base-Base interactions energy: -570.299 where: short stacking energy: -248.792 Base-Backbone interact. energy: -0.918 local terms energy: -264.285188 where: bonds (distance) C4'-P energy: -46.981 bonds (distance) P-C4' energy: -51.757 flat angles C4'-P-C4' energy: -52.191 flat angles P-C4'-P energy: -37.000 tors. eta vs tors. theta energy: -76.357 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -786.321897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.321897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.106072 (E_RNA) where: Base-Base interactions energy: -542.622 where: short stacking energy: -231.137 Base-Backbone interact. energy: -1.428 local terms energy: -243.056465 where: bonds (distance) C4'-P energy: -47.289 bonds (distance) P-C4' energy: -48.135 flat angles C4'-P-C4' energy: -53.017 flat angles P-C4'-P energy: -27.317 tors. eta vs tors. theta energy: -67.298 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: 4, replica: 4 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -745.542085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.542085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.174844 (E_RNA) where: Base-Base interactions energy: -524.101 where: short stacking energy: -216.912 Base-Backbone interact. energy: 0.066 local terms energy: -222.140372 where: bonds (distance) C4'-P energy: -44.065 bonds (distance) P-C4' energy: -42.623 flat angles C4'-P-C4' energy: -42.423 flat angles P-C4'-P energy: -34.650 tors. eta vs tors. theta energy: -58.378 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: 7 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -676.901498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.901498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.041946 (E_RNA) where: Base-Base interactions energy: -456.048 where: short stacking energy: -210.023 Base-Backbone interact. energy: -0.970 local terms energy: -221.024254 where: bonds (distance) C4'-P energy: -36.849 bonds (distance) P-C4' energy: -48.957 flat angles C4'-P-C4' energy: -49.177 flat angles P-C4'-P energy: -29.260 tors. eta vs tors. theta energy: -56.782 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: 218 Temperature: 1.150000 Total energy: -638.187035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.187035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.692388 (E_RNA) where: Base-Base interactions energy: -414.077 where: short stacking energy: -179.911 Base-Backbone interact. energy: -1.368 local terms energy: -223.246629 where: bonds (distance) C4'-P energy: -45.057 bonds (distance) P-C4' energy: -44.489 flat angles C4'-P-C4' energy: -35.918 flat angles P-C4'-P energy: -37.438 tors. eta vs tors. theta energy: -60.345 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -625.434545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.434545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.030562 (E_RNA) where: Base-Base interactions energy: -416.607 where: short stacking energy: -180.860 Base-Backbone interact. energy: -0.131 local terms energy: -210.291924 where: bonds (distance) C4'-P energy: -37.434 bonds (distance) P-C4' energy: -40.503 flat angles C4'-P-C4' energy: -46.673 flat angles P-C4'-P energy: -35.883 tors. eta vs tors. theta energy: -49.799 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: 2 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -612.144637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.144637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.337290 (E_RNA) where: Base-Base interactions energy: -414.339 where: short stacking energy: -183.392 Base-Backbone interact. energy: 0.164 local terms energy: -199.163034 where: bonds (distance) C4'-P energy: -35.024 bonds (distance) P-C4' energy: -43.918 flat angles C4'-P-C4' energy: -42.261 flat angles P-C4'-P energy: -25.742 tors. eta vs tors. theta energy: -52.218 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: 9, replica: 5 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -625.441457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.441457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.291964 (E_RNA) where: Base-Base interactions energy: -418.794 where: short stacking energy: -184.298 Base-Backbone interact. energy: -1.103 local terms energy: -206.394438 where: bonds (distance) C4'-P energy: -45.825 bonds (distance) P-C4' energy: -35.373 flat angles C4'-P-C4' energy: -43.799 flat angles P-C4'-P energy: -26.613 tors. eta vs tors. theta energy: -54.784 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -587.456822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.456822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.751648 (E_RNA) where: Base-Base interactions energy: -380.970 where: short stacking energy: -155.173 Base-Backbone interact. energy: -0.223 local terms energy: -209.558452 where: bonds (distance) C4'-P energy: -35.519 bonds (distance) P-C4' energy: -42.034 flat angles C4'-P-C4' energy: -49.565 flat angles P-C4'-P energy: -35.027 tors. eta vs tors. theta energy: -47.414 Dist. restrs. and SS energy: 3.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -820.495722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.495722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.260819 (E_RNA) where: Base-Base interactions energy: -563.666 where: short stacking energy: -246.738 Base-Backbone interact. energy: -1.030 local terms energy: -256.565347 where: bonds (distance) C4'-P energy: -45.160 bonds (distance) P-C4' energy: -52.796 flat angles C4'-P-C4' energy: -52.964 flat angles P-C4'-P energy: -28.694 tors. eta vs tors. theta energy: -76.951 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: 219 Temperature: 0.950000 Total energy: -827.785167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.785167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.935999 (E_RNA) where: Base-Base interactions energy: -571.415 where: short stacking energy: -231.788 Base-Backbone interact. energy: -0.047 local terms energy: -257.473870 where: bonds (distance) C4'-P energy: -47.052 bonds (distance) P-C4' energy: -45.864 flat angles C4'-P-C4' energy: -58.687 flat angles P-C4'-P energy: -35.853 tors. eta vs tors. theta energy: -70.018 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: 8 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -797.819369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.819369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.881273 (E_RNA) where: Base-Base interactions energy: -543.819 where: short stacking energy: -229.213 Base-Backbone interact. energy: 0.027 local terms energy: -257.089092 where: bonds (distance) C4'-P energy: -45.632 bonds (distance) P-C4' energy: -49.653 flat angles C4'-P-C4' energy: -51.395 flat angles P-C4'-P energy: -37.012 tors. eta vs tors. theta energy: -73.396 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: 4, replica: 4 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -746.206451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.206451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.659976 (E_RNA) where: Base-Base interactions energy: -504.474 where: short stacking energy: -209.567 Base-Backbone interact. energy: -1.323 local terms energy: -240.862411 where: bonds (distance) C4'-P energy: -43.436 bonds (distance) P-C4' energy: -42.634 flat angles C4'-P-C4' energy: -49.027 flat angles P-C4'-P energy: -36.658 tors. eta vs tors. theta energy: -69.108 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: 5, replica: 7 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -680.281874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.281874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.624039 (E_RNA) where: Base-Base interactions energy: -459.899 where: short stacking energy: -195.697 Base-Backbone interact. energy: -0.233 local terms energy: -220.492141 where: bonds (distance) C4'-P energy: -40.223 bonds (distance) P-C4' energy: -42.738 flat angles C4'-P-C4' energy: -52.544 flat angles P-C4'-P energy: -30.617 tors. eta vs tors. theta energy: -54.370 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: 6, replica: 6 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -677.351422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.351422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.363660 (E_RNA) where: Base-Base interactions energy: -465.307 where: short stacking energy: -196.757 Base-Backbone interact. energy: 0.450 local terms energy: -214.506090 where: bonds (distance) C4'-P energy: -40.029 bonds (distance) P-C4' energy: -37.357 flat angles C4'-P-C4' energy: -53.228 flat angles P-C4'-P energy: -28.839 tors. eta vs tors. theta energy: -55.054 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: 7, replica: 9 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -613.850987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.850987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.647335 (E_RNA) where: Base-Base interactions energy: -424.070 where: short stacking energy: -196.202 Base-Backbone interact. energy: 0.270 local terms energy: -190.847329 where: bonds (distance) C4'-P energy: -33.846 bonds (distance) P-C4' energy: -43.403 flat angles C4'-P-C4' energy: -38.642 flat angles P-C4'-P energy: -31.406 tors. eta vs tors. theta energy: -43.550 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: 8, replica: 5 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -624.055216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.055216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.931269 (E_RNA) where: Base-Base interactions energy: -412.717 where: short stacking energy: -186.129 Base-Backbone interact. energy: -0.457 local terms energy: -212.757220 where: bonds (distance) C4'-P energy: -43.814 bonds (distance) P-C4' energy: -40.574 flat angles C4'-P-C4' energy: -45.401 flat angles P-C4'-P energy: -28.176 tors. eta vs tors. theta energy: -54.792 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: 9, replica: 2 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -600.055671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.055671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.544592 (E_RNA) where: Base-Base interactions energy: -420.188 where: short stacking energy: -177.986 Base-Backbone interact. energy: 1.300 local terms energy: -184.656873 where: bonds (distance) C4'-P energy: -41.409 bonds (distance) P-C4' energy: -36.881 flat angles C4'-P-C4' energy: -34.815 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: -45.182 Dist. restrs. and SS energy: 3.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -576.063717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.063717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.677834 (E_RNA) where: Base-Base interactions energy: -385.809 where: short stacking energy: -159.986 Base-Backbone interact. energy: -0.590 local terms energy: -192.278767 where: bonds (distance) C4'-P energy: -36.214 bonds (distance) P-C4' energy: -40.692 flat angles C4'-P-C4' energy: -44.710 flat angles P-C4'-P energy: -28.505 tors. eta vs tors. theta energy: -42.158 Dist. restrs. and SS energy: 2.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -845.593010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.593010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.449833 (E_RNA) where: Base-Base interactions energy: -577.671 where: short stacking energy: -241.452 Base-Backbone interact. energy: -1.127 local terms energy: -267.651891 where: bonds (distance) C4'-P energy: -50.748 bonds (distance) P-C4' energy: -53.544 flat angles C4'-P-C4' energy: -49.433 flat angles P-C4'-P energy: -38.664 tors. eta vs tors. theta energy: -75.262 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: 2, replica: 1 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -803.965667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.965667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.974736 (E_RNA) where: Base-Base interactions energy: -548.163 where: short stacking energy: -234.005 Base-Backbone interact. energy: -1.491 local terms energy: -255.321549 where: bonds (distance) C4'-P energy: -46.964 bonds (distance) P-C4' energy: -46.570 flat angles C4'-P-C4' energy: -53.125 flat angles P-C4'-P energy: -34.395 tors. eta vs tors. theta energy: -74.268 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: 8 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -786.050391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.050391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.350187 (E_RNA) where: Base-Base interactions energy: -531.291 where: short stacking energy: -225.117 Base-Backbone interact. energy: -1.463 local terms energy: -254.595876 where: bonds (distance) C4'-P energy: -55.127 bonds (distance) P-C4' energy: -45.439 flat angles C4'-P-C4' energy: -52.648 flat angles P-C4'-P energy: -29.230 tors. eta vs tors. theta energy: -72.151 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: 4, replica: 4 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -734.786941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.786941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.665654 (E_RNA) where: Base-Base interactions energy: -506.693 where: short stacking energy: -219.172 Base-Backbone interact. energy: -0.911 local terms energy: -230.062197 where: bonds (distance) C4'-P energy: -37.708 bonds (distance) P-C4' energy: -40.614 flat angles C4'-P-C4' energy: -45.740 flat angles P-C4'-P energy: -33.236 tors. eta vs tors. theta energy: -72.765 Dist. restrs. and SS energy: 2.879 (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: 7 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -675.150934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.150934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.924744 (E_RNA) where: Base-Base interactions energy: -451.013 where: short stacking energy: -213.553 Base-Backbone interact. energy: -0.767 local terms energy: -224.144041 where: bonds (distance) C4'-P energy: -36.665 bonds (distance) P-C4' energy: -39.076 flat angles C4'-P-C4' energy: -50.710 flat angles P-C4'-P energy: -31.232 tors. eta vs tors. theta energy: -66.461 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -677.903801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.903801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.299865 (E_RNA) where: Base-Base interactions energy: -456.422 where: short stacking energy: -185.492 Base-Backbone interact. energy: -0.347 local terms energy: -222.531535 where: bonds (distance) C4'-P energy: -41.403 bonds (distance) P-C4' energy: -46.957 flat angles C4'-P-C4' energy: -49.200 flat angles P-C4'-P energy: -27.939 tors. eta vs tors. theta energy: -57.033 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: 7, replica: 5 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -635.842808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.842808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.090419 (E_RNA) where: Base-Base interactions energy: -403.768 where: short stacking energy: -177.841 Base-Backbone interact. energy: -0.395 local terms energy: -232.928193 where: bonds (distance) C4'-P energy: -42.664 bonds (distance) P-C4' energy: -49.411 flat angles C4'-P-C4' energy: -46.250 flat angles P-C4'-P energy: -31.522 tors. eta vs tors. theta energy: -63.082 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -609.038431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.038431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.271703 (E_RNA) where: Base-Base interactions energy: -396.764 where: short stacking energy: -176.192 Base-Backbone interact. energy: 1.119 local terms energy: -215.626918 where: bonds (distance) C4'-P energy: -37.708 bonds (distance) P-C4' energy: -47.013 flat angles C4'-P-C4' energy: -42.265 flat angles P-C4'-P energy: -31.705 tors. eta vs tors. theta energy: -56.936 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: 9, replica: 2 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -599.583243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.583243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.925570 (E_RNA) where: Base-Base interactions energy: -416.142 where: short stacking energy: -170.230 Base-Backbone interact. energy: 1.536 local terms energy: -188.319635 where: bonds (distance) C4'-P energy: -44.439 bonds (distance) P-C4' energy: -37.599 flat angles C4'-P-C4' energy: -42.879 flat angles P-C4'-P energy: -12.786 tors. eta vs tors. theta energy: -50.616 Dist. restrs. and SS energy: 3.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -560.205099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.205099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.025321 (E_RNA) where: Base-Base interactions energy: -360.263 where: short stacking energy: -149.070 Base-Backbone interact. energy: 1.468 local terms energy: -203.230907 where: bonds (distance) C4'-P energy: -43.913 bonds (distance) P-C4' energy: -38.112 flat angles C4'-P-C4' energy: -48.750 flat angles P-C4'-P energy: -30.375 tors. eta vs tors. theta energy: -42.081 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: 1, replica: 3 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -839.895683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.895683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.556183 (E_RNA) where: Base-Base interactions energy: -577.462 where: short stacking energy: -237.394 Base-Backbone interact. energy: -1.247 local terms energy: -262.847759 where: bonds (distance) C4'-P energy: -48.811 bonds (distance) P-C4' energy: -48.972 flat angles C4'-P-C4' energy: -52.839 flat angles P-C4'-P energy: -38.904 tors. eta vs tors. theta energy: -73.321 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: 2, replica: 8 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -817.356695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.356695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.731527 (E_RNA) where: Base-Base interactions energy: -558.303 where: short stacking energy: -237.150 Base-Backbone interact. energy: -0.055 local terms energy: -259.373586 where: bonds (distance) C4'-P energy: -50.921 bonds (distance) P-C4' energy: -42.651 flat angles C4'-P-C4' energy: -54.919 flat angles P-C4'-P energy: -36.996 tors. eta vs tors. theta energy: -73.886 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -789.451574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.451574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.032846 (E_RNA) where: Base-Base interactions energy: -544.373 where: short stacking energy: -224.983 Base-Backbone interact. energy: -0.235 local terms energy: -245.425453 where: bonds (distance) C4'-P energy: -44.853 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -55.971 flat angles P-C4'-P energy: -29.969 tors. eta vs tors. theta energy: -66.715 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -736.942150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.942150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.952493 (E_RNA) where: Base-Base interactions energy: -492.678 where: short stacking energy: -217.106 Base-Backbone interact. energy: -1.611 local terms energy: -243.663897 where: bonds (distance) C4'-P energy: -37.193 bonds (distance) P-C4' energy: -50.352 flat angles C4'-P-C4' energy: -53.956 flat angles P-C4'-P energy: -31.525 tors. eta vs tors. theta energy: -70.638 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: 5, replica: 7 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -692.348225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.348225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.225377 (E_RNA) where: Base-Base interactions energy: -452.869 where: short stacking energy: -214.128 Base-Backbone interact. energy: -0.931 local terms energy: -239.425320 where: bonds (distance) C4'-P energy: -44.260 bonds (distance) P-C4' energy: -40.114 flat angles C4'-P-C4' energy: -54.327 flat angles P-C4'-P energy: -29.507 tors. eta vs tors. theta energy: -71.218 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: 6, replica: 5 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -660.400960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.400960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.821261 (E_RNA) where: Base-Base interactions energy: -452.675 where: short stacking energy: -189.166 Base-Backbone interact. energy: -0.733 local terms energy: -208.413433 where: bonds (distance) C4'-P energy: -30.469 bonds (distance) P-C4' energy: -39.788 flat angles C4'-P-C4' energy: -44.072 flat angles P-C4'-P energy: -33.934 tors. eta vs tors. theta energy: -60.151 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: 6 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -646.172938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.172938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.432493 (E_RNA) where: Base-Base interactions energy: -450.601 where: short stacking energy: -191.275 Base-Backbone interact. energy: -0.185 local terms energy: -196.646944 where: bonds (distance) C4'-P energy: -40.051 bonds (distance) P-C4' energy: -40.557 flat angles C4'-P-C4' energy: -41.246 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -52.635 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: 8, replica: 2 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -624.468617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.468617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.737908 (E_RNA) where: Base-Base interactions energy: -414.355 where: short stacking energy: -166.974 Base-Backbone interact. energy: 0.300 local terms energy: -211.683393 where: bonds (distance) C4'-P energy: -39.266 bonds (distance) P-C4' energy: -47.510 flat angles C4'-P-C4' energy: -41.029 flat angles P-C4'-P energy: -38.173 tors. eta vs tors. theta energy: -45.704 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: 9, replica: 9 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -603.435949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.435949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.868066 (E_RNA) where: Base-Base interactions energy: -402.549 where: short stacking energy: -177.490 Base-Backbone interact. energy: 0.322 local terms energy: -202.641002 where: bonds (distance) C4'-P energy: -44.824 bonds (distance) P-C4' energy: -35.890 flat angles C4'-P-C4' energy: -45.561 flat angles P-C4'-P energy: -26.717 tors. eta vs tors. theta energy: -49.649 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: 10 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -534.694532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.694532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.879811 (E_RNA) where: Base-Base interactions energy: -345.240 where: short stacking energy: -137.102 Base-Backbone interact. energy: -0.796 local terms energy: -189.844124 where: bonds (distance) C4'-P energy: -42.003 bonds (distance) P-C4' energy: -35.255 flat angles C4'-P-C4' energy: -46.135 flat angles P-C4'-P energy: -31.226 tors. eta vs tors. theta energy: -35.225 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: 3 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -836.600493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.600493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.417561 (E_RNA) where: Base-Base interactions energy: -590.969 where: short stacking energy: -228.469 Base-Backbone interact. energy: -0.907 local terms energy: -245.541756 where: bonds (distance) C4'-P energy: -44.274 bonds (distance) P-C4' energy: -35.129 flat angles C4'-P-C4' energy: -57.415 flat angles P-C4'-P energy: -34.257 tors. eta vs tors. theta energy: -74.466 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: 2, replica: 8 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -796.645077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.645077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.804434 (E_RNA) where: Base-Base interactions energy: -556.412 where: short stacking energy: -227.086 Base-Backbone interact. energy: -0.669 local terms energy: -240.722804 where: bonds (distance) C4'-P energy: -46.412 bonds (distance) P-C4' energy: -50.770 flat angles C4'-P-C4' energy: -48.778 flat angles P-C4'-P energy: -28.953 tors. eta vs tors. theta energy: -65.811 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: 3, replica: 1 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -791.116929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.116929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.058874 (E_RNA) where: Base-Base interactions energy: -541.316 where: short stacking energy: -229.756 Base-Backbone interact. energy: -1.057 local terms energy: -249.685859 where: bonds (distance) C4'-P energy: -43.279 bonds (distance) P-C4' energy: -46.699 flat angles C4'-P-C4' energy: -54.361 flat angles P-C4'-P energy: -38.571 tors. eta vs tors. theta energy: -66.777 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: 4 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -735.828669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.828669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.659212 (E_RNA) where: Base-Base interactions energy: -508.450 where: short stacking energy: -210.702 Base-Backbone interact. energy: -0.523 local terms energy: -227.686979 where: bonds (distance) C4'-P energy: -44.028 bonds (distance) P-C4' energy: -48.178 flat angles C4'-P-C4' energy: -43.696 flat angles P-C4'-P energy: -30.627 tors. eta vs tors. theta energy: -61.158 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -670.539096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.539096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.970292 (E_RNA) where: Base-Base interactions energy: -450.446 where: short stacking energy: -205.018 Base-Backbone interact. energy: -0.062 local terms energy: -221.462974 where: bonds (distance) C4'-P energy: -42.980 bonds (distance) P-C4' energy: -43.183 flat angles C4'-P-C4' energy: -48.076 flat angles P-C4'-P energy: -28.281 tors. eta vs tors. theta energy: -58.943 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: 6, replica: 5 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -649.813644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.813644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.218336 (E_RNA) where: Base-Base interactions energy: -437.129 where: short stacking energy: -192.227 Base-Backbone interact. energy: -2.349 local terms energy: -211.741209 where: bonds (distance) C4'-P energy: -47.334 bonds (distance) P-C4' energy: -34.810 flat angles C4'-P-C4' energy: -42.756 flat angles P-C4'-P energy: -29.185 tors. eta vs tors. theta energy: -57.655 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: 7, replica: 2 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -626.840101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.840101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.259452 (E_RNA) where: Base-Base interactions energy: -416.640 where: short stacking energy: -182.954 Base-Backbone interact. energy: -1.109 local terms energy: -210.509643 where: bonds (distance) C4'-P energy: -36.119 bonds (distance) P-C4' energy: -49.022 flat angles C4'-P-C4' energy: -37.865 flat angles P-C4'-P energy: -32.427 tors. eta vs tors. theta energy: -55.077 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: 8, replica: 6 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -616.736937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.736937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.813014 (E_RNA) where: Base-Base interactions energy: -408.292 where: short stacking energy: -163.734 Base-Backbone interact. energy: 0.088 local terms energy: -210.609089 where: bonds (distance) C4'-P energy: -27.012 bonds (distance) P-C4' energy: -55.403 flat angles C4'-P-C4' energy: -45.755 flat angles P-C4'-P energy: -27.682 tors. eta vs tors. theta energy: -54.757 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: 9, replica: 9 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -619.277682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.277682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.405560 (E_RNA) where: Base-Base interactions energy: -420.595 where: short stacking energy: -181.856 Base-Backbone interact. energy: -1.061 local terms energy: -198.749930 where: bonds (distance) C4'-P energy: -32.934 bonds (distance) P-C4' energy: -31.808 flat angles C4'-P-C4' energy: -51.686 flat angles P-C4'-P energy: -31.598 tors. eta vs tors. theta energy: -50.725 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: 10, replica: 10 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -612.866152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.866152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.309494 (E_RNA) where: Base-Base interactions energy: -423.166 where: short stacking energy: -173.978 Base-Backbone interact. energy: 0.773 local terms energy: -191.916443 where: bonds (distance) C4'-P energy: -31.228 bonds (distance) P-C4' energy: -40.295 flat angles C4'-P-C4' energy: -42.981 flat angles P-C4'-P energy: -33.924 tors. eta vs tors. theta energy: -43.490 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -822.428940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.428940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.291956 (E_RNA) where: Base-Base interactions energy: -570.880 where: short stacking energy: -245.945 Base-Backbone interact. energy: -1.480 local terms energy: -250.932136 where: bonds (distance) C4'-P energy: -44.790 bonds (distance) P-C4' energy: -46.950 flat angles C4'-P-C4' energy: -51.884 flat angles P-C4'-P energy: -33.017 tors. eta vs tors. theta energy: -74.291 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: 2, replica: 8 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -805.504462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.504462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.270518 (E_RNA) where: Base-Base interactions energy: -549.291 where: short stacking energy: -225.911 Base-Backbone interact. energy: -0.028 local terms energy: -256.951638 where: bonds (distance) C4'-P energy: -49.234 bonds (distance) P-C4' energy: -47.418 flat angles C4'-P-C4' energy: -48.393 flat angles P-C4'-P energy: -34.056 tors. eta vs tors. theta energy: -77.849 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -771.690634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.690634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.239455 (E_RNA) where: Base-Base interactions energy: -529.914 where: short stacking energy: -223.678 Base-Backbone interact. energy: 0.054 local terms energy: -242.379486 where: bonds (distance) C4'-P energy: -46.084 bonds (distance) P-C4' energy: -39.700 flat angles C4'-P-C4' energy: -55.817 flat angles P-C4'-P energy: -32.081 tors. eta vs tors. theta energy: -68.697 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: 4, replica: 4 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -727.926503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.926503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.618153 (E_RNA) where: Base-Base interactions energy: -500.169 where: short stacking energy: -207.374 Base-Backbone interact. energy: -0.447 local terms energy: -230.001765 where: bonds (distance) C4'-P energy: -43.383 bonds (distance) P-C4' energy: -45.246 flat angles C4'-P-C4' energy: -40.402 flat angles P-C4'-P energy: -39.639 tors. eta vs tors. theta energy: -61.332 Dist. restrs. and SS energy: 2.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -669.992854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.992854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.908078 (E_RNA) where: Base-Base interactions energy: -451.875 where: short stacking energy: -210.570 Base-Backbone interact. energy: -0.269 local terms energy: -218.763434 where: bonds (distance) C4'-P energy: -43.637 bonds (distance) P-C4' energy: -40.794 flat angles C4'-P-C4' energy: -37.318 flat angles P-C4'-P energy: -35.777 tors. eta vs tors. theta energy: -61.236 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: 6, replica: 5 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -642.721232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.721232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.067566 (E_RNA) where: Base-Base interactions energy: -427.577 where: short stacking energy: -182.944 Base-Backbone interact. energy: -0.453 local terms energy: -218.037429 where: bonds (distance) C4'-P energy: -47.126 bonds (distance) P-C4' energy: -37.030 flat angles C4'-P-C4' energy: -50.153 flat angles P-C4'-P energy: -30.288 tors. eta vs tors. theta energy: -53.440 Dist. restrs. and SS energy: 3.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -644.181534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.181534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.434376 (E_RNA) where: Base-Base interactions energy: -416.976 where: short stacking energy: -189.400 Base-Backbone interact. energy: 0.888 local terms energy: -229.346197 where: bonds (distance) C4'-P energy: -38.234 bonds (distance) P-C4' energy: -44.711 flat angles C4'-P-C4' energy: -52.997 flat angles P-C4'-P energy: -33.406 tors. eta vs tors. theta energy: -59.999 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: 8, replica: 6 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -625.906710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.906710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.070666 (E_RNA) where: Base-Base interactions energy: -424.485 where: short stacking energy: -183.079 Base-Backbone interact. energy: -1.443 local terms energy: -201.142575 where: bonds (distance) C4'-P energy: -37.326 bonds (distance) P-C4' energy: -44.387 flat angles C4'-P-C4' energy: -49.038 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -52.001 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: 9 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -590.256247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.256247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.698336 (E_RNA) where: Base-Base interactions energy: -395.407 where: short stacking energy: -175.854 Base-Backbone interact. energy: -0.655 local terms energy: -195.636589 where: bonds (distance) C4'-P energy: -35.194 bonds (distance) P-C4' energy: -39.934 flat angles C4'-P-C4' energy: -47.694 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -53.331 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: 10 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -573.091739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.091739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.788134 (E_RNA) where: Base-Base interactions energy: -379.219 where: short stacking energy: -150.749 Base-Backbone interact. energy: -0.385 local terms energy: -194.184612 where: bonds (distance) C4'-P energy: -36.201 bonds (distance) P-C4' energy: -42.838 flat angles C4'-P-C4' energy: -46.419 flat angles P-C4'-P energy: -29.038 tors. eta vs tors. theta energy: -39.687 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: 1, replica: 8 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -821.136336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.136336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.685679 (E_RNA) where: Base-Base interactions energy: -554.465 where: short stacking energy: -238.090 Base-Backbone interact. energy: -0.209 local terms energy: -268.011979 where: bonds (distance) C4'-P energy: -48.974 bonds (distance) P-C4' energy: -53.418 flat angles C4'-P-C4' energy: -52.783 flat angles P-C4'-P energy: -41.490 tors. eta vs tors. theta energy: -71.348 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: 2, replica: 3 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -814.775069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.775069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.457926 (E_RNA) where: Base-Base interactions energy: -569.360 where: short stacking energy: -232.442 Base-Backbone interact. energy: -0.811 local terms energy: -245.286706 where: bonds (distance) C4'-P energy: -43.362 bonds (distance) P-C4' energy: -46.741 flat angles C4'-P-C4' energy: -47.715 flat angles P-C4'-P energy: -36.173 tors. eta vs tors. theta energy: -71.296 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: 1 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -790.779763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.779763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.231496 (E_RNA) where: Base-Base interactions energy: -542.759 where: short stacking energy: -247.603 Base-Backbone interact. energy: -0.571 local terms energy: -248.901853 where: bonds (distance) C4'-P energy: -40.572 bonds (distance) P-C4' energy: -49.586 flat angles C4'-P-C4' energy: -51.439 flat angles P-C4'-P energy: -33.119 tors. eta vs tors. theta energy: -74.185 Dist. restrs. and SS energy: 1.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -688.882573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.882573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.413674 (E_RNA) where: Base-Base interactions energy: -461.671 where: short stacking energy: -199.537 Base-Backbone interact. energy: -2.643 local terms energy: -228.099265 where: bonds (distance) C4'-P energy: -30.856 bonds (distance) P-C4' energy: -49.907 flat angles C4'-P-C4' energy: -48.195 flat angles P-C4'-P energy: -39.090 tors. eta vs tors. theta energy: -60.052 Dist. restrs. and SS energy: 3.531 (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: 7 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -683.331872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.331872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.486400 (E_RNA) where: Base-Base interactions energy: -474.868 where: short stacking energy: -196.276 Base-Backbone interact. energy: -1.815 local terms energy: -207.803492 where: bonds (distance) C4'-P energy: -43.948 bonds (distance) P-C4' energy: -33.192 flat angles C4'-P-C4' energy: -45.809 flat angles P-C4'-P energy: -29.238 tors. eta vs tors. theta energy: -55.616 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: 6, replica: 5 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -647.491701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.491701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.969581 (E_RNA) where: Base-Base interactions energy: -419.290 where: short stacking energy: -181.295 Base-Backbone interact. energy: -0.624 local terms energy: -228.055286 where: bonds (distance) C4'-P energy: -49.067 bonds (distance) P-C4' energy: -43.119 flat angles C4'-P-C4' energy: -49.606 flat angles P-C4'-P energy: -30.927 tors. eta vs tors. theta energy: -55.336 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: 7, replica: 2 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -629.971915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.971915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.055485 (E_RNA) where: Base-Base interactions energy: -410.092 where: short stacking energy: -188.098 Base-Backbone interact. energy: -0.656 local terms energy: -221.307723 where: bonds (distance) C4'-P energy: -48.400 bonds (distance) P-C4' energy: -37.597 flat angles C4'-P-C4' energy: -48.569 flat angles P-C4'-P energy: -34.833 tors. eta vs tors. theta energy: -51.909 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: 8, replica: 6 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -607.672330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.672330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.405790 (E_RNA) where: Base-Base interactions energy: -409.245 where: short stacking energy: -178.471 Base-Backbone interact. energy: -0.721 local terms energy: -198.440236 where: bonds (distance) C4'-P energy: -44.327 bonds (distance) P-C4' energy: -39.360 flat angles C4'-P-C4' energy: -40.328 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -53.543 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: 9 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -598.687760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.687760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.046071 (E_RNA) where: Base-Base interactions energy: -412.787 where: short stacking energy: -174.034 Base-Backbone interact. energy: -0.276 local terms energy: -187.982766 where: bonds (distance) C4'-P energy: -38.013 bonds (distance) P-C4' energy: -39.933 flat angles C4'-P-C4' energy: -48.185 flat angles P-C4'-P energy: -26.448 tors. eta vs tors. theta energy: -35.404 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: 10 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -590.787904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.787904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.443583 (E_RNA) where: Base-Base interactions energy: -406.651 where: short stacking energy: -165.838 Base-Backbone interact. energy: -0.945 local terms energy: -184.847518 where: bonds (distance) C4'-P energy: -33.456 bonds (distance) P-C4' energy: -39.057 flat angles C4'-P-C4' energy: -34.331 flat angles P-C4'-P energy: -29.976 tors. eta vs tors. theta energy: -48.029 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: 1, replica: 8 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -823.941070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.941070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.531091 (E_RNA) where: Base-Base interactions energy: -561.692 where: short stacking energy: -248.098 Base-Backbone interact. energy: -0.899 local terms energy: -262.940096 where: bonds (distance) C4'-P energy: -40.611 bonds (distance) P-C4' energy: -42.647 flat angles C4'-P-C4' energy: -58.293 flat angles P-C4'-P energy: -43.225 tors. eta vs tors. theta energy: -78.163 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: 2, replica: 1 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -799.236474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.236474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.394380 (E_RNA) where: Base-Base interactions energy: -537.300 where: short stacking energy: -218.848 Base-Backbone interact. energy: -0.330 local terms energy: -262.764495 where: bonds (distance) C4'-P energy: -51.531 bonds (distance) P-C4' energy: -49.810 flat angles C4'-P-C4' energy: -50.745 flat angles P-C4'-P energy: -34.879 tors. eta vs tors. theta energy: -75.799 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: 3, replica: 3 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -811.173473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.173473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.606880 (E_RNA) where: Base-Base interactions energy: -560.861 where: short stacking energy: -228.624 Base-Backbone interact. energy: -0.468 local terms energy: -250.277291 where: bonds (distance) C4'-P energy: -37.311 bonds (distance) P-C4' energy: -50.289 flat angles C4'-P-C4' energy: -49.997 flat angles P-C4'-P energy: -35.814 tors. eta vs tors. theta energy: -76.866 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: 4, replica: 7 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -704.030569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.030569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.907268 (E_RNA) where: Base-Base interactions energy: -467.573 where: short stacking energy: -200.273 Base-Backbone interact. energy: 1.291 local terms energy: -239.624757 where: bonds (distance) C4'-P energy: -45.963 bonds (distance) P-C4' energy: -45.043 flat angles C4'-P-C4' energy: -51.146 flat angles P-C4'-P energy: -36.697 tors. eta vs tors. theta energy: -60.775 Dist. restrs. and SS energy: 1.877 (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: 4 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -666.621851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.621851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.700714 (E_RNA) where: Base-Base interactions energy: -435.376 where: short stacking energy: -204.840 Base-Backbone interact. energy: 0.440 local terms energy: -232.764414 where: bonds (distance) C4'-P energy: -39.945 bonds (distance) P-C4' energy: -37.527 flat angles C4'-P-C4' energy: -54.545 flat angles P-C4'-P energy: -34.131 tors. eta vs tors. theta energy: -66.617 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -665.834473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.834473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.501112 (E_RNA) where: Base-Base interactions energy: -438.943 where: short stacking energy: -182.597 Base-Backbone interact. energy: -0.475 local terms energy: -228.083315 where: bonds (distance) C4'-P energy: -42.824 bonds (distance) P-C4' energy: -41.641 flat angles C4'-P-C4' energy: -47.530 flat angles P-C4'-P energy: -35.896 tors. eta vs tors. theta energy: -60.192 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: 2 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -650.615228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.615228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.520453 (E_RNA) where: Base-Base interactions energy: -437.387 where: short stacking energy: -188.555 Base-Backbone interact. energy: -0.782 local terms energy: -214.351077 where: bonds (distance) C4'-P energy: -35.374 bonds (distance) P-C4' energy: -44.986 flat angles C4'-P-C4' energy: -50.610 flat angles P-C4'-P energy: -29.544 tors. eta vs tors. theta energy: -53.838 Dist. restrs. and SS energy: 1.905 (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: 225 Temperature: 1.250000 Total energy: -610.843771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.843771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.409425 (E_RNA) where: Base-Base interactions energy: -401.352 where: short stacking energy: -164.001 Base-Backbone interact. energy: -0.596 local terms energy: -210.461137 where: bonds (distance) C4'-P energy: -42.098 bonds (distance) P-C4' energy: -44.776 flat angles C4'-P-C4' energy: -43.980 flat angles P-C4'-P energy: -35.756 tors. eta vs tors. theta energy: -43.851 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: 9, replica: 9 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -600.965124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.965124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.663656 (E_RNA) where: Base-Base interactions energy: -396.884 where: short stacking energy: -173.062 Base-Backbone interact. energy: -0.390 local terms energy: -205.389948 where: bonds (distance) C4'-P energy: -39.877 bonds (distance) P-C4' energy: -45.321 flat angles C4'-P-C4' energy: -49.871 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -48.492 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: 10, replica: 10 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -608.818533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.818533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.182532 (E_RNA) where: Base-Base interactions energy: -427.239 where: short stacking energy: -191.569 Base-Backbone interact. energy: 3.263 local terms energy: -186.206302 where: bonds (distance) C4'-P energy: -33.674 bonds (distance) P-C4' energy: -35.384 flat angles C4'-P-C4' energy: -37.002 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -55.366 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: 1, replica: 1 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -814.363533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.363533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.915650 (E_RNA) where: Base-Base interactions energy: -554.917 where: short stacking energy: -235.295 Base-Backbone interact. energy: -0.521 local terms energy: -259.477330 where: bonds (distance) C4'-P energy: -52.199 bonds (distance) P-C4' energy: -47.424 flat angles C4'-P-C4' energy: -53.146 flat angles P-C4'-P energy: -31.700 tors. eta vs tors. theta energy: -75.009 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -805.623765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.623765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.986047 (E_RNA) where: Base-Base interactions energy: -556.608 where: short stacking energy: -240.076 Base-Backbone interact. energy: -0.466 local terms energy: -249.912169 where: bonds (distance) C4'-P energy: -43.163 bonds (distance) P-C4' energy: -55.374 flat angles C4'-P-C4' energy: -52.768 flat angles P-C4'-P energy: -26.009 tors. eta vs tors. theta energy: -72.598 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: 3 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -811.349833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.349833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.656386 (E_RNA) where: Base-Base interactions energy: -565.262 where: short stacking energy: -230.500 Base-Backbone interact. energy: 0.417 local terms energy: -248.812045 where: bonds (distance) C4'-P energy: -41.836 bonds (distance) P-C4' energy: -44.939 flat angles C4'-P-C4' energy: -51.042 flat angles P-C4'-P energy: -33.942 tors. eta vs tors. theta energy: -77.053 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: 4, replica: 7 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -682.693535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.693535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.908646 (E_RNA) where: Base-Base interactions energy: -447.436 where: short stacking energy: -198.973 Base-Backbone interact. energy: -1.263 local terms energy: -235.209379 where: bonds (distance) C4'-P energy: -46.181 bonds (distance) P-C4' energy: -50.709 flat angles C4'-P-C4' energy: -45.640 flat angles P-C4'-P energy: -34.222 tors. eta vs tors. theta energy: -58.457 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: 5, replica: 5 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -704.188854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.188854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.841129 (E_RNA) where: Base-Base interactions energy: -480.843 where: short stacking energy: -216.510 Base-Backbone interact. energy: -1.361 local terms energy: -224.637141 where: bonds (distance) C4'-P energy: -41.308 bonds (distance) P-C4' energy: -42.739 flat angles C4'-P-C4' energy: -47.029 flat angles P-C4'-P energy: -30.557 tors. eta vs tors. theta energy: -63.004 Dist. restrs. and SS energy: 2.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -643.299053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.299053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.755927 (E_RNA) where: Base-Base interactions energy: -430.054 where: short stacking energy: -205.641 Base-Backbone interact. energy: -1.915 local terms energy: -212.787043 where: bonds (distance) C4'-P energy: -38.727 bonds (distance) P-C4' energy: -42.234 flat angles C4'-P-C4' energy: -44.833 flat angles P-C4'-P energy: -31.727 tors. eta vs tors. theta energy: -55.266 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: 7, replica: 2 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -650.937881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.937881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.065903 (E_RNA) where: Base-Base interactions energy: -435.254 where: short stacking energy: -187.970 Base-Backbone interact. energy: -0.723 local terms energy: -217.088880 where: bonds (distance) C4'-P energy: -34.138 bonds (distance) P-C4' energy: -44.727 flat angles C4'-P-C4' energy: -52.048 flat angles P-C4'-P energy: -33.190 tors. eta vs tors. theta energy: -52.986 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: 8, replica: 6 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -605.812030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.812030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.678826 (E_RNA) where: Base-Base interactions energy: -412.624 where: short stacking energy: -179.324 Base-Backbone interact. energy: -1.435 local terms energy: -192.620282 where: bonds (distance) C4'-P energy: -33.275 bonds (distance) P-C4' energy: -35.706 flat angles C4'-P-C4' energy: -41.064 flat angles P-C4'-P energy: -30.374 tors. eta vs tors. theta energy: -52.201 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: 9, replica: 10 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -576.443792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.443792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.605614 (E_RNA) where: Base-Base interactions energy: -393.160 where: short stacking energy: -167.553 Base-Backbone interact. energy: -0.337 local terms energy: -186.109361 where: bonds (distance) C4'-P energy: -42.549 bonds (distance) P-C4' energy: -46.234 flat angles C4'-P-C4' energy: -42.824 flat angles P-C4'-P energy: -13.858 tors. eta vs tors. theta energy: -40.644 Dist. restrs. and SS energy: 3.162 (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: 9 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -573.475658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.475658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.800218 (E_RNA) where: Base-Base interactions energy: -389.712 where: short stacking energy: -161.147 Base-Backbone interact. energy: -0.111 local terms energy: -185.977390 where: bonds (distance) C4'-P energy: -50.816 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -36.165 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -49.242 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: 1, replica: 1 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -812.769849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.769849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.847467 (E_RNA) where: Base-Base interactions energy: -547.589 where: short stacking energy: -247.240 Base-Backbone interact. energy: -0.476 local terms energy: -265.782184 where: bonds (distance) C4'-P energy: -46.984 bonds (distance) P-C4' energy: -52.827 flat angles C4'-P-C4' energy: -56.407 flat angles P-C4'-P energy: -33.144 tors. eta vs tors. theta energy: -76.420 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: 2, replica: 3 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -824.175686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.175686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.887411 (E_RNA) where: Base-Base interactions energy: -575.818 where: short stacking energy: -235.772 Base-Backbone interact. energy: -0.437 local terms energy: -250.631830 where: bonds (distance) C4'-P energy: -42.409 bonds (distance) P-C4' energy: -39.138 flat angles C4'-P-C4' energy: -51.160 flat angles P-C4'-P energy: -36.997 tors. eta vs tors. theta energy: -80.927 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: 3, replica: 8 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -783.325001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.325001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.238863 (E_RNA) where: Base-Base interactions energy: -530.105 where: short stacking energy: -223.611 Base-Backbone interact. energy: -1.509 local terms energy: -252.624469 where: bonds (distance) C4'-P energy: -45.170 bonds (distance) P-C4' energy: -50.313 flat angles C4'-P-C4' energy: -47.817 flat angles P-C4'-P energy: -37.701 tors. eta vs tors. theta energy: -71.623 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: 4, replica: 5 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -708.747301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.747301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.230174 (E_RNA) where: Base-Base interactions energy: -481.661 where: short stacking energy: -205.339 Base-Backbone interact. energy: -0.335 local terms energy: -228.233897 where: bonds (distance) C4'-P energy: -32.049 bonds (distance) P-C4' energy: -48.948 flat angles C4'-P-C4' energy: -48.223 flat angles P-C4'-P energy: -33.486 tors. eta vs tors. theta energy: -65.529 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: 227 Temperature: 1.100000 Total energy: -653.500598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.500598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.589669 (E_RNA) where: Base-Base interactions energy: -433.073 where: short stacking energy: -192.574 Base-Backbone interact. energy: 0.585 local terms energy: -223.101180 where: bonds (distance) C4'-P energy: -41.005 bonds (distance) P-C4' energy: -44.919 flat angles C4'-P-C4' energy: -50.281 flat angles P-C4'-P energy: -28.929 tors. eta vs tors. theta energy: -57.967 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: 2 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -666.601779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.601779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.114912 (E_RNA) where: Base-Base interactions energy: -451.822 where: short stacking energy: -189.130 Base-Backbone interact. energy: 2.817 local terms energy: -219.109714 where: bonds (distance) C4'-P energy: -45.738 bonds (distance) P-C4' energy: -39.781 flat angles C4'-P-C4' energy: -49.161 flat angles P-C4'-P energy: -29.021 tors. eta vs tors. theta energy: -55.409 Dist. restrs. and SS energy: 1.513 (S_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: -640.627413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.627413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.636893 (E_RNA) where: Base-Base interactions energy: -415.690 where: short stacking energy: -171.974 Base-Backbone interact. energy: -0.340 local terms energy: -225.606840 where: bonds (distance) C4'-P energy: -39.350 bonds (distance) P-C4' energy: -43.149 flat angles C4'-P-C4' energy: -49.171 flat angles P-C4'-P energy: -36.066 tors. eta vs tors. theta energy: -57.871 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -618.304466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.304466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.675354 (E_RNA) where: Base-Base interactions energy: -407.310 where: short stacking energy: -174.888 Base-Backbone interact. energy: -0.577 local terms energy: -211.788055 where: bonds (distance) C4'-P energy: -30.172 bonds (distance) P-C4' energy: -50.188 flat angles C4'-P-C4' energy: -51.408 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -54.630 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: 9, replica: 10 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -607.715436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.715436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.027650 (E_RNA) where: Base-Base interactions energy: -390.901 where: short stacking energy: -184.889 Base-Backbone interact. energy: -0.551 local terms energy: -218.575263 where: bonds (distance) C4'-P energy: -45.518 bonds (distance) P-C4' energy: -42.626 flat angles C4'-P-C4' energy: -45.830 flat angles P-C4'-P energy: -27.480 tors. eta vs tors. theta energy: -57.122 Dist. restrs. and SS energy: 2.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -571.287085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.287085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.434206 (E_RNA) where: Base-Base interactions energy: -387.024 where: short stacking energy: -175.076 Base-Backbone interact. energy: -1.227 local terms energy: -184.182950 where: bonds (distance) C4'-P energy: -31.899 bonds (distance) P-C4' energy: -39.108 flat angles C4'-P-C4' energy: -39.126 flat angles P-C4'-P energy: -28.561 tors. eta vs tors. theta energy: -45.490 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: 3 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -821.536800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.536800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.681485 (E_RNA) where: Base-Base interactions energy: -579.299 where: short stacking energy: -237.501 Base-Backbone interact. energy: -1.378 local terms energy: -242.004665 where: bonds (distance) C4'-P energy: -38.845 bonds (distance) P-C4' energy: -54.009 flat angles C4'-P-C4' energy: -49.723 flat angles P-C4'-P energy: -31.365 tors. eta vs tors. theta energy: -68.063 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: 1 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -812.544789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.544789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.320971 (E_RNA) where: Base-Base interactions energy: -551.907 where: short stacking energy: -240.960 Base-Backbone interact. energy: -0.873 local terms energy: -260.540521 where: bonds (distance) C4'-P energy: -45.729 bonds (distance) P-C4' energy: -48.365 flat angles C4'-P-C4' energy: -51.724 flat angles P-C4'-P energy: -38.006 tors. eta vs tors. theta energy: -76.717 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: 3, replica: 8 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -792.301342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.301342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.442358 (E_RNA) where: Base-Base interactions energy: -546.027 where: short stacking energy: -218.794 Base-Backbone interact. energy: -0.484 local terms energy: -245.931230 where: bonds (distance) C4'-P energy: -43.754 bonds (distance) P-C4' energy: -46.015 flat angles C4'-P-C4' energy: -53.840 flat angles P-C4'-P energy: -35.269 tors. eta vs tors. theta energy: -67.053 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -721.604365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.604365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.489161 (E_RNA) where: Base-Base interactions energy: -487.651 where: short stacking energy: -220.595 Base-Backbone interact. energy: -1.132 local terms energy: -235.706991 where: bonds (distance) C4'-P energy: -42.156 bonds (distance) P-C4' energy: -40.314 flat angles C4'-P-C4' energy: -51.423 flat angles P-C4'-P energy: -29.196 tors. eta vs tors. theta energy: -72.618 Dist. restrs. and SS energy: 2.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -665.391826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.391826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.272914 (E_RNA) where: Base-Base interactions energy: -432.464 where: short stacking energy: -192.851 Base-Backbone interact. energy: -0.259 local terms energy: -233.549414 where: bonds (distance) C4'-P energy: -37.671 bonds (distance) P-C4' energy: -46.419 flat angles C4'-P-C4' energy: -49.488 flat angles P-C4'-P energy: -38.271 tors. eta vs tors. theta energy: -61.700 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: 7 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -658.855769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.855769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.532077 (E_RNA) where: Base-Base interactions energy: -429.401 where: short stacking energy: -184.505 Base-Backbone interact. energy: -0.191 local terms energy: -229.940405 where: bonds (distance) C4'-P energy: -44.573 bonds (distance) P-C4' energy: -49.122 flat angles C4'-P-C4' energy: -45.996 flat angles P-C4'-P energy: -36.525 tors. eta vs tors. theta energy: -53.726 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: 7, replica: 4 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -637.039831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.039831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.992925 (E_RNA) where: Base-Base interactions energy: -424.045 where: short stacking energy: -165.892 Base-Backbone interact. energy: -0.654 local terms energy: -213.294371 where: bonds (distance) C4'-P energy: -38.553 bonds (distance) P-C4' energy: -41.683 flat angles C4'-P-C4' energy: -45.262 flat angles P-C4'-P energy: -34.553 tors. eta vs tors. theta energy: -53.243 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -613.069218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.069218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.636487 (E_RNA) where: Base-Base interactions energy: -425.333 where: short stacking energy: -182.954 Base-Backbone interact. energy: -0.115 local terms energy: -189.187998 where: bonds (distance) C4'-P energy: -34.009 bonds (distance) P-C4' energy: -34.128 flat angles C4'-P-C4' energy: -42.135 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -54.354 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: 9, replica: 9 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -600.016134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.016134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.505141 (E_RNA) where: Base-Base interactions energy: -413.916 where: short stacking energy: -190.965 Base-Backbone interact. energy: -0.251 local terms energy: -187.337713 where: bonds (distance) C4'-P energy: -34.763 bonds (distance) P-C4' energy: -39.436 flat angles C4'-P-C4' energy: -40.780 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -51.299 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: 10, replica: 10 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -570.463405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.463405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.455171 (E_RNA) where: Base-Base interactions energy: -375.809 where: short stacking energy: -178.651 Base-Backbone interact. energy: -0.198 local terms energy: -196.447739 where: bonds (distance) C4'-P energy: -30.787 bonds (distance) P-C4' energy: -39.760 flat angles C4'-P-C4' energy: -45.781 flat angles P-C4'-P energy: -31.542 tors. eta vs tors. theta energy: -48.577 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: 1, replica: 3 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -817.553402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.553402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.528786 (E_RNA) where: Base-Base interactions energy: -583.777 where: short stacking energy: -232.274 Base-Backbone interact. energy: -0.507 local terms energy: -234.244297 where: bonds (distance) C4'-P energy: -47.612 bonds (distance) P-C4' energy: -38.585 flat angles C4'-P-C4' energy: -51.573 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -73.328 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: 1 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -797.974845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.974845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.846104 (E_RNA) where: Base-Base interactions energy: -541.829 where: short stacking energy: -226.326 Base-Backbone interact. energy: -0.190 local terms energy: -256.827954 where: bonds (distance) C4'-P energy: -38.417 bonds (distance) P-C4' energy: -43.361 flat angles C4'-P-C4' energy: -61.328 flat angles P-C4'-P energy: -34.416 tors. eta vs tors. theta energy: -79.307 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: 8 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -786.296320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.296320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.273133 (E_RNA) where: Base-Base interactions energy: -549.930 where: short stacking energy: -238.224 Base-Backbone interact. energy: 1.903 local terms energy: -240.246034 where: bonds (distance) C4'-P energy: -41.155 bonds (distance) P-C4' energy: -44.875 flat angles C4'-P-C4' energy: -49.257 flat angles P-C4'-P energy: -37.352 tors. eta vs tors. theta energy: -67.608 Dist. restrs. and SS energy: 1.977 (S_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: 229 Temperature: 1.050000 Total energy: -727.797826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.797826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.115080 (E_RNA) where: Base-Base interactions energy: -501.847 where: short stacking energy: -216.219 Base-Backbone interact. energy: -0.741 local terms energy: -227.527476 where: bonds (distance) C4'-P energy: -44.258 bonds (distance) P-C4' energy: -40.963 flat angles C4'-P-C4' energy: -42.928 flat angles P-C4'-P energy: -34.272 tors. eta vs tors. theta energy: -65.107 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: 5, replica: 2 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -680.490297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.490297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.080864 (E_RNA) where: Base-Base interactions energy: -448.014 where: short stacking energy: -186.286 Base-Backbone interact. energy: -0.733 local terms energy: -233.333950 where: bonds (distance) C4'-P energy: -41.736 bonds (distance) P-C4' energy: -46.857 flat angles C4'-P-C4' energy: -51.309 flat angles P-C4'-P energy: -31.091 tors. eta vs tors. theta energy: -62.342 Dist. restrs. and SS energy: 1.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -655.047862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.047862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.643902 (E_RNA) where: Base-Base interactions energy: -433.465 where: short stacking energy: -183.839 Base-Backbone interact. energy: 2.966 local terms energy: -225.145139 where: bonds (distance) C4'-P energy: -39.684 bonds (distance) P-C4' energy: -45.080 flat angles C4'-P-C4' energy: -49.353 flat angles P-C4'-P energy: -35.531 tors. eta vs tors. theta energy: -55.497 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -639.739330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.739330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.543174 (E_RNA) where: Base-Base interactions energy: -432.422 where: short stacking energy: -180.650 Base-Backbone interact. energy: -0.919 local terms energy: -207.201456 where: bonds (distance) C4'-P energy: -38.638 bonds (distance) P-C4' energy: -43.916 flat angles C4'-P-C4' energy: -48.079 flat angles P-C4'-P energy: -26.059 tors. eta vs tors. theta energy: -50.508 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: 6 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -633.913244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.913244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.355567 (E_RNA) where: Base-Base interactions energy: -429.323 where: short stacking energy: -192.689 Base-Backbone interact. energy: -0.087 local terms energy: -206.945306 where: bonds (distance) C4'-P energy: -37.906 bonds (distance) P-C4' energy: -45.550 flat angles C4'-P-C4' energy: -42.221 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -61.994 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: 9, replica: 9 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -620.465304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.465304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.963949 (E_RNA) where: Base-Base interactions energy: -418.761 where: short stacking energy: -185.498 Base-Backbone interact. energy: -0.453 local terms energy: -202.750129 where: bonds (distance) C4'-P energy: -44.021 bonds (distance) P-C4' energy: -35.192 flat angles C4'-P-C4' energy: -45.684 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -56.650 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: 10 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -585.322694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.322694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.133826 (E_RNA) where: Base-Base interactions energy: -406.429 where: short stacking energy: -159.699 Base-Backbone interact. energy: -0.419 local terms energy: -180.285484 where: bonds (distance) C4'-P energy: -31.083 bonds (distance) P-C4' energy: -32.857 flat angles C4'-P-C4' energy: -41.909 flat angles P-C4'-P energy: -28.239 tors. eta vs tors. theta energy: -46.197 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: 3 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -827.105903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.105903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.449627 (E_RNA) where: Base-Base interactions energy: -568.068 where: short stacking energy: -225.762 Base-Backbone interact. energy: -0.402 local terms energy: -258.979380 where: bonds (distance) C4'-P energy: -49.721 bonds (distance) P-C4' energy: -51.609 flat angles C4'-P-C4' energy: -56.433 flat angles P-C4'-P energy: -32.330 tors. eta vs tors. theta energy: -68.886 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -806.258395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.258395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.353515 (E_RNA) where: Base-Base interactions energy: -549.014 where: short stacking energy: -227.864 Base-Backbone interact. energy: 1.063 local terms energy: -258.402180 where: bonds (distance) C4'-P energy: -50.355 bonds (distance) P-C4' energy: -47.760 flat angles C4'-P-C4' energy: -53.843 flat angles P-C4'-P energy: -36.396 tors. eta vs tors. theta energy: -70.049 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -778.721984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.721984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.537782 (E_RNA) where: Base-Base interactions energy: -551.915 where: short stacking energy: -235.332 Base-Backbone interact. energy: -0.991 local terms energy: -226.631749 where: bonds (distance) C4'-P energy: -35.117 bonds (distance) P-C4' energy: -32.433 flat angles C4'-P-C4' energy: -54.429 flat angles P-C4'-P energy: -29.615 tors. eta vs tors. theta energy: -75.037 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: 4, replica: 5 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -726.915409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.915409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.376194 (E_RNA) where: Base-Base interactions energy: -483.191 where: short stacking energy: -220.077 Base-Backbone interact. energy: -0.982 local terms energy: -244.202569 where: bonds (distance) C4'-P energy: -46.720 bonds (distance) P-C4' energy: -44.313 flat angles C4'-P-C4' energy: -51.503 flat angles P-C4'-P energy: -38.529 tors. eta vs tors. theta energy: -63.137 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: 5, replica: 7 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -680.444281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.444281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.190062 (E_RNA) where: Base-Base interactions energy: -453.693 where: short stacking energy: -181.806 Base-Backbone interact. energy: -0.969 local terms energy: -227.527264 where: bonds (distance) C4'-P energy: -43.299 bonds (distance) P-C4' energy: -40.231 flat angles C4'-P-C4' energy: -50.953 flat angles P-C4'-P energy: -31.349 tors. eta vs tors. theta energy: -61.695 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: 6, replica: 2 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -651.660063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.660063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.723193 (E_RNA) where: Base-Base interactions energy: -430.359 where: short stacking energy: -192.808 Base-Backbone interact. energy: -0.540 local terms energy: -221.823688 where: bonds (distance) C4'-P energy: -40.504 bonds (distance) P-C4' energy: -45.690 flat angles C4'-P-C4' energy: -45.789 flat angles P-C4'-P energy: -35.203 tors. eta vs tors. theta energy: -54.639 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: 7, replica: 6 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -656.328529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.328529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.339300 (E_RNA) where: Base-Base interactions energy: -431.684 where: short stacking energy: -191.843 Base-Backbone interact. energy: -0.878 local terms energy: -225.777179 where: bonds (distance) C4'-P energy: -42.773 bonds (distance) P-C4' energy: -45.057 flat angles C4'-P-C4' energy: -44.682 flat angles P-C4'-P energy: -31.285 tors. eta vs tors. theta energy: -61.981 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: 4 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -631.855205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.855205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.425685 (E_RNA) where: Base-Base interactions energy: -411.857 where: short stacking energy: -178.260 Base-Backbone interact. energy: -0.654 local terms energy: -219.914752 where: bonds (distance) C4'-P energy: -42.702 bonds (distance) P-C4' energy: -34.742 flat angles C4'-P-C4' energy: -52.137 flat angles P-C4'-P energy: -33.431 tors. eta vs tors. theta energy: -56.903 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: 9, replica: 10 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -582.963406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.963406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.838883 (E_RNA) where: Base-Base interactions energy: -389.898 where: short stacking energy: -162.303 Base-Backbone interact. energy: -1.414 local terms energy: -192.526571 where: bonds (distance) C4'-P energy: -44.156 bonds (distance) P-C4' energy: -36.915 flat angles C4'-P-C4' energy: -46.671 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -41.162 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: 10, replica: 9 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -569.884495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.884495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.455132 (E_RNA) where: Base-Base interactions energy: -393.752 where: short stacking energy: -156.433 Base-Backbone interact. energy: -0.734 local terms energy: -176.969147 where: bonds (distance) C4'-P energy: -36.458 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -41.257 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -47.447 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: 1, replica: 3 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -830.500243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.500243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.298119 (E_RNA) where: Base-Base interactions energy: -578.853 where: short stacking energy: -235.821 Base-Backbone interact. energy: -0.674 local terms energy: -252.770312 where: bonds (distance) C4'-P energy: -47.196 bonds (distance) P-C4' energy: -49.456 flat angles C4'-P-C4' energy: -48.099 flat angles P-C4'-P energy: -36.051 tors. eta vs tors. theta energy: -71.968 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: 2, replica: 8 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -798.564361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.564361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.554738 (E_RNA) where: Base-Base interactions energy: -535.701 where: short stacking energy: -224.743 Base-Backbone interact. energy: -2.934 local terms energy: -260.919327 where: bonds (distance) C4'-P energy: -49.094 bonds (distance) P-C4' energy: -49.674 flat angles C4'-P-C4' energy: -51.498 flat angles P-C4'-P energy: -39.137 tors. eta vs tors. theta energy: -71.516 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: 3, replica: 1 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -767.290758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.290758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.106486 (E_RNA) where: Base-Base interactions energy: -530.461 where: short stacking energy: -220.442 Base-Backbone interact. energy: -1.048 local terms energy: -237.597580 where: bonds (distance) C4'-P energy: -36.885 bonds (distance) P-C4' energy: -46.473 flat angles C4'-P-C4' energy: -47.778 flat angles P-C4'-P energy: -31.007 tors. eta vs tors. theta energy: -75.456 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: 4, replica: 7 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -717.531272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.531272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.588136 (E_RNA) where: Base-Base interactions energy: -488.394 where: short stacking energy: -217.859 Base-Backbone interact. energy: -0.782 local terms energy: -229.412436 where: bonds (distance) C4'-P energy: -54.993 bonds (distance) P-C4' energy: -36.113 flat angles C4'-P-C4' energy: -44.842 flat angles P-C4'-P energy: -33.024 tors. eta vs tors. theta energy: -60.440 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: 5 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -671.897223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.897223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.696604 (E_RNA) where: Base-Base interactions energy: -455.982 where: short stacking energy: -197.743 Base-Backbone interact. energy: -0.043 local terms energy: -218.671547 where: bonds (distance) C4'-P energy: -36.507 bonds (distance) P-C4' energy: -49.592 flat angles C4'-P-C4' energy: -47.633 flat angles P-C4'-P energy: -30.095 tors. eta vs tors. theta energy: -54.845 Dist. restrs. and SS energy: 2.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -658.549665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.549665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.227578 (E_RNA) where: Base-Base interactions energy: -448.674 where: short stacking energy: -210.776 Base-Backbone interact. energy: -0.554 local terms energy: -209.999309 where: bonds (distance) C4'-P energy: -33.740 bonds (distance) P-C4' energy: -44.798 flat angles C4'-P-C4' energy: -48.186 flat angles P-C4'-P energy: -27.884 tors. eta vs tors. theta energy: -55.391 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: 7, replica: 6 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -616.479669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.479669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.716047 (E_RNA) where: Base-Base interactions energy: -415.105 where: short stacking energy: -189.583 Base-Backbone interact. energy: -0.170 local terms energy: -203.441170 where: bonds (distance) C4'-P energy: -40.910 bonds (distance) P-C4' energy: -37.483 flat angles C4'-P-C4' energy: -49.325 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -50.653 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: 8, replica: 4 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -624.278923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.278923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.904403 (E_RNA) where: Base-Base interactions energy: -432.988 where: short stacking energy: -171.760 Base-Backbone interact. energy: 2.332 local terms energy: -194.247755 where: bonds (distance) C4'-P energy: -37.817 bonds (distance) P-C4' energy: -39.968 flat angles C4'-P-C4' energy: -39.252 flat angles P-C4'-P energy: -28.134 tors. eta vs tors. theta energy: -49.077 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: 10 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -596.004159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.004159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.597686 (E_RNA) where: Base-Base interactions energy: -400.954 where: short stacking energy: -170.762 Base-Backbone interact. energy: -0.313 local terms energy: -196.331011 where: bonds (distance) C4'-P energy: -31.400 bonds (distance) P-C4' energy: -41.480 flat angles C4'-P-C4' energy: -47.456 flat angles P-C4'-P energy: -29.144 tors. eta vs tors. theta energy: -46.850 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: 10, replica: 9 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -531.830188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.830188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.809600 (E_RNA) where: Base-Base interactions energy: -360.841 where: short stacking energy: -134.650 Base-Backbone interact. energy: -1.666 local terms energy: -170.302861 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -42.212 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -29.833 tors. eta vs tors. theta energy: -37.705 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -824.547400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.547400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.539275 (E_RNA) where: Base-Base interactions energy: -574.507 where: short stacking energy: -233.304 Base-Backbone interact. energy: -1.206 local terms energy: -249.826639 where: bonds (distance) C4'-P energy: -43.931 bonds (distance) P-C4' energy: -51.904 flat angles C4'-P-C4' energy: -48.992 flat angles P-C4'-P energy: -31.335 tors. eta vs tors. theta energy: -73.664 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: 2, replica: 8 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -804.054648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.054648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.394704 (E_RNA) where: Base-Base interactions energy: -551.334 where: short stacking energy: -240.287 Base-Backbone interact. energy: -0.173 local terms energy: -252.887037 where: bonds (distance) C4'-P energy: -52.200 bonds (distance) P-C4' energy: -44.117 flat angles C4'-P-C4' energy: -58.478 flat angles P-C4'-P energy: -26.362 tors. eta vs tors. theta energy: -71.730 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -774.075429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.075429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.691149 (E_RNA) where: Base-Base interactions energy: -517.634 where: short stacking energy: -217.528 Base-Backbone interact. energy: -0.787 local terms energy: -257.270801 where: bonds (distance) C4'-P energy: -42.566 bonds (distance) P-C4' energy: -46.674 flat angles C4'-P-C4' energy: -54.636 flat angles P-C4'-P energy: -40.208 tors. eta vs tors. theta energy: -73.187 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: 4, replica: 7 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -743.593769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.593769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.539481 (E_RNA) where: Base-Base interactions energy: -497.756 where: short stacking energy: -215.364 Base-Backbone interact. energy: -0.358 local terms energy: -246.425650 where: bonds (distance) C4'-P energy: -38.368 bonds (distance) P-C4' energy: -51.709 flat angles C4'-P-C4' energy: -54.798 flat angles P-C4'-P energy: -36.515 tors. eta vs tors. theta energy: -65.035 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -655.285817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.285817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.177742 (E_RNA) where: Base-Base interactions energy: -427.341 where: short stacking energy: -174.115 Base-Backbone interact. energy: -0.974 local terms energy: -227.863212 where: bonds (distance) C4'-P energy: -46.697 bonds (distance) P-C4' energy: -37.484 flat angles C4'-P-C4' energy: -57.383 flat angles P-C4'-P energy: -30.116 tors. eta vs tors. theta energy: -56.183 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -660.283827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.283827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.743192 (E_RNA) where: Base-Base interactions energy: -433.259 where: short stacking energy: -204.051 Base-Backbone interact. energy: -0.153 local terms energy: -228.330731 where: bonds (distance) C4'-P energy: -38.133 bonds (distance) P-C4' energy: -42.671 flat angles C4'-P-C4' energy: -55.198 flat angles P-C4'-P energy: -30.558 tors. eta vs tors. theta energy: -61.771 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: 7, replica: 4 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -637.447742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.447742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.418156 (E_RNA) where: Base-Base interactions energy: -433.653 where: short stacking energy: -186.508 Base-Backbone interact. energy: 0.622 local terms energy: -205.387688 where: bonds (distance) C4'-P energy: -30.455 bonds (distance) P-C4' energy: -35.928 flat angles C4'-P-C4' energy: -56.027 flat angles P-C4'-P energy: -27.701 tors. eta vs tors. theta energy: -55.277 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -630.300310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.300310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.457362 (E_RNA) where: Base-Base interactions energy: -410.948 where: short stacking energy: -170.677 Base-Backbone interact. energy: -0.758 local terms energy: -219.750885 where: bonds (distance) C4'-P energy: -40.967 bonds (distance) P-C4' energy: -52.907 flat angles C4'-P-C4' energy: -47.575 flat angles P-C4'-P energy: -26.077 tors. eta vs tors. theta energy: -52.225 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: 9, replica: 10 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -585.300981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.300981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.429665 (E_RNA) where: Base-Base interactions energy: -383.010 where: short stacking energy: -160.732 Base-Backbone interact. energy: -0.337 local terms energy: -203.082755 where: bonds (distance) C4'-P energy: -40.825 bonds (distance) P-C4' energy: -45.339 flat angles C4'-P-C4' energy: -45.042 flat angles P-C4'-P energy: -28.079 tors. eta vs tors. theta energy: -43.798 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: 10, replica: 9 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -568.431997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.431997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.441995 (E_RNA) where: Base-Base interactions energy: -397.092 where: short stacking energy: -169.200 Base-Backbone interact. energy: -0.675 local terms energy: -172.675018 where: bonds (distance) C4'-P energy: -28.949 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -41.189 flat angles P-C4'-P energy: -31.044 tors. eta vs tors. theta energy: -44.556 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: 1, replica: 3 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -839.806078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.806078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.110358 (E_RNA) where: Base-Base interactions energy: -583.152 where: short stacking energy: -244.189 Base-Backbone interact. energy: -1.039 local terms energy: -255.919586 where: bonds (distance) C4'-P energy: -44.852 bonds (distance) P-C4' energy: -48.144 flat angles C4'-P-C4' energy: -52.757 flat angles P-C4'-P energy: -35.366 tors. eta vs tors. theta energy: -74.800 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: 2, replica: 1 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -801.810692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.810692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.467205 (E_RNA) where: Base-Base interactions energy: -545.401 where: short stacking energy: -239.016 Base-Backbone interact. energy: -1.492 local terms energy: -255.574021 where: bonds (distance) C4'-P energy: -45.257 bonds (distance) P-C4' energy: -54.677 flat angles C4'-P-C4' energy: -51.790 flat angles P-C4'-P energy: -33.859 tors. eta vs tors. theta energy: -69.990 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: 3, replica: 8 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -794.002850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.002850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.675035 (E_RNA) where: Base-Base interactions energy: -543.792 where: short stacking energy: -234.402 Base-Backbone interact. energy: -1.318 local terms energy: -249.564792 where: bonds (distance) C4'-P energy: -46.410 bonds (distance) P-C4' energy: -42.844 flat angles C4'-P-C4' energy: -58.065 flat angles P-C4'-P energy: -34.944 tors. eta vs tors. theta energy: -67.302 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: 4, replica: 7 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -715.391259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.391259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.016379 (E_RNA) where: Base-Base interactions energy: -482.373 where: short stacking energy: -197.699 Base-Backbone interact. energy: 0.645 local terms energy: -234.287795 where: bonds (distance) C4'-P energy: -40.001 bonds (distance) P-C4' energy: -45.128 flat angles C4'-P-C4' energy: -51.771 flat angles P-C4'-P energy: -35.064 tors. eta vs tors. theta energy: -62.324 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: 5, replica: 2 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -694.379683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.379683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.660607 (E_RNA) where: Base-Base interactions energy: -467.119 where: short stacking energy: -224.283 Base-Backbone interact. energy: -0.339 local terms energy: -228.202639 where: bonds (distance) C4'-P energy: -38.444 bonds (distance) P-C4' energy: -44.099 flat angles C4'-P-C4' energy: -45.228 flat angles P-C4'-P energy: -28.119 tors. eta vs tors. theta energy: -72.312 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: 6, replica: 5 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -656.189456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.189456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.514135 (E_RNA) where: Base-Base interactions energy: -423.804 where: short stacking energy: -198.271 Base-Backbone interact. energy: 0.632 local terms energy: -236.342223 where: bonds (distance) C4'-P energy: -45.376 bonds (distance) P-C4' energy: -40.421 flat angles C4'-P-C4' energy: -48.661 flat angles P-C4'-P energy: -37.400 tors. eta vs tors. theta energy: -64.484 Dist. restrs. and SS energy: 3.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -648.075009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.075009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.326227 (E_RNA) where: Base-Base interactions energy: -438.871 where: short stacking energy: -165.037 Base-Backbone interact. energy: -0.910 local terms energy: -209.545146 where: bonds (distance) C4'-P energy: -41.055 bonds (distance) P-C4' energy: -47.443 flat angles C4'-P-C4' energy: -35.319 flat angles P-C4'-P energy: -31.456 tors. eta vs tors. theta energy: -54.272 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: 8, replica: 10 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -610.019102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.019102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.247963 (E_RNA) where: Base-Base interactions energy: -397.525 where: short stacking energy: -163.584 Base-Backbone interact. energy: -1.065 local terms energy: -212.658067 where: bonds (distance) C4'-P energy: -46.051 bonds (distance) P-C4' energy: -40.177 flat angles C4'-P-C4' energy: -46.764 flat angles P-C4'-P energy: -30.800 tors. eta vs tors. theta energy: -48.867 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: 233 Temperature: 1.300000 Total energy: -601.753089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.753089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.743289 (E_RNA) where: Base-Base interactions energy: -406.233 where: short stacking energy: -168.875 Base-Backbone interact. energy: 0.326 local terms energy: -196.836255 where: bonds (distance) C4'-P energy: -38.224 bonds (distance) P-C4' energy: -36.555 flat angles C4'-P-C4' energy: -41.965 flat angles P-C4'-P energy: -29.404 tors. eta vs tors. theta energy: -50.689 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: 9 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -560.812233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.812233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.453634 (E_RNA) where: Base-Base interactions energy: -381.186 where: short stacking energy: -154.692 Base-Backbone interact. energy: -2.233 local terms energy: -178.034454 where: bonds (distance) C4'-P energy: -39.210 bonds (distance) P-C4' energy: -39.474 flat angles C4'-P-C4' energy: -41.081 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -37.630 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: 1, replica: 3 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -824.267106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.267106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.746172 (E_RNA) where: Base-Base interactions energy: -576.081 where: short stacking energy: -240.651 Base-Backbone interact. energy: -0.270 local terms energy: -248.394587 where: bonds (distance) C4'-P energy: -51.491 bonds (distance) P-C4' energy: -41.263 flat angles C4'-P-C4' energy: -50.929 flat angles P-C4'-P energy: -31.645 tors. eta vs tors. theta energy: -73.067 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -792.243113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.243113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.779711 (E_RNA) where: Base-Base interactions energy: -559.359 where: short stacking energy: -219.244 Base-Backbone interact. energy: 0.854 local terms energy: -234.274761 where: bonds (distance) C4'-P energy: -45.103 bonds (distance) P-C4' energy: -43.786 flat angles C4'-P-C4' energy: -44.279 flat angles P-C4'-P energy: -32.291 tors. eta vs tors. theta energy: -68.816 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -789.279507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.279507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.939166 (E_RNA) where: Base-Base interactions energy: -534.573 where: short stacking energy: -217.467 Base-Backbone interact. energy: -1.658 local terms energy: -253.708260 where: bonds (distance) C4'-P energy: -51.728 bonds (distance) P-C4' energy: -50.973 flat angles C4'-P-C4' energy: -50.013 flat angles P-C4'-P energy: -36.248 tors. eta vs tors. theta energy: -64.746 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: 4, replica: 7 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -773.408268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.408268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.549042 (E_RNA) where: Base-Base interactions energy: -522.291 where: short stacking energy: -225.174 Base-Backbone interact. energy: -0.362 local terms energy: -251.895418 where: bonds (distance) C4'-P energy: -48.498 bonds (distance) P-C4' energy: -47.755 flat angles C4'-P-C4' energy: -49.405 flat angles P-C4'-P energy: -31.693 tors. eta vs tors. theta energy: -74.544 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: 5, replica: 5 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -670.942505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.942505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.233078 (E_RNA) where: Base-Base interactions energy: -461.739 where: short stacking energy: -198.581 Base-Backbone interact. energy: 0.739 local terms energy: -210.233206 where: bonds (distance) C4'-P energy: -42.014 bonds (distance) P-C4' energy: -45.472 flat angles C4'-P-C4' energy: -41.755 flat angles P-C4'-P energy: -34.110 tors. eta vs tors. theta energy: -46.883 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: 6, replica: 2 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -644.947488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.947488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.431674 (E_RNA) where: Base-Base interactions energy: -428.848 where: short stacking energy: -188.426 Base-Backbone interact. energy: -0.452 local terms energy: -217.131780 where: bonds (distance) C4'-P energy: -38.901 bonds (distance) P-C4' energy: -45.434 flat angles C4'-P-C4' energy: -45.360 flat angles P-C4'-P energy: -33.515 tors. eta vs tors. theta energy: -53.921 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -625.688869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.688869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.951355 (E_RNA) where: Base-Base interactions energy: -422.329 where: short stacking energy: -177.599 Base-Backbone interact. energy: -0.837 local terms energy: -202.785351 where: bonds (distance) C4'-P energy: -38.416 bonds (distance) P-C4' energy: -36.151 flat angles C4'-P-C4' energy: -36.199 flat angles P-C4'-P energy: -36.062 tors. eta vs tors. theta energy: -55.957 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: 8, replica: 4 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -618.131166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.131166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.007233 (E_RNA) where: Base-Base interactions energy: -421.547 where: short stacking energy: -179.977 Base-Backbone interact. energy: 1.705 local terms energy: -200.165093 where: bonds (distance) C4'-P energy: -36.765 bonds (distance) P-C4' energy: -36.184 flat angles C4'-P-C4' energy: -47.056 flat angles P-C4'-P energy: -31.910 tors. eta vs tors. theta energy: -48.250 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: 9, replica: 6 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -603.073660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.073660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.974770 (E_RNA) where: Base-Base interactions energy: -416.206 where: short stacking energy: -184.451 Base-Backbone interact. energy: -1.101 local terms energy: -186.668200 where: bonds (distance) C4'-P energy: -32.713 bonds (distance) P-C4' energy: -38.954 flat angles C4'-P-C4' energy: -45.935 flat angles P-C4'-P energy: -11.040 tors. eta vs tors. theta energy: -58.026 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: 10, replica: 9 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -583.804101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.804101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.971075 (E_RNA) where: Base-Base interactions energy: -392.101 where: short stacking energy: -150.301 Base-Backbone interact. energy: 1.499 local terms energy: -194.368806 where: bonds (distance) C4'-P energy: -35.476 bonds (distance) P-C4' energy: -38.302 flat angles C4'-P-C4' energy: -46.777 flat angles P-C4'-P energy: -29.135 tors. eta vs tors. theta energy: -44.679 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -824.140050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.140050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.162859 (E_RNA) where: Base-Base interactions energy: -564.420 where: short stacking energy: -230.253 Base-Backbone interact. energy: -0.215 local terms energy: -260.527651 where: bonds (distance) C4'-P energy: -49.344 bonds (distance) P-C4' energy: -52.543 flat angles C4'-P-C4' energy: -45.293 flat angles P-C4'-P energy: -38.240 tors. eta vs tors. theta energy: -75.108 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: 235 Temperature: 0.950000 Total energy: -789.220722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.220722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.811817 (E_RNA) where: Base-Base interactions energy: -544.254 where: short stacking energy: -229.260 Base-Backbone interact. energy: -2.124 local terms energy: -243.434102 where: bonds (distance) C4'-P energy: -45.978 bonds (distance) P-C4' energy: -43.487 flat angles C4'-P-C4' energy: -56.242 flat angles P-C4'-P energy: -34.764 tors. eta vs tors. theta energy: -62.964 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: 8 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -781.382148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.382148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.859331 (E_RNA) where: Base-Base interactions energy: -538.587 where: short stacking energy: -224.954 Base-Backbone interact. energy: -0.136 local terms energy: -243.136373 where: bonds (distance) C4'-P energy: -41.438 bonds (distance) P-C4' energy: -48.918 flat angles C4'-P-C4' energy: -51.195 flat angles P-C4'-P energy: -30.078 tors. eta vs tors. theta energy: -71.507 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -758.444945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.444945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.150267 (E_RNA) where: Base-Base interactions energy: -506.578 where: short stacking energy: -212.416 Base-Backbone interact. energy: -1.221 local terms energy: -252.351699 where: bonds (distance) C4'-P energy: -50.049 bonds (distance) P-C4' energy: -48.941 flat angles C4'-P-C4' energy: -52.748 flat angles P-C4'-P energy: -29.550 tors. eta vs tors. theta energy: -71.063 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: 5 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -676.922000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.922000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.696794 (E_RNA) where: Base-Base interactions energy: -457.023 where: short stacking energy: -206.441 Base-Backbone interact. energy: 1.329 local terms energy: -223.003440 where: bonds (distance) C4'-P energy: -45.547 bonds (distance) P-C4' energy: -38.067 flat angles C4'-P-C4' energy: -45.287 flat angles P-C4'-P energy: -32.702 tors. eta vs tors. theta energy: -61.400 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -652.583583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.583583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.216428 (E_RNA) where: Base-Base interactions energy: -428.158 where: short stacking energy: -198.689 Base-Backbone interact. energy: -0.151 local terms energy: -224.906909 where: bonds (distance) C4'-P energy: -48.163 bonds (distance) P-C4' energy: -36.439 flat angles C4'-P-C4' energy: -46.788 flat angles P-C4'-P energy: -28.224 tors. eta vs tors. theta energy: -65.293 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: 7, replica: 10 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -624.039310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.039310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.370071 (E_RNA) where: Base-Base interactions energy: -414.420 where: short stacking energy: -183.334 Base-Backbone interact. energy: -1.573 local terms energy: -209.377210 where: bonds (distance) C4'-P energy: -36.636 bonds (distance) P-C4' energy: -46.633 flat angles C4'-P-C4' energy: -43.888 flat angles P-C4'-P energy: -30.794 tors. eta vs tors. theta energy: -51.427 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: 4 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -598.175218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.175218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.999601 (E_RNA) where: Base-Base interactions energy: -391.289 where: short stacking energy: -172.394 Base-Backbone interact. energy: 0.361 local terms energy: -209.072148 where: bonds (distance) C4'-P energy: -49.147 bonds (distance) P-C4' energy: -42.679 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -30.287 tors. eta vs tors. theta energy: -54.604 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: 9, replica: 6 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -594.108336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.108336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.237086 (E_RNA) where: Base-Base interactions energy: -405.691 where: short stacking energy: -168.582 Base-Backbone interact. energy: -0.460 local terms energy: -189.085827 where: bonds (distance) C4'-P energy: -29.774 bonds (distance) P-C4' energy: -42.903 flat angles C4'-P-C4' energy: -45.050 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -49.305 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: 10, replica: 9 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -579.196210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.196210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.495194 (E_RNA) where: Base-Base interactions energy: -395.706 where: short stacking energy: -171.469 Base-Backbone interact. energy: 0.074 local terms energy: -184.862844 where: bonds (distance) C4'-P energy: -40.735 bonds (distance) P-C4' energy: -36.570 flat angles C4'-P-C4' energy: -43.053 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -44.628 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -827.628443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.628443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.802985 (E_RNA) where: Base-Base interactions energy: -566.697 where: short stacking energy: -235.627 Base-Backbone interact. energy: -0.939 local terms energy: -260.167357 where: bonds (distance) C4'-P energy: -54.282 bonds (distance) P-C4' energy: -37.222 flat angles C4'-P-C4' energy: -51.432 flat angles P-C4'-P energy: -43.190 tors. eta vs tors. theta energy: -74.041 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -809.970352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.970352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.825804 (E_RNA) where: Base-Base interactions energy: -556.815 where: short stacking energy: -229.183 Base-Backbone interact. energy: -1.415 local terms energy: -252.595230 where: bonds (distance) C4'-P energy: -48.923 bonds (distance) P-C4' energy: -41.024 flat angles C4'-P-C4' energy: -54.947 flat angles P-C4'-P energy: -38.376 tors. eta vs tors. theta energy: -69.325 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: 8 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -781.107363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.107363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.536344 (E_RNA) where: Base-Base interactions energy: -549.042 where: short stacking energy: -228.037 Base-Backbone interact. energy: -0.414 local terms energy: -232.080071 where: bonds (distance) C4'-P energy: -41.033 bonds (distance) P-C4' energy: -43.157 flat angles C4'-P-C4' energy: -52.996 flat angles P-C4'-P energy: -28.486 tors. eta vs tors. theta energy: -66.409 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: 4, replica: 7 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -776.014870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.014870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.058682 (E_RNA) where: Base-Base interactions energy: -533.179 where: short stacking energy: -215.682 Base-Backbone interact. energy: -0.468 local terms energy: -243.411691 where: bonds (distance) C4'-P energy: -46.236 bonds (distance) P-C4' energy: -43.169 flat angles C4'-P-C4' energy: -50.495 flat angles P-C4'-P energy: -34.972 tors. eta vs tors. theta energy: -68.538 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: 5, replica: 2 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -695.289753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.289753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.002480 (E_RNA) where: Base-Base interactions energy: -462.136 where: short stacking energy: -209.632 Base-Backbone interact. energy: 1.369 local terms energy: -235.235688 where: bonds (distance) C4'-P energy: -47.186 bonds (distance) P-C4' energy: -40.316 flat angles C4'-P-C4' energy: -51.867 flat angles P-C4'-P energy: -36.194 tors. eta vs tors. theta energy: -59.673 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: 6, replica: 5 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -653.709778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.709778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.252481 (E_RNA) where: Base-Base interactions energy: -433.200 where: short stacking energy: -202.418 Base-Backbone interact. energy: -0.404 local terms energy: -221.648228 where: bonds (distance) C4'-P energy: -42.324 bonds (distance) P-C4' energy: -39.272 flat angles C4'-P-C4' energy: -49.843 flat angles P-C4'-P energy: -27.373 tors. eta vs tors. theta energy: -62.836 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: 7, replica: 10 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -619.719538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.719538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.600344 (E_RNA) where: Base-Base interactions energy: -423.829 where: short stacking energy: -187.104 Base-Backbone interact. energy: 0.634 local terms energy: -197.405807 where: bonds (distance) C4'-P energy: -46.773 bonds (distance) P-C4' energy: -42.407 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -54.292 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: 8, replica: 4 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -607.111691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.111691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.576706 (E_RNA) where: Base-Base interactions energy: -405.147 where: short stacking energy: -166.617 Base-Backbone interact. energy: -0.708 local terms energy: -203.722312 where: bonds (distance) C4'-P energy: -38.814 bonds (distance) P-C4' energy: -48.261 flat angles C4'-P-C4' energy: -42.102 flat angles P-C4'-P energy: -28.432 tors. eta vs tors. theta energy: -46.113 Dist. restrs. and SS energy: 2.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -580.935278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.935278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.298194 (E_RNA) where: Base-Base interactions energy: -391.755 where: short stacking energy: -169.029 Base-Backbone interact. energy: 0.003 local terms energy: -190.545713 where: bonds (distance) C4'-P energy: -36.524 bonds (distance) P-C4' energy: -31.088 flat angles C4'-P-C4' energy: -46.181 flat angles P-C4'-P energy: -31.692 tors. eta vs tors. theta energy: -45.061 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: 6 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -570.687223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.687223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.553575 (E_RNA) where: Base-Base interactions energy: -377.952 where: short stacking energy: -164.423 Base-Backbone interact. energy: -0.625 local terms energy: -195.976561 where: bonds (distance) C4'-P energy: -39.139 bonds (distance) P-C4' energy: -39.848 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -29.656 tors. eta vs tors. theta energy: -54.985 Dist. restrs. and SS energy: 3.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -832.059200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.059200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.840347 (E_RNA) where: Base-Base interactions energy: -576.296 where: short stacking energy: -248.776 Base-Backbone interact. energy: 0.336 local terms energy: -256.879683 where: bonds (distance) C4'-P energy: -40.152 bonds (distance) P-C4' energy: -46.864 flat angles C4'-P-C4' energy: -51.670 flat angles P-C4'-P energy: -36.969 tors. eta vs tors. theta energy: -81.224 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: 2, replica: 1 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -820.034969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.034969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.379339 (E_RNA) where: Base-Base interactions energy: -570.902 where: short stacking energy: -235.989 Base-Backbone interact. energy: -2.510 local terms energy: -247.967172 where: bonds (distance) C4'-P energy: -41.380 bonds (distance) P-C4' energy: -45.115 flat angles C4'-P-C4' energy: -48.455 flat angles P-C4'-P energy: -40.782 tors. eta vs tors. theta energy: -72.234 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: 3, replica: 8 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -779.015835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.015835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.887631 (E_RNA) where: Base-Base interactions energy: -534.263 where: short stacking energy: -224.132 Base-Backbone interact. energy: -0.106 local terms energy: -245.518695 where: bonds (distance) C4'-P energy: -43.941 bonds (distance) P-C4' energy: -47.568 flat angles C4'-P-C4' energy: -52.931 flat angles P-C4'-P energy: -29.409 tors. eta vs tors. theta energy: -71.669 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: 4, replica: 7 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -776.968049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.968049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.016525 (E_RNA) where: Base-Base interactions energy: -540.967 where: short stacking energy: -222.744 Base-Backbone interact. energy: -0.769 local terms energy: -237.280134 where: bonds (distance) C4'-P energy: -47.079 bonds (distance) P-C4' energy: -38.389 flat angles C4'-P-C4' energy: -49.774 flat angles P-C4'-P energy: -29.829 tors. eta vs tors. theta energy: -72.210 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: 5, replica: 2 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -664.701099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.701099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.866482 (E_RNA) where: Base-Base interactions energy: -456.793 where: short stacking energy: -205.786 Base-Backbone interact. energy: -0.200 local terms energy: -207.872814 where: bonds (distance) C4'-P energy: -41.528 bonds (distance) P-C4' energy: -37.479 flat angles C4'-P-C4' energy: -38.716 flat angles P-C4'-P energy: -26.734 tors. eta vs tors. theta energy: -63.415 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -641.646761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.646761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.542352 (E_RNA) where: Base-Base interactions energy: -417.743 where: short stacking energy: -183.691 Base-Backbone interact. energy: -0.043 local terms energy: -225.756399 where: bonds (distance) C4'-P energy: -48.385 bonds (distance) P-C4' energy: -49.065 flat angles C4'-P-C4' energy: -45.802 flat angles P-C4'-P energy: -27.339 tors. eta vs tors. theta energy: -55.166 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: 7, replica: 5 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -641.893831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.893831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.410807 (E_RNA) where: Base-Base interactions energy: -429.905 where: short stacking energy: -181.177 Base-Backbone interact. energy: -0.265 local terms energy: -213.241422 where: bonds (distance) C4'-P energy: -42.507 bonds (distance) P-C4' energy: -41.020 flat angles C4'-P-C4' energy: -44.782 flat angles P-C4'-P energy: -29.022 tors. eta vs tors. theta energy: -55.911 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: 237 Temperature: 1.250000 Total energy: -620.068521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.068521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.609382 (E_RNA) where: Base-Base interactions energy: -410.478 where: short stacking energy: -174.734 Base-Backbone interact. energy: 0.286 local terms energy: -211.418155 where: bonds (distance) C4'-P energy: -38.362 bonds (distance) P-C4' energy: -45.750 flat angles C4'-P-C4' energy: -41.824 flat angles P-C4'-P energy: -33.887 tors. eta vs tors. theta energy: -51.596 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: 9, replica: 9 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -607.984479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.984479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.798500 (E_RNA) where: Base-Base interactions energy: -412.663 where: short stacking energy: -183.988 Base-Backbone interact. energy: 2.456 local terms energy: -200.591993 where: bonds (distance) C4'-P energy: -42.336 bonds (distance) P-C4' energy: -32.652 flat angles C4'-P-C4' energy: -46.067 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -58.501 Dist. restrs. and SS energy: 2.814 (S_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: 237 Temperature: 1.350000 Total energy: -577.194699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.194699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.097377 (E_RNA) where: Base-Base interactions energy: -390.281 where: short stacking energy: -177.978 Base-Backbone interact. energy: 3.666 local terms energy: -191.482340 where: bonds (distance) C4'-P energy: -35.492 bonds (distance) P-C4' energy: -37.044 flat angles C4'-P-C4' energy: -40.763 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -53.927 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: 1, replica: 3 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -827.511781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.511781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.002486 (E_RNA) where: Base-Base interactions energy: -584.087 where: short stacking energy: -233.872 Base-Backbone interact. energy: -0.434 local terms energy: -243.481393 where: bonds (distance) C4'-P energy: -39.976 bonds (distance) P-C4' energy: -51.229 flat angles C4'-P-C4' energy: -44.131 flat angles P-C4'-P energy: -35.993 tors. eta vs tors. theta energy: -72.152 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -806.365874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.365874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.191300 (E_RNA) where: Base-Base interactions energy: -550.916 where: short stacking energy: -229.694 Base-Backbone interact. energy: -2.451 local terms energy: -253.823767 where: bonds (distance) C4'-P energy: -50.497 bonds (distance) P-C4' energy: -47.666 flat angles C4'-P-C4' energy: -45.519 flat angles P-C4'-P energy: -39.302 tors. eta vs tors. theta energy: -70.841 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -799.823532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.823532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.909084 (E_RNA) where: Base-Base interactions energy: -539.501 where: short stacking energy: -233.103 Base-Backbone interact. energy: 2.269 local terms energy: -263.677374 where: bonds (distance) C4'-P energy: -45.495 bonds (distance) P-C4' energy: -55.601 flat angles C4'-P-C4' energy: -55.394 flat angles P-C4'-P energy: -35.432 tors. eta vs tors. theta energy: -71.754 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: 238 Temperature: 1.050000 Total energy: -779.717631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.717631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.178127 (E_RNA) where: Base-Base interactions energy: -551.495 where: short stacking energy: -229.007 Base-Backbone interact. energy: -0.191 local terms energy: -229.492223 where: bonds (distance) C4'-P energy: -38.710 bonds (distance) P-C4' energy: -44.097 flat angles C4'-P-C4' energy: -52.478 flat angles P-C4'-P energy: -26.795 tors. eta vs tors. theta energy: -67.412 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: 5, replica: 10 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -657.555044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.555044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.167483 (E_RNA) where: Base-Base interactions energy: -438.599 where: short stacking energy: -204.044 Base-Backbone interact. energy: 1.383 local terms energy: -221.951169 where: bonds (distance) C4'-P energy: -42.878 bonds (distance) P-C4' energy: -47.581 flat angles C4'-P-C4' energy: -40.158 flat angles P-C4'-P energy: -35.379 tors. eta vs tors. theta energy: -55.955 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: 2 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -671.326026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.326026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.212045 (E_RNA) where: Base-Base interactions energy: -451.946 where: short stacking energy: -191.636 Base-Backbone interact. energy: -0.963 local terms energy: -219.302992 where: bonds (distance) C4'-P energy: -31.655 bonds (distance) P-C4' energy: -43.161 flat angles C4'-P-C4' energy: -54.158 flat angles P-C4'-P energy: -33.123 tors. eta vs tors. theta energy: -57.206 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: 238 Temperature: 1.200000 Total energy: -623.964140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.964140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.480856 (E_RNA) where: Base-Base interactions energy: -411.984 where: short stacking energy: -171.298 Base-Backbone interact. energy: -1.392 local terms energy: -212.104096 where: bonds (distance) C4'-P energy: -41.104 bonds (distance) P-C4' energy: -47.945 flat angles C4'-P-C4' energy: -47.423 flat angles P-C4'-P energy: -31.136 tors. eta vs tors. theta energy: -44.497 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: 5 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -610.959509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.959509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.133050 (E_RNA) where: Base-Base interactions energy: -423.492 where: short stacking energy: -176.206 Base-Backbone interact. energy: -1.784 local terms energy: -185.857078 where: bonds (distance) C4'-P energy: -44.391 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -39.425 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -51.286 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: 9, replica: 6 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -599.236913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.236913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.645020 (E_RNA) where: Base-Base interactions energy: -404.761 where: short stacking energy: -159.989 Base-Backbone interact. energy: -0.452 local terms energy: -194.432515 where: bonds (distance) C4'-P energy: -33.263 bonds (distance) P-C4' energy: -45.024 flat angles C4'-P-C4' energy: -46.418 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -47.374 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -573.740964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.740964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.082577 (E_RNA) where: Base-Base interactions energy: -377.513 where: short stacking energy: -161.195 Base-Backbone interact. energy: -1.090 local terms energy: -196.478999 where: bonds (distance) C4'-P energy: -31.253 bonds (distance) P-C4' energy: -47.304 flat angles C4'-P-C4' energy: -43.838 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -49.209 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: 3 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -835.867304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.867304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.577088 (E_RNA) where: Base-Base interactions energy: -576.023 where: short stacking energy: -238.939 Base-Backbone interact. energy: -1.387 local terms energy: -259.166918 where: bonds (distance) C4'-P energy: -45.820 bonds (distance) P-C4' energy: -52.498 flat angles C4'-P-C4' energy: -50.309 flat angles P-C4'-P energy: -32.522 tors. eta vs tors. theta energy: -78.020 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -809.538755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.538755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.601548 (E_RNA) where: Base-Base interactions energy: -560.668 where: short stacking energy: -226.391 Base-Backbone interact. energy: -0.467 local terms energy: -249.467226 where: bonds (distance) C4'-P energy: -46.278 bonds (distance) P-C4' energy: -44.858 flat angles C4'-P-C4' energy: -51.541 flat angles P-C4'-P energy: -30.189 tors. eta vs tors. theta energy: -76.602 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: 3, replica: 1 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -779.553912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.553912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.734212 (E_RNA) where: Base-Base interactions energy: -529.639 where: short stacking energy: -230.752 Base-Backbone interact. energy: -2.129 local terms energy: -249.965609 where: bonds (distance) C4'-P energy: -44.957 bonds (distance) P-C4' energy: -48.400 flat angles C4'-P-C4' energy: -47.431 flat angles P-C4'-P energy: -34.281 tors. eta vs tors. theta energy: -74.897 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: 4, replica: 7 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -771.334600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.334600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.488698 (E_RNA) where: Base-Base interactions energy: -541.435 where: short stacking energy: -222.425 Base-Backbone interact. energy: 0.414 local terms energy: -231.467343 where: bonds (distance) C4'-P energy: -49.532 bonds (distance) P-C4' energy: -44.701 flat angles C4'-P-C4' energy: -46.470 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -67.656 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: 5, replica: 10 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -674.668098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.668098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.089272 (E_RNA) where: Base-Base interactions energy: -447.404 where: short stacking energy: -194.614 Base-Backbone interact. energy: -0.430 local terms energy: -227.255615 where: bonds (distance) C4'-P energy: -40.407 bonds (distance) P-C4' energy: -49.646 flat angles C4'-P-C4' energy: -52.099 flat angles P-C4'-P energy: -26.592 tors. eta vs tors. theta energy: -58.512 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -633.114934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.114934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.372652 (E_RNA) where: Base-Base interactions energy: -424.224 where: short stacking energy: -201.924 Base-Backbone interact. energy: -1.357 local terms energy: -210.791164 where: bonds (distance) C4'-P energy: -29.999 bonds (distance) P-C4' energy: -48.366 flat angles C4'-P-C4' energy: -49.407 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -60.866 Dist. restrs. and SS energy: 3.258 (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: 2 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -630.392984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.392984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.087820 (E_RNA) where: Base-Base interactions energy: -415.576 where: short stacking energy: -180.385 Base-Backbone interact. energy: -0.469 local terms energy: -215.043231 where: bonds (distance) C4'-P energy: -42.816 bonds (distance) P-C4' energy: -43.225 flat angles C4'-P-C4' energy: -43.928 flat angles P-C4'-P energy: -31.095 tors. eta vs tors. theta energy: -53.979 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: 6 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -625.097375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.097375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.936395 (E_RNA) where: Base-Base interactions energy: -418.984 where: short stacking energy: -182.384 Base-Backbone interact. energy: -0.136 local terms energy: -207.816006 where: bonds (distance) C4'-P energy: -35.762 bonds (distance) P-C4' energy: -44.218 flat angles C4'-P-C4' energy: -43.802 flat angles P-C4'-P energy: -28.193 tors. eta vs tors. theta energy: -55.840 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: 9, replica: 5 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -607.526762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.526762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.219406 (E_RNA) where: Base-Base interactions energy: -423.864 where: short stacking energy: -183.699 Base-Backbone interact. energy: 0.877 local terms energy: -185.232325 where: bonds (distance) C4'-P energy: -33.285 bonds (distance) P-C4' energy: -38.313 flat angles C4'-P-C4' energy: -34.594 flat angles P-C4'-P energy: -25.714 tors. eta vs tors. theta energy: -53.326 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -580.579499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.579499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.927786 (E_RNA) where: Base-Base interactions energy: -403.452 where: short stacking energy: -178.940 Base-Backbone interact. energy: -0.315 local terms energy: -178.160874 where: bonds (distance) C4'-P energy: -37.428 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -35.418 flat angles P-C4'-P energy: -29.801 tors. eta vs tors. theta energy: -48.180 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: 1, replica: 3 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -838.957902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.957902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.446339 (E_RNA) where: Base-Base interactions energy: -572.913 where: short stacking energy: -234.433 Base-Backbone interact. energy: -0.524 local terms energy: -266.009510 where: bonds (distance) C4'-P energy: -45.763 bonds (distance) P-C4' energy: -44.717 flat angles C4'-P-C4' energy: -55.601 flat angles P-C4'-P energy: -40.605 tors. eta vs tors. theta energy: -79.323 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -795.558193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.558193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.407731 (E_RNA) where: Base-Base interactions energy: -543.114 where: short stacking energy: -233.566 Base-Backbone interact. energy: -1.965 local terms energy: -252.328633 where: bonds (distance) C4'-P energy: -50.642 bonds (distance) P-C4' energy: -46.427 flat angles C4'-P-C4' energy: -48.155 flat angles P-C4'-P energy: -39.092 tors. eta vs tors. theta energy: -68.012 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: 3, replica: 7 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -796.975922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.975922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.286788 (E_RNA) where: Base-Base interactions energy: -554.274 where: short stacking energy: -232.124 Base-Backbone interact. energy: 0.171 local terms energy: -244.183590 where: bonds (distance) C4'-P energy: -48.596 bonds (distance) P-C4' energy: -39.836 flat angles C4'-P-C4' energy: -51.421 flat angles P-C4'-P energy: -31.748 tors. eta vs tors. theta energy: -72.582 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: 4, replica: 1 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -757.402993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.402993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.580012 (E_RNA) where: Base-Base interactions energy: -511.450 where: short stacking energy: -225.012 Base-Backbone interact. energy: 0.198 local terms energy: -247.327999 where: bonds (distance) C4'-P energy: -40.338 bonds (distance) P-C4' energy: -51.645 flat angles C4'-P-C4' energy: -50.390 flat angles P-C4'-P energy: -38.693 tors. eta vs tors. theta energy: -66.263 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: 10 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -665.215845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.215845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.369405 (E_RNA) where: Base-Base interactions energy: -446.204 where: short stacking energy: -189.932 Base-Backbone interact. energy: 1.738 local terms energy: -221.903831 where: bonds (distance) C4'-P energy: -50.088 bonds (distance) P-C4' energy: -39.016 flat angles C4'-P-C4' energy: -53.730 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -54.910 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: 6, replica: 4 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -652.388103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.388103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.599543 (E_RNA) where: Base-Base interactions energy: -443.495 where: short stacking energy: -180.951 Base-Backbone interact. energy: 0.528 local terms energy: -209.631637 where: bonds (distance) C4'-P energy: -33.157 bonds (distance) P-C4' energy: -39.198 flat angles C4'-P-C4' energy: -48.661 flat angles P-C4'-P energy: -36.643 tors. eta vs tors. theta energy: -51.973 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: 7, replica: 6 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -617.034484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.034484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.464548 (E_RNA) where: Base-Base interactions energy: -419.070 where: short stacking energy: -186.738 Base-Backbone interact. energy: -0.178 local terms energy: -200.216935 where: bonds (distance) C4'-P energy: -39.081 bonds (distance) P-C4' energy: -41.513 flat angles C4'-P-C4' energy: -34.387 flat angles P-C4'-P energy: -31.400 tors. eta vs tors. theta energy: -53.836 Dist. restrs. and SS energy: 2.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -630.030855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.030855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.606441 (E_RNA) where: Base-Base interactions energy: -421.944 where: short stacking energy: -186.091 Base-Backbone interact. energy: -0.648 local terms energy: -210.014475 where: bonds (distance) C4'-P energy: -37.257 bonds (distance) P-C4' energy: -41.395 flat angles C4'-P-C4' energy: -38.407 flat angles P-C4'-P energy: -33.984 tors. eta vs tors. theta energy: -58.972 Dist. restrs. and SS energy: 2.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -628.675736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.675736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.310453 (E_RNA) where: Base-Base interactions energy: -425.511 where: short stacking energy: -176.175 Base-Backbone interact. energy: -1.299 local terms energy: -202.500206 where: bonds (distance) C4'-P energy: -33.266 bonds (distance) P-C4' energy: -36.538 flat angles C4'-P-C4' energy: -49.691 flat angles P-C4'-P energy: -30.353 tors. eta vs tors. theta energy: -52.651 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: 10, replica: 5 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -602.382472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.382472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.049692 (E_RNA) where: Base-Base interactions energy: -411.397 where: short stacking energy: -177.763 Base-Backbone interact. energy: -0.164 local terms energy: -191.488577 where: bonds (distance) C4'-P energy: -40.605 bonds (distance) P-C4' energy: -32.841 flat angles C4'-P-C4' energy: -36.020 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -56.854 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -837.491728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.491728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.411497 (E_RNA) where: Base-Base interactions energy: -569.569 where: short stacking energy: -243.511 Base-Backbone interact. energy: -0.477 local terms energy: -268.366248 where: bonds (distance) C4'-P energy: -50.396 bonds (distance) P-C4' energy: -46.101 flat angles C4'-P-C4' energy: -54.409 flat angles P-C4'-P energy: -42.585 tors. eta vs tors. theta energy: -74.874 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: 2, replica: 7 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -798.287497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.287497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.198734 (E_RNA) where: Base-Base interactions energy: -544.893 where: short stacking energy: -232.426 Base-Backbone interact. energy: -0.963 local terms energy: -254.342234 where: bonds (distance) C4'-P energy: -39.021 bonds (distance) P-C4' energy: -55.814 flat angles C4'-P-C4' energy: -52.625 flat angles P-C4'-P energy: -36.408 tors. eta vs tors. theta energy: -70.475 Dist. restrs. and SS energy: 1.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -769.616727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.616727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.448310 (E_RNA) where: Base-Base interactions energy: -533.883 where: short stacking energy: -232.603 Base-Backbone interact. energy: -1.950 local terms energy: -235.615474 where: bonds (distance) C4'-P energy: -33.603 bonds (distance) P-C4' energy: -49.672 flat angles C4'-P-C4' energy: -52.699 flat angles P-C4'-P energy: -26.512 tors. eta vs tors. theta energy: -73.129 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: 4, replica: 1 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -760.020225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.020225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.471930 (E_RNA) where: Base-Base interactions energy: -514.229 where: short stacking energy: -225.060 Base-Backbone interact. energy: 0.070 local terms energy: -247.312664 where: bonds (distance) C4'-P energy: -45.933 bonds (distance) P-C4' energy: -43.450 flat angles C4'-P-C4' energy: -55.237 flat angles P-C4'-P energy: -35.997 tors. eta vs tors. theta energy: -66.696 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: 5, replica: 10 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -696.864966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.864966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.134624 (E_RNA) where: Base-Base interactions energy: -466.592 where: short stacking energy: -206.217 Base-Backbone interact. energy: -0.528 local terms energy: -230.014666 where: bonds (distance) C4'-P energy: -44.732 bonds (distance) P-C4' energy: -32.885 flat angles C4'-P-C4' energy: -52.419 flat angles P-C4'-P energy: -34.101 tors. eta vs tors. theta energy: -65.878 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -657.815222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.815222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.933437 (E_RNA) where: Base-Base interactions energy: -441.804 where: short stacking energy: -173.217 Base-Backbone interact. energy: 0.432 local terms energy: -216.561306 where: bonds (distance) C4'-P energy: -41.724 bonds (distance) P-C4' energy: -44.229 flat angles C4'-P-C4' energy: -45.435 flat angles P-C4'-P energy: -30.632 tors. eta vs tors. theta energy: -54.541 Dist. restrs. and SS energy: 0.118 (S_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: -627.960062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.960062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.220175 (E_RNA) where: Base-Base interactions energy: -405.961 where: short stacking energy: -182.258 Base-Backbone interact. energy: -1.191 local terms energy: -223.068052 where: bonds (distance) C4'-P energy: -45.458 bonds (distance) P-C4' energy: -40.549 flat angles C4'-P-C4' energy: -46.168 flat angles P-C4'-P energy: -30.211 tors. eta vs tors. theta energy: -60.681 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: 8, replica: 2 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -631.586924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.586924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.106328 (E_RNA) where: Base-Base interactions energy: -413.996 where: short stacking energy: -189.785 Base-Backbone interact. energy: -0.414 local terms energy: -218.696452 where: bonds (distance) C4'-P energy: -35.231 bonds (distance) P-C4' energy: -42.989 flat angles C4'-P-C4' energy: -54.290 flat angles P-C4'-P energy: -30.205 tors. eta vs tors. theta energy: -55.982 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: 9, replica: 9 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -594.035696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.035696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.721184 (E_RNA) where: Base-Base interactions energy: -391.252 where: short stacking energy: -172.931 Base-Backbone interact. energy: 1.140 local terms energy: -204.608895 where: bonds (distance) C4'-P energy: -45.007 bonds (distance) P-C4' energy: -35.310 flat angles C4'-P-C4' energy: -39.163 flat angles P-C4'-P energy: -31.774 tors. eta vs tors. theta energy: -53.354 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: 10, replica: 5 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -576.235047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.235047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.730335 (E_RNA) where: Base-Base interactions energy: -384.307 where: short stacking energy: -152.163 Base-Backbone interact. energy: -0.262 local terms energy: -193.161308 where: bonds (distance) C4'-P energy: -39.520 bonds (distance) P-C4' energy: -47.907 flat angles C4'-P-C4' energy: -41.516 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -42.366 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: 3 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -829.311223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.311223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.264306 (E_RNA) where: Base-Base interactions energy: -574.029 where: short stacking energy: -246.319 Base-Backbone interact. energy: 0.015 local terms energy: -256.250193 where: bonds (distance) C4'-P energy: -48.749 bonds (distance) P-C4' energy: -47.368 flat angles C4'-P-C4' energy: -44.451 flat angles P-C4'-P energy: -35.674 tors. eta vs tors. theta energy: -80.009 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: 2, replica: 7 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -817.906475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.906475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.452215 (E_RNA) where: Base-Base interactions energy: -548.980 where: short stacking energy: -233.188 Base-Backbone interact. energy: -1.346 local terms energy: -270.126954 where: bonds (distance) C4'-P energy: -46.460 bonds (distance) P-C4' energy: -52.526 flat angles C4'-P-C4' energy: -54.920 flat angles P-C4'-P energy: -41.506 tors. eta vs tors. theta energy: -74.715 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: 3, replica: 1 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -778.380311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.380311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.561930 (E_RNA) where: Base-Base interactions energy: -529.086 where: short stacking energy: -227.161 Base-Backbone interact. energy: -1.593 local terms energy: -249.883371 where: bonds (distance) C4'-P energy: -38.630 bonds (distance) P-C4' energy: -49.683 flat angles C4'-P-C4' energy: -55.698 flat angles P-C4'-P energy: -30.476 tors. eta vs tors. theta energy: -75.396 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: 4, replica: 8 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -752.754546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.754546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.355252 (E_RNA) where: Base-Base interactions energy: -510.500 where: short stacking energy: -210.766 Base-Backbone interact. energy: -1.548 local terms energy: -242.307134 where: bonds (distance) C4'-P energy: -44.592 bonds (distance) P-C4' energy: -52.513 flat angles C4'-P-C4' energy: -51.150 flat angles P-C4'-P energy: -27.990 tors. eta vs tors. theta energy: -66.062 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: 5, replica: 10 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -692.384161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.384161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.371908 (E_RNA) where: Base-Base interactions energy: -457.244 where: short stacking energy: -194.064 Base-Backbone interact. energy: -1.961 local terms energy: -234.167248 where: bonds (distance) C4'-P energy: -45.731 bonds (distance) P-C4' energy: -51.151 flat angles C4'-P-C4' energy: -49.076 flat angles P-C4'-P energy: -31.800 tors. eta vs tors. theta energy: -56.409 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: 6, replica: 4 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -655.084163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.084163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.496246 (E_RNA) where: Base-Base interactions energy: -430.151 where: short stacking energy: -194.310 Base-Backbone interact. energy: 0.887 local terms energy: -227.231709 where: bonds (distance) C4'-P energy: -31.697 bonds (distance) P-C4' energy: -53.123 flat angles C4'-P-C4' energy: -47.835 flat angles P-C4'-P energy: -34.278 tors. eta vs tors. theta energy: -60.300 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: 7, replica: 2 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -653.145088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.145088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.992420 (E_RNA) where: Base-Base interactions energy: -454.817 where: short stacking energy: -210.078 Base-Backbone interact. energy: -1.155 local terms energy: -199.020052 where: bonds (distance) C4'-P energy: -38.692 bonds (distance) P-C4' energy: -37.467 flat angles C4'-P-C4' energy: -38.875 flat angles P-C4'-P energy: -27.057 tors. eta vs tors. theta energy: -56.929 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: 6 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -622.264488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.264488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.032208 (E_RNA) where: Base-Base interactions energy: -423.333 where: short stacking energy: -180.036 Base-Backbone interact. energy: -0.325 local terms energy: -201.373936 where: bonds (distance) C4'-P energy: -40.375 bonds (distance) P-C4' energy: -43.078 flat angles C4'-P-C4' energy: -46.081 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -47.167 Dist. restrs. and SS energy: 2.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -613.697811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.697811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.953995 (E_RNA) where: Base-Base interactions energy: -403.589 where: short stacking energy: -166.962 Base-Backbone interact. energy: -0.255 local terms energy: -211.110536 where: bonds (distance) C4'-P energy: -48.043 bonds (distance) P-C4' energy: -48.794 flat angles C4'-P-C4' energy: -40.857 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -47.187 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: 10, replica: 9 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -585.134834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.134834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.828711 (E_RNA) where: Base-Base interactions energy: -412.946 where: short stacking energy: -164.858 Base-Backbone interact. energy: 0.373 local terms energy: -174.256041 where: bonds (distance) C4'-P energy: -34.247 bonds (distance) P-C4' energy: -34.022 flat angles C4'-P-C4' energy: -41.425 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -41.704 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: 1, replica: 3 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -841.315879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.315879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.460002 (E_RNA) where: Base-Base interactions energy: -578.364 where: short stacking energy: -244.420 Base-Backbone interact. energy: -0.937 local terms energy: -263.159491 where: bonds (distance) C4'-P energy: -46.639 bonds (distance) P-C4' energy: -46.906 flat angles C4'-P-C4' energy: -46.970 flat angles P-C4'-P energy: -42.805 tors. eta vs tors. theta energy: -79.839 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: 2, replica: 7 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -806.642723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.642723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.585423 (E_RNA) where: Base-Base interactions energy: -554.947 where: short stacking energy: -229.108 Base-Backbone interact. energy: -2.937 local terms energy: -249.701760 where: bonds (distance) C4'-P energy: -43.411 bonds (distance) P-C4' energy: -48.565 flat angles C4'-P-C4' energy: -55.663 flat angles P-C4'-P energy: -33.990 tors. eta vs tors. theta energy: -68.073 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: 3, replica: 1 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -789.308549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.308549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.672670 (E_RNA) where: Base-Base interactions energy: -534.864 where: short stacking energy: -225.326 Base-Backbone interact. energy: -0.688 local terms energy: -254.120093 where: bonds (distance) C4'-P energy: -42.617 bonds (distance) P-C4' energy: -54.224 flat angles C4'-P-C4' energy: -51.066 flat angles P-C4'-P energy: -34.578 tors. eta vs tors. theta energy: -71.634 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -763.271062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.271062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.602364 (E_RNA) where: Base-Base interactions energy: -522.414 where: short stacking energy: -222.470 Base-Backbone interact. energy: -0.700 local terms energy: -240.488211 where: bonds (distance) C4'-P energy: -44.580 bonds (distance) P-C4' energy: -41.732 flat angles C4'-P-C4' energy: -50.293 flat angles P-C4'-P energy: -29.570 tors. eta vs tors. theta energy: -74.312 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: 5, replica: 10 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -674.534487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.534487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.959064 (E_RNA) where: Base-Base interactions energy: -450.922 where: short stacking energy: -191.008 Base-Backbone interact. energy: 0.072 local terms energy: -226.108435 where: bonds (distance) C4'-P energy: -31.289 bonds (distance) P-C4' energy: -47.029 flat angles C4'-P-C4' energy: -57.254 flat angles P-C4'-P energy: -38.212 tors. eta vs tors. theta energy: -52.324 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: 4 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -659.109412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.109412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.023458 (E_RNA) where: Base-Base interactions energy: -438.614 where: short stacking energy: -189.055 Base-Backbone interact. energy: -0.515 local terms energy: -220.893559 where: bonds (distance) C4'-P energy: -49.877 bonds (distance) P-C4' energy: -44.190 flat angles C4'-P-C4' energy: -42.736 flat angles P-C4'-P energy: -31.344 tors. eta vs tors. theta energy: -52.746 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: 7, replica: 2 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -644.664256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.664256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.142693 (E_RNA) where: Base-Base interactions energy: -435.721 where: short stacking energy: -183.655 Base-Backbone interact. energy: -0.161 local terms energy: -212.260810 where: bonds (distance) C4'-P energy: -42.063 bonds (distance) P-C4' energy: -35.127 flat angles C4'-P-C4' energy: -47.718 flat angles P-C4'-P energy: -31.225 tors. eta vs tors. theta energy: -56.128 Dist. restrs. and SS energy: 3.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -614.960984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.960984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.566526 (E_RNA) where: Base-Base interactions energy: -401.307 where: short stacking energy: -183.656 Base-Backbone interact. energy: -0.967 local terms energy: -214.291830 where: bonds (distance) C4'-P energy: -36.162 bonds (distance) P-C4' energy: -50.980 flat angles C4'-P-C4' energy: -43.738 flat angles P-C4'-P energy: -28.983 tors. eta vs tors. theta energy: -54.429 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: 9, replica: 6 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -611.712566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.712566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.673562 (E_RNA) where: Base-Base interactions energy: -412.333 where: short stacking energy: -179.957 Base-Backbone interact. energy: -0.806 local terms energy: -200.534409 where: bonds (distance) C4'-P energy: -38.016 bonds (distance) P-C4' energy: -39.900 flat angles C4'-P-C4' energy: -41.010 flat angles P-C4'-P energy: -28.881 tors. eta vs tors. theta energy: -52.728 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: 10, replica: 9 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -548.276013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.276013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.579539 (E_RNA) where: Base-Base interactions energy: -352.124 where: short stacking energy: -149.213 Base-Backbone interact. energy: -0.277 local terms energy: -199.177992 where: bonds (distance) C4'-P energy: -41.839 bonds (distance) P-C4' energy: -39.513 flat angles C4'-P-C4' energy: -42.671 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -51.607 Dist. restrs. and SS energy: 3.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -848.243025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.243025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.825877 (E_RNA) where: Base-Base interactions energy: -588.588 where: short stacking energy: -240.904 Base-Backbone interact. energy: -0.899 local terms energy: -260.338802 where: bonds (distance) C4'-P energy: -50.362 bonds (distance) P-C4' energy: -46.833 flat angles C4'-P-C4' energy: -52.726 flat angles P-C4'-P energy: -33.600 tors. eta vs tors. theta energy: -76.817 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: 2, replica: 7 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -800.436810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.436810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.566956 (E_RNA) where: Base-Base interactions energy: -546.496 where: short stacking energy: -218.907 Base-Backbone interact. energy: -0.788 local terms energy: -255.283056 where: bonds (distance) C4'-P energy: -44.629 bonds (distance) P-C4' energy: -49.203 flat angles C4'-P-C4' energy: -47.264 flat angles P-C4'-P energy: -40.758 tors. eta vs tors. theta energy: -73.429 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: 8 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -785.224283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.224283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.653434 (E_RNA) where: Base-Base interactions energy: -538.326 where: short stacking energy: -244.789 Base-Backbone interact. energy: -1.055 local terms energy: -247.272199 where: bonds (distance) C4'-P energy: -45.048 bonds (distance) P-C4' energy: -37.059 flat angles C4'-P-C4' energy: -54.594 flat angles P-C4'-P energy: -35.501 tors. eta vs tors. theta energy: -75.070 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: 4, replica: 1 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -758.065403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.065403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.226377 (E_RNA) where: Base-Base interactions energy: -506.277 where: short stacking energy: -214.829 Base-Backbone interact. energy: 0.785 local terms energy: -253.733867 where: bonds (distance) C4'-P energy: -45.938 bonds (distance) P-C4' energy: -50.962 flat angles C4'-P-C4' energy: -46.713 flat angles P-C4'-P energy: -42.010 tors. eta vs tors. theta energy: -68.110 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: 5, replica: 4 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -719.797276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.797276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.576752 (E_RNA) where: Base-Base interactions energy: -495.748 where: short stacking energy: -211.036 Base-Backbone interact. energy: -1.045 local terms energy: -223.783979 where: bonds (distance) C4'-P energy: -39.623 bonds (distance) P-C4' energy: -38.829 flat angles C4'-P-C4' energy: -47.385 flat angles P-C4'-P energy: -35.013 tors. eta vs tors. theta energy: -62.934 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: 10 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -661.569587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.569587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.163774 (E_RNA) where: Base-Base interactions energy: -444.665 where: short stacking energy: -179.069 Base-Backbone interact. energy: 1.093 local terms energy: -219.591215 where: bonds (distance) C4'-P energy: -46.550 bonds (distance) P-C4' energy: -40.093 flat angles C4'-P-C4' energy: -49.958 flat angles P-C4'-P energy: -28.593 tors. eta vs tors. theta energy: -54.396 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: 2 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -634.730465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.730465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.613110 (E_RNA) where: Base-Base interactions energy: -423.536 where: short stacking energy: -187.950 Base-Backbone interact. energy: -1.508 local terms energy: -210.569480 where: bonds (distance) C4'-P energy: -43.297 bonds (distance) P-C4' energy: -45.133 flat angles C4'-P-C4' energy: -41.328 flat angles P-C4'-P energy: -27.727 tors. eta vs tors. theta energy: -53.084 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: 8, replica: 5 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -611.754334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.754334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.503105 (E_RNA) where: Base-Base interactions energy: -409.562 where: short stacking energy: -186.649 Base-Backbone interact. energy: -0.338 local terms energy: -205.602557 where: bonds (distance) C4'-P energy: -37.289 bonds (distance) P-C4' energy: -40.488 flat angles C4'-P-C4' energy: -50.400 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -52.523 Dist. restrs. and SS energy: 3.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -590.121247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.121247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.844197 (E_RNA) where: Base-Base interactions energy: -390.661 where: short stacking energy: -160.413 Base-Backbone interact. energy: 1.341 local terms energy: -201.524774 where: bonds (distance) C4'-P energy: -34.729 bonds (distance) P-C4' energy: -39.160 flat angles C4'-P-C4' energy: -50.784 flat angles P-C4'-P energy: -27.076 tors. eta vs tors. theta energy: -49.775 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: 10, replica: 6 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -580.341145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.341145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.823639 (E_RNA) where: Base-Base interactions energy: -381.005 where: short stacking energy: -164.918 Base-Backbone interact. energy: -0.697 local terms energy: -201.121564 where: bonds (distance) C4'-P energy: -45.187 bonds (distance) P-C4' energy: -38.821 flat angles C4'-P-C4' energy: -43.004 flat angles P-C4'-P energy: -29.587 tors. eta vs tors. theta energy: -44.523 Dist. restrs. and SS energy: 2.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -841.929251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.929251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.465943 (E_RNA) where: Base-Base interactions energy: -592.552 where: short stacking energy: -246.418 Base-Backbone interact. energy: 0.245 local terms energy: -250.158589 where: bonds (distance) C4'-P energy: -40.037 bonds (distance) P-C4' energy: -40.993 flat angles C4'-P-C4' energy: -60.927 flat angles P-C4'-P energy: -31.338 tors. eta vs tors. theta energy: -76.864 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: 245 Temperature: 0.950000 Total energy: -820.088492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.088492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.641445 (E_RNA) where: Base-Base interactions energy: -556.734 where: short stacking energy: -233.661 Base-Backbone interact. energy: -0.421 local terms energy: -265.486030 where: bonds (distance) C4'-P energy: -47.976 bonds (distance) P-C4' energy: -50.259 flat angles C4'-P-C4' energy: -52.881 flat angles P-C4'-P energy: -36.747 tors. eta vs tors. theta energy: -77.623 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: 3, replica: 8 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -792.436417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.436417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.073288 (E_RNA) where: Base-Base interactions energy: -548.497 where: short stacking energy: -225.612 Base-Backbone interact. energy: -1.853 local terms energy: -243.722705 where: bonds (distance) C4'-P energy: -46.596 bonds (distance) P-C4' energy: -43.870 flat angles C4'-P-C4' energy: -48.716 flat angles P-C4'-P energy: -35.226 tors. eta vs tors. theta energy: -69.314 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: 4 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -736.610968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.610968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.342277 (E_RNA) where: Base-Base interactions energy: -515.607 where: short stacking energy: -210.614 Base-Backbone interact. energy: -1.026 local terms energy: -220.709610 where: bonds (distance) C4'-P energy: -47.235 bonds (distance) P-C4' energy: -42.579 flat angles C4'-P-C4' energy: -47.630 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -63.795 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -766.135758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.135758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.019278 (E_RNA) where: Base-Base interactions energy: -517.783 where: short stacking energy: -226.202 Base-Backbone interact. energy: -0.351 local terms energy: -248.885197 where: bonds (distance) C4'-P energy: -46.061 bonds (distance) P-C4' energy: -46.405 flat angles C4'-P-C4' energy: -49.315 flat angles P-C4'-P energy: -40.500 tors. eta vs tors. theta energy: -66.605 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: 6, replica: 10 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -630.701969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.701969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.429852 (E_RNA) where: Base-Base interactions energy: -409.934 where: short stacking energy: -178.858 Base-Backbone interact. energy: -1.876 local terms energy: -219.619698 where: bonds (distance) C4'-P energy: -41.688 bonds (distance) P-C4' energy: -39.209 flat angles C4'-P-C4' energy: -50.296 flat angles P-C4'-P energy: -32.010 tors. eta vs tors. theta energy: -56.416 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: 7, replica: 2 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -643.446440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.446440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.134119 (E_RNA) where: Base-Base interactions energy: -440.214 where: short stacking energy: -207.587 Base-Backbone interact. energy: -0.267 local terms energy: -203.653542 where: bonds (distance) C4'-P energy: -37.914 bonds (distance) P-C4' energy: -37.221 flat angles C4'-P-C4' energy: -45.401 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -58.401 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: 5 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -596.054891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.054891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.969638 (E_RNA) where: Base-Base interactions energy: -408.383 where: short stacking energy: -172.653 Base-Backbone interact. energy: -0.202 local terms energy: -189.385229 where: bonds (distance) C4'-P energy: -33.683 bonds (distance) P-C4' energy: -43.245 flat angles C4'-P-C4' energy: -38.911 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -50.692 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: 9, replica: 9 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -592.256158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.256158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.331593 (E_RNA) where: Base-Base interactions energy: -398.367 where: short stacking energy: -163.750 Base-Backbone interact. energy: -0.468 local terms energy: -194.496050 where: bonds (distance) C4'-P energy: -43.553 bonds (distance) P-C4' energy: -44.733 flat angles C4'-P-C4' energy: -34.905 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -50.810 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: 10, replica: 6 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -572.153935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.153935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.708603 (E_RNA) where: Base-Base interactions energy: -388.758 where: short stacking energy: -160.920 Base-Backbone interact. energy: -0.394 local terms energy: -184.556293 where: bonds (distance) C4'-P energy: -30.038 bonds (distance) P-C4' energy: -38.048 flat angles C4'-P-C4' energy: -43.031 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -49.288 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: 7 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -829.751754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.751754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.983963 (E_RNA) where: Base-Base interactions energy: -563.156 where: short stacking energy: -239.594 Base-Backbone interact. energy: -0.498 local terms energy: -267.329590 where: bonds (distance) C4'-P energy: -50.451 bonds (distance) P-C4' energy: -47.885 flat angles C4'-P-C4' energy: -57.023 flat angles P-C4'-P energy: -35.019 tors. eta vs tors. theta energy: -76.952 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: 2, replica: 3 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -833.603527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.603527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.601227 (E_RNA) where: Base-Base interactions energy: -571.936 where: short stacking energy: -249.125 Base-Backbone interact. energy: -1.415 local terms energy: -262.250710 where: bonds (distance) C4'-P energy: -47.330 bonds (distance) P-C4' energy: -50.420 flat angles C4'-P-C4' energy: -52.481 flat angles P-C4'-P energy: -33.522 tors. eta vs tors. theta energy: -78.498 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: 8 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -771.292942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.292942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.618660 (E_RNA) where: Base-Base interactions energy: -526.994 where: short stacking energy: -228.822 Base-Backbone interact. energy: -0.301 local terms energy: -246.323724 where: bonds (distance) C4'-P energy: -44.506 bonds (distance) P-C4' energy: -50.063 flat angles C4'-P-C4' energy: -47.444 flat angles P-C4'-P energy: -31.745 tors. eta vs tors. theta energy: -72.565 Dist. restrs. and SS energy: 2.326 (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: 4 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -731.641431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.641431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.861297 (E_RNA) where: Base-Base interactions energy: -485.948 where: short stacking energy: -202.132 Base-Backbone interact. energy: -0.524 local terms energy: -245.389338 where: bonds (distance) C4'-P energy: -40.069 bonds (distance) P-C4' energy: -45.852 flat angles C4'-P-C4' energy: -58.955 flat angles P-C4'-P energy: -35.597 tors. eta vs tors. theta energy: -64.916 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -757.596667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.596667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.818914 (E_RNA) where: Base-Base interactions energy: -517.228 where: short stacking energy: -221.824 Base-Backbone interact. energy: -0.660 local terms energy: -241.930719 where: bonds (distance) C4'-P energy: -44.705 bonds (distance) P-C4' energy: -47.016 flat angles C4'-P-C4' energy: -54.217 flat angles P-C4'-P energy: -30.134 tors. eta vs tors. theta energy: -65.859 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: 6, replica: 10 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -661.229668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.229668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.940469 (E_RNA) where: Base-Base interactions energy: -458.435 where: short stacking energy: -204.377 Base-Backbone interact. energy: -0.180 local terms energy: -205.325539 where: bonds (distance) C4'-P energy: -39.818 bonds (distance) P-C4' energy: -43.074 flat angles C4'-P-C4' energy: -39.789 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -57.486 Dist. restrs. and SS energy: 2.711 (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: 2 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -655.329753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.329753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.082004 (E_RNA) where: Base-Base interactions energy: -440.575 where: short stacking energy: -200.477 Base-Backbone interact. energy: -0.730 local terms energy: -214.776999 where: bonds (distance) C4'-P energy: -30.962 bonds (distance) P-C4' energy: -44.302 flat angles C4'-P-C4' energy: -45.544 flat angles P-C4'-P energy: -36.477 tors. eta vs tors. theta energy: -57.492 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: 8, replica: 5 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -626.910121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.910121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.365845 (E_RNA) where: Base-Base interactions energy: -423.982 where: short stacking energy: -190.006 Base-Backbone interact. energy: 0.193 local terms energy: -204.577070 where: bonds (distance) C4'-P energy: -38.961 bonds (distance) P-C4' energy: -40.259 flat angles C4'-P-C4' energy: -41.466 flat angles P-C4'-P energy: -28.940 tors. eta vs tors. theta energy: -54.951 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: 9, replica: 9 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -587.415536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.415536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.562124 (E_RNA) where: Base-Base interactions energy: -398.861 where: short stacking energy: -172.659 Base-Backbone interact. energy: 1.433 local terms energy: -191.134559 where: bonds (distance) C4'-P energy: -36.625 bonds (distance) P-C4' energy: -34.037 flat angles C4'-P-C4' energy: -42.778 flat angles P-C4'-P energy: -27.414 tors. eta vs tors. theta energy: -50.281 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: 10, replica: 6 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -563.249213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.249213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.095428 (E_RNA) where: Base-Base interactions energy: -372.745 where: short stacking energy: -163.043 Base-Backbone interact. energy: 0.351 local terms energy: -196.700735 where: bonds (distance) C4'-P energy: -34.921 bonds (distance) P-C4' energy: -49.713 flat angles C4'-P-C4' energy: -37.725 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -50.745 Dist. restrs. and SS energy: 5.846 (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: 7 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -819.194229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.194229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.970159 (E_RNA) where: Base-Base interactions energy: -572.062 where: short stacking energy: -225.606 Base-Backbone interact. energy: -0.191 local terms energy: -248.716270 where: bonds (distance) C4'-P energy: -42.661 bonds (distance) P-C4' energy: -52.870 flat angles C4'-P-C4' energy: -50.197 flat angles P-C4'-P energy: -29.004 tors. eta vs tors. theta energy: -73.984 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: 3 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -809.595605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.595605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.251045 (E_RNA) where: Base-Base interactions energy: -552.247 where: short stacking energy: -239.235 Base-Backbone interact. energy: -0.532 local terms energy: -257.471720 where: bonds (distance) C4'-P energy: -52.135 bonds (distance) P-C4' energy: -45.530 flat angles C4'-P-C4' energy: -52.996 flat angles P-C4'-P energy: -32.556 tors. eta vs tors. theta energy: -74.255 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -782.133130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.133130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.647004 (E_RNA) where: Base-Base interactions energy: -522.971 where: short stacking energy: -226.090 Base-Backbone interact. energy: -1.874 local terms energy: -257.802806 where: bonds (distance) C4'-P energy: -46.718 bonds (distance) P-C4' energy: -46.722 flat angles C4'-P-C4' energy: -48.860 flat angles P-C4'-P energy: -39.388 tors. eta vs tors. theta energy: -76.114 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: 4, replica: 1 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -751.595062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.595062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.209386 (E_RNA) where: Base-Base interactions energy: -512.708 where: short stacking energy: -220.940 Base-Backbone interact. energy: -0.490 local terms energy: -239.011147 where: bonds (distance) C4'-P energy: -36.630 bonds (distance) P-C4' energy: -47.240 flat angles C4'-P-C4' energy: -50.672 flat angles P-C4'-P energy: -37.170 tors. eta vs tors. theta energy: -67.298 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -717.501918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.501918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.305094 (E_RNA) where: Base-Base interactions energy: -492.725 where: short stacking energy: -198.540 Base-Backbone interact. energy: -1.119 local terms energy: -224.461323 where: bonds (distance) C4'-P energy: -36.994 bonds (distance) P-C4' energy: -45.922 flat angles C4'-P-C4' energy: -48.813 flat angles P-C4'-P energy: -31.799 tors. eta vs tors. theta energy: -60.934 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: 6, replica: 10 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -635.158114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.158114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.915719 (E_RNA) where: Base-Base interactions energy: -437.206 where: short stacking energy: -168.314 Base-Backbone interact. energy: -1.157 local terms energy: -198.552384 where: bonds (distance) C4'-P energy: -35.827 bonds (distance) P-C4' energy: -41.838 flat angles C4'-P-C4' energy: -40.349 flat angles P-C4'-P energy: -29.765 tors. eta vs tors. theta energy: -50.774 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: 2 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -639.015987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.015987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.680443 (E_RNA) where: Base-Base interactions energy: -424.499 where: short stacking energy: -183.830 Base-Backbone interact. energy: -0.995 local terms energy: -216.186407 where: bonds (distance) C4'-P energy: -38.738 bonds (distance) P-C4' energy: -45.824 flat angles C4'-P-C4' energy: -49.077 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -57.283 Dist. restrs. and SS energy: 2.664 (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: 9 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -603.023167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.023167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.098917 (E_RNA) where: Base-Base interactions energy: -385.861 where: short stacking energy: -176.786 Base-Backbone interact. energy: -0.937 local terms energy: -219.300288 where: bonds (distance) C4'-P energy: -46.422 bonds (distance) P-C4' energy: -38.125 flat angles C4'-P-C4' energy: -44.212 flat angles P-C4'-P energy: -33.667 tors. eta vs tors. theta energy: -56.874 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: 9, replica: 5 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -597.744092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.744092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.060660 (E_RNA) where: Base-Base interactions energy: -419.014 where: short stacking energy: -161.318 Base-Backbone interact. energy: -0.604 local terms energy: -179.441859 where: bonds (distance) C4'-P energy: -32.911 bonds (distance) P-C4' energy: -37.038 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -53.443 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: 10, replica: 6 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -573.739945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.739945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.180311 (E_RNA) where: Base-Base interactions energy: -382.520 where: short stacking energy: -162.583 Base-Backbone interact. energy: -0.163 local terms energy: -194.497016 where: bonds (distance) C4'-P energy: -32.095 bonds (distance) P-C4' energy: -39.053 flat angles C4'-P-C4' energy: -41.329 flat angles P-C4'-P energy: -32.946 tors. eta vs tors. theta energy: -49.074 Dist. restrs. and SS energy: 3.440 (S_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: 248 Temperature: 0.900000 Total energy: -815.039776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.039776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.353545 (E_RNA) where: Base-Base interactions energy: -553.179 where: short stacking energy: -221.846 Base-Backbone interact. energy: -0.177 local terms energy: -262.998312 where: bonds (distance) C4'-P energy: -44.722 bonds (distance) P-C4' energy: -48.781 flat angles C4'-P-C4' energy: -56.143 flat angles P-C4'-P energy: -41.782 tors. eta vs tors. theta energy: -71.571 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: 2, replica: 3 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -826.129788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.129788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.012611 (E_RNA) where: Base-Base interactions energy: -571.310 where: short stacking energy: -247.946 Base-Backbone interact. energy: -0.464 local terms energy: -256.238618 where: bonds (distance) C4'-P energy: -52.468 bonds (distance) P-C4' energy: -42.375 flat angles C4'-P-C4' energy: -49.439 flat angles P-C4'-P energy: -32.037 tors. eta vs tors. theta energy: -79.919 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: 3, replica: 1 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -775.909078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.909078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.348453 (E_RNA) where: Base-Base interactions energy: -535.360 where: short stacking energy: -235.337 Base-Backbone interact. energy: 1.292 local terms energy: -244.280266 where: bonds (distance) C4'-P energy: -45.417 bonds (distance) P-C4' energy: -39.539 flat angles C4'-P-C4' energy: -53.577 flat angles P-C4'-P energy: -32.187 tors. eta vs tors. theta energy: -73.560 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: 4, replica: 8 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -767.093760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.093760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.148228 (E_RNA) where: Base-Base interactions energy: -528.563 where: short stacking energy: -217.368 Base-Backbone interact. energy: -0.140 local terms energy: -239.445123 where: bonds (distance) C4'-P energy: -40.190 bonds (distance) P-C4' energy: -41.432 flat angles C4'-P-C4' energy: -55.157 flat angles P-C4'-P energy: -32.711 tors. eta vs tors. theta energy: -69.955 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: 5, replica: 10 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -672.491786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.491786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.150427 (E_RNA) where: Base-Base interactions energy: -449.045 where: short stacking energy: -197.494 Base-Backbone interact. energy: -0.563 local terms energy: -223.542811 where: bonds (distance) C4'-P energy: -38.638 bonds (distance) P-C4' energy: -44.101 flat angles C4'-P-C4' energy: -48.517 flat angles P-C4'-P energy: -29.526 tors. eta vs tors. theta energy: -62.760 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -689.132424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.132424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.746226 (E_RNA) where: Base-Base interactions energy: -468.477 where: short stacking energy: -187.746 Base-Backbone interact. energy: 0.182 local terms energy: -221.452003 where: bonds (distance) C4'-P energy: -43.891 bonds (distance) P-C4' energy: -41.063 flat angles C4'-P-C4' energy: -52.656 flat angles P-C4'-P energy: -33.505 tors. eta vs tors. theta energy: -50.336 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -647.521524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.521524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.361702 (E_RNA) where: Base-Base interactions energy: -431.773 where: short stacking energy: -194.044 Base-Backbone interact. energy: -0.304 local terms energy: -218.284809 where: bonds (distance) C4'-P energy: -33.613 bonds (distance) P-C4' energy: -40.203 flat angles C4'-P-C4' energy: -45.228 flat angles P-C4'-P energy: -33.671 tors. eta vs tors. theta energy: -65.570 Dist. restrs. and SS energy: 2.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -619.568646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.568646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.725050 (E_RNA) where: Base-Base interactions energy: -421.479 where: short stacking energy: -188.246 Base-Backbone interact. energy: -0.002 local terms energy: -199.244409 where: bonds (distance) C4'-P energy: -34.900 bonds (distance) P-C4' energy: -42.161 flat angles C4'-P-C4' energy: -34.762 flat angles P-C4'-P energy: -28.166 tors. eta vs tors. theta energy: -59.256 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: 9, replica: 6 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -565.432862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.432862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.959314 (E_RNA) where: Base-Base interactions energy: -376.214 where: short stacking energy: -162.128 Base-Backbone interact. energy: 0.703 local terms energy: -192.448594 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -36.753 flat angles C4'-P-C4' energy: -46.902 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -58.656 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: 10, replica: 5 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -571.079307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.079307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.125603 (E_RNA) where: Base-Base interactions energy: -397.849 where: short stacking energy: -170.014 Base-Backbone interact. energy: -0.901 local terms energy: -173.375736 where: bonds (distance) C4'-P energy: -31.127 bonds (distance) P-C4' energy: -37.888 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -28.577 tors. eta vs tors. theta energy: -44.297 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: 1, replica: 7 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -832.309966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.309966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.314685 (E_RNA) where: Base-Base interactions energy: -583.754 where: short stacking energy: -241.039 Base-Backbone interact. energy: 0.348 local terms energy: -249.908748 where: bonds (distance) C4'-P energy: -46.098 bonds (distance) P-C4' energy: -46.612 flat angles C4'-P-C4' energy: -53.157 flat angles P-C4'-P energy: -31.199 tors. eta vs tors. theta energy: -72.843 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: 249 Temperature: 0.950000 Total energy: -831.577161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.577161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.730742 (E_RNA) where: Base-Base interactions energy: -581.800 where: short stacking energy: -242.445 Base-Backbone interact. energy: 1.583 local terms energy: -252.514255 where: bonds (distance) C4'-P energy: -47.129 bonds (distance) P-C4' energy: -44.038 flat angles C4'-P-C4' energy: -50.398 flat angles P-C4'-P energy: -33.581 tors. eta vs tors. theta energy: -77.369 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: 249 Temperature: 1.000000 Total energy: -770.545956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.545956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.843825 (E_RNA) where: Base-Base interactions energy: -524.103 where: short stacking energy: -222.491 Base-Backbone interact. energy: -0.589 local terms energy: -248.151625 where: bonds (distance) C4'-P energy: -51.244 bonds (distance) P-C4' energy: -39.017 flat angles C4'-P-C4' energy: -51.658 flat angles P-C4'-P energy: -33.122 tors. eta vs tors. theta energy: -73.109 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: 4, replica: 8 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -761.021793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.021793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.811695 (E_RNA) where: Base-Base interactions energy: -530.070 where: short stacking energy: -227.303 Base-Backbone interact. energy: -1.343 local terms energy: -232.398329 where: bonds (distance) C4'-P energy: -44.980 bonds (distance) P-C4' energy: -34.540 flat angles C4'-P-C4' energy: -55.216 flat angles P-C4'-P energy: -28.633 tors. eta vs tors. theta energy: -69.030 Dist. restrs. and SS energy: 2.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -688.925161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.925161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.622161 (E_RNA) where: Base-Base interactions energy: -460.789 where: short stacking energy: -212.514 Base-Backbone interact. energy: 0.005 local terms energy: -229.837748 where: bonds (distance) C4'-P energy: -42.722 bonds (distance) P-C4' energy: -44.799 flat angles C4'-P-C4' energy: -45.289 flat angles P-C4'-P energy: -32.046 tors. eta vs tors. theta energy: -64.982 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: 6, replica: 2 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -668.447639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.447639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.406368 (E_RNA) where: Base-Base interactions energy: -450.314 where: short stacking energy: -185.782 Base-Backbone interact. energy: -1.438 local terms energy: -217.654435 where: bonds (distance) C4'-P energy: -35.829 bonds (distance) P-C4' energy: -44.881 flat angles C4'-P-C4' energy: -43.085 flat angles P-C4'-P energy: -34.767 tors. eta vs tors. theta energy: -59.092 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: 7, replica: 4 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -651.083635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.083635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.136936 (E_RNA) where: Base-Base interactions energy: -450.652 where: short stacking energy: -184.115 Base-Backbone interact. energy: -0.306 local terms energy: -202.178781 where: bonds (distance) C4'-P energy: -32.597 bonds (distance) P-C4' energy: -46.240 flat angles C4'-P-C4' energy: -49.230 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -50.840 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: 8, replica: 9 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -608.756000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.756000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.996834 (E_RNA) where: Base-Base interactions energy: -410.641 where: short stacking energy: -178.408 Base-Backbone interact. energy: 0.816 local terms energy: -201.172041 where: bonds (distance) C4'-P energy: -26.614 bonds (distance) P-C4' energy: -43.272 flat angles C4'-P-C4' energy: -49.519 flat angles P-C4'-P energy: -29.344 tors. eta vs tors. theta energy: -52.424 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: 9, replica: 6 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -603.867594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.867594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.512484 (E_RNA) where: Base-Base interactions energy: -416.326 where: short stacking energy: -175.436 Base-Backbone interact. energy: -1.154 local terms energy: -188.032586 where: bonds (distance) C4'-P energy: -41.245 bonds (distance) P-C4' energy: -40.870 flat angles C4'-P-C4' energy: -35.437 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -50.305 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: 10, replica: 5 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -574.948755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.948755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.517387 (E_RNA) where: Base-Base interactions energy: -388.583 where: short stacking energy: -155.649 Base-Backbone interact. energy: -1.405 local terms energy: -186.528664 where: bonds (distance) C4'-P energy: -43.866 bonds (distance) P-C4' energy: -40.937 flat angles C4'-P-C4' energy: -47.720 flat angles P-C4'-P energy: -10.646 tors. eta vs tors. theta energy: -43.361 Dist. restrs. and SS energy: 1.569 (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: 3 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -820.878737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.878737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.322890 (E_RNA) where: Base-Base interactions energy: -561.994 where: short stacking energy: -240.640 Base-Backbone interact. energy: 1.120 local terms energy: -261.449496 where: bonds (distance) C4'-P energy: -49.670 bonds (distance) P-C4' energy: -45.721 flat angles C4'-P-C4' energy: -53.524 flat angles P-C4'-P energy: -33.585 tors. eta vs tors. theta energy: -78.950 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: 2, replica: 7 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -807.965196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.965196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.035662 (E_RNA) where: Base-Base interactions energy: -557.580 where: short stacking energy: -236.839 Base-Backbone interact. energy: -0.169 local terms energy: -252.287184 where: bonds (distance) C4'-P energy: -45.795 bonds (distance) P-C4' energy: -47.037 flat angles C4'-P-C4' energy: -53.408 flat angles P-C4'-P energy: -33.248 tors. eta vs tors. theta energy: -72.800 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: 3, replica: 1 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -761.863175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.863175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.817086 (E_RNA) where: Base-Base interactions energy: -506.506 where: short stacking energy: -223.230 Base-Backbone interact. energy: -0.355 local terms energy: -257.955930 where: bonds (distance) C4'-P energy: -54.146 bonds (distance) P-C4' energy: -50.547 flat angles C4'-P-C4' energy: -53.409 flat angles P-C4'-P energy: -31.110 tors. eta vs tors. theta energy: -68.743 Dist. restrs. and SS energy: 2.954 (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: 8 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -760.698028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.698028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.628148 (E_RNA) where: Base-Base interactions energy: -522.322 where: short stacking energy: -218.045 Base-Backbone interact. energy: -0.861 local terms energy: -239.445830 where: bonds (distance) C4'-P energy: -45.507 bonds (distance) P-C4' energy: -42.363 flat angles C4'-P-C4' energy: -51.341 flat angles P-C4'-P energy: -36.298 tors. eta vs tors. theta energy: -63.937 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: 5, replica: 2 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -688.042384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.042384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.206237 (E_RNA) where: Base-Base interactions energy: -443.531 where: short stacking energy: -207.275 Base-Backbone interact. energy: -0.883 local terms energy: -244.792060 where: bonds (distance) C4'-P energy: -53.539 bonds (distance) P-C4' energy: -43.664 flat angles C4'-P-C4' energy: -49.420 flat angles P-C4'-P energy: -38.604 tors. eta vs tors. theta energy: -59.565 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: 10 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -637.269407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.269407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.074327 (E_RNA) where: Base-Base interactions energy: -430.422 where: short stacking energy: -185.629 Base-Backbone interact. energy: 0.371 local terms energy: -209.023776 where: bonds (distance) C4'-P energy: -40.519 bonds (distance) P-C4' energy: -46.292 flat angles C4'-P-C4' energy: -43.887 flat angles P-C4'-P energy: -27.006 tors. eta vs tors. theta energy: -51.319 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: 7, replica: 4 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -639.216276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.216276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.434918 (E_RNA) where: Base-Base interactions energy: -449.279 where: short stacking energy: -191.831 Base-Backbone interact. energy: -0.562 local terms energy: -192.594205 where: bonds (distance) C4'-P energy: -34.262 bonds (distance) P-C4' energy: -36.474 flat angles C4'-P-C4' energy: -39.228 flat angles P-C4'-P energy: -28.539 tors. eta vs tors. theta energy: -54.090 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: 8, replica: 9 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -618.444842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.444842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.134442 (E_RNA) where: Base-Base interactions energy: -410.095 where: short stacking energy: -176.363 Base-Backbone interact. energy: -0.057 local terms energy: -209.981953 where: bonds (distance) C4'-P energy: -32.861 bonds (distance) P-C4' energy: -41.599 flat angles C4'-P-C4' energy: -45.910 flat angles P-C4'-P energy: -34.752 tors. eta vs tors. theta energy: -54.860 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: 9, replica: 5 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -590.725379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.725379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.722674 (E_RNA) where: Base-Base interactions energy: -404.937 where: short stacking energy: -173.851 Base-Backbone interact. energy: -0.800 local terms energy: -186.985579 where: bonds (distance) C4'-P energy: -30.417 bonds (distance) P-C4' energy: -38.970 flat angles C4'-P-C4' energy: -35.522 flat angles P-C4'-P energy: -27.429 tors. eta vs tors. theta energy: -54.647 Dist. restrs. and SS energy: 1.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -583.890597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.890597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.627898 (E_RNA) where: Base-Base interactions energy: -395.075 where: short stacking energy: -166.893 Base-Backbone interact. energy: -1.250 local terms energy: -189.303316 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -51.554 flat angles C4'-P-C4' energy: -34.282 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -51.386 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: 1, replica: 3 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -817.384990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.384990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.696705 (E_RNA) where: Base-Base interactions energy: -555.658 where: short stacking energy: -236.121 Base-Backbone interact. energy: -0.213 local terms energy: -261.826227 where: bonds (distance) C4'-P energy: -42.208 bonds (distance) P-C4' energy: -52.412 flat angles C4'-P-C4' energy: -57.030 flat angles P-C4'-P energy: -33.317 tors. eta vs tors. theta energy: -76.859 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -793.471135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.471135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.241640 (E_RNA) where: Base-Base interactions energy: -523.222 where: short stacking energy: -233.057 Base-Backbone interact. energy: -1.065 local terms energy: -269.955453 where: bonds (distance) C4'-P energy: -50.427 bonds (distance) P-C4' energy: -52.401 flat angles C4'-P-C4' energy: -52.279 flat angles P-C4'-P energy: -38.946 tors. eta vs tors. theta energy: -75.902 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: 7 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -786.486132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.486132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.372029 (E_RNA) where: Base-Base interactions energy: -544.995 where: short stacking energy: -218.799 Base-Backbone interact. energy: -0.074 local terms energy: -242.303520 where: bonds (distance) C4'-P energy: -39.849 bonds (distance) P-C4' energy: -47.238 flat angles C4'-P-C4' energy: -50.966 flat angles P-C4'-P energy: -39.545 tors. eta vs tors. theta energy: -64.705 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: 4, replica: 8 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -727.849367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.849367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.900041 (E_RNA) where: Base-Base interactions energy: -499.623 where: short stacking energy: -230.493 Base-Backbone interact. energy: 1.640 local terms energy: -230.916772 where: bonds (distance) C4'-P energy: -41.580 bonds (distance) P-C4' energy: -43.557 flat angles C4'-P-C4' energy: -54.869 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -66.473 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: 5, replica: 2 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -656.677479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.677479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.950396 (E_RNA) where: Base-Base interactions energy: -438.142 where: short stacking energy: -194.577 Base-Backbone interact. energy: 1.754 local terms energy: -221.561828 where: bonds (distance) C4'-P energy: -40.362 bonds (distance) P-C4' energy: -40.446 flat angles C4'-P-C4' energy: -43.994 flat angles P-C4'-P energy: -33.348 tors. eta vs tors. theta energy: -63.412 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: 6, replica: 4 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -647.584105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.584105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.523639 (E_RNA) where: Base-Base interactions energy: -437.544 where: short stacking energy: -182.280 Base-Backbone interact. energy: -3.340 local terms energy: -207.639879 where: bonds (distance) C4'-P energy: -46.336 bonds (distance) P-C4' energy: -37.882 flat angles C4'-P-C4' energy: -44.315 flat angles P-C4'-P energy: -27.752 tors. eta vs tors. theta energy: -51.354 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: 7, replica: 10 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -637.867176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.867176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.707996 (E_RNA) where: Base-Base interactions energy: -427.123 where: short stacking energy: -186.252 Base-Backbone interact. energy: -0.779 local terms energy: -210.805997 where: bonds (distance) C4'-P energy: -36.821 bonds (distance) P-C4' energy: -32.467 flat angles C4'-P-C4' energy: -48.698 flat angles P-C4'-P energy: -39.277 tors. eta vs tors. theta energy: -53.543 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: 8, replica: 5 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -604.082559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.082559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.635427 (E_RNA) where: Base-Base interactions energy: -410.831 where: short stacking energy: -169.742 Base-Backbone interact. energy: -0.612 local terms energy: -193.192902 where: bonds (distance) C4'-P energy: -44.899 bonds (distance) P-C4' energy: -38.751 flat angles C4'-P-C4' energy: -36.169 flat angles P-C4'-P energy: -26.256 tors. eta vs tors. theta energy: -47.118 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: 251 Temperature: 1.300000 Total energy: -612.812073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.812073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.055283 (E_RNA) where: Base-Base interactions energy: -413.729 where: short stacking energy: -194.470 Base-Backbone interact. energy: -1.187 local terms energy: -199.138600 where: bonds (distance) C4'-P energy: -36.107 bonds (distance) P-C4' energy: -30.102 flat angles C4'-P-C4' energy: -51.099 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -57.651 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: 10, replica: 6 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -579.525891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.525891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.091577 (E_RNA) where: Base-Base interactions energy: -386.932 where: short stacking energy: -175.405 Base-Backbone interact. energy: -0.873 local terms energy: -193.286880 where: bonds (distance) C4'-P energy: -43.310 bonds (distance) P-C4' energy: -46.764 flat angles C4'-P-C4' energy: -42.248 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -37.499 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: 1, replica: 1 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -795.992890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.992890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.732582 (E_RNA) where: Base-Base interactions energy: -530.028 where: short stacking energy: -244.659 Base-Backbone interact. energy: -0.016 local terms energy: -266.688342 where: bonds (distance) C4'-P energy: -48.395 bonds (distance) P-C4' energy: -49.475 flat angles C4'-P-C4' energy: -54.843 flat angles P-C4'-P energy: -36.578 tors. eta vs tors. theta energy: -77.398 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: 3 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -804.443029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.443029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.846295 (E_RNA) where: Base-Base interactions energy: -564.220 where: short stacking energy: -242.631 Base-Backbone interact. energy: -0.294 local terms energy: -241.331885 where: bonds (distance) C4'-P energy: -43.724 bonds (distance) P-C4' energy: -41.891 flat angles C4'-P-C4' energy: -49.331 flat angles P-C4'-P energy: -30.189 tors. eta vs tors. theta energy: -76.197 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: 3, replica: 7 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -790.414763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.414763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.538471 (E_RNA) where: Base-Base interactions energy: -551.305 where: short stacking energy: -227.185 Base-Backbone interact. energy: -0.237 local terms energy: -239.996035 where: bonds (distance) C4'-P energy: -38.089 bonds (distance) P-C4' energy: -46.313 flat angles C4'-P-C4' energy: -44.958 flat angles P-C4'-P energy: -41.471 tors. eta vs tors. theta energy: -69.165 Dist. restrs. and SS energy: 1.124 (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: 8 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -732.777209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.777209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.487169 (E_RNA) where: Base-Base interactions energy: -510.155 where: short stacking energy: -214.614 Base-Backbone interact. energy: -2.376 local terms energy: -221.956717 where: bonds (distance) C4'-P energy: -44.227 bonds (distance) P-C4' energy: -45.846 flat angles C4'-P-C4' energy: -44.441 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -63.390 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: 5, replica: 4 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -661.281246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.281246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.584860 (E_RNA) where: Base-Base interactions energy: -433.335 where: short stacking energy: -176.428 Base-Backbone interact. energy: -0.289 local terms energy: -227.960430 where: bonds (distance) C4'-P energy: -50.211 bonds (distance) P-C4' energy: -39.437 flat angles C4'-P-C4' energy: -45.452 flat angles P-C4'-P energy: -38.591 tors. eta vs tors. theta energy: -54.270 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: 6, replica: 2 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -649.600533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.600533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.302401 (E_RNA) where: Base-Base interactions energy: -448.335 where: short stacking energy: -192.592 Base-Backbone interact. energy: -1.130 local terms energy: -200.837498 where: bonds (distance) C4'-P energy: -29.496 bonds (distance) P-C4' energy: -45.070 flat angles C4'-P-C4' energy: -49.616 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -52.033 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: 7, replica: 10 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -644.129410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.129410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.079382 (E_RNA) where: Base-Base interactions energy: -433.655 where: short stacking energy: -180.599 Base-Backbone interact. energy: -1.113 local terms energy: -211.311256 where: bonds (distance) C4'-P energy: -36.613 bonds (distance) P-C4' energy: -47.618 flat angles C4'-P-C4' energy: -37.584 flat angles P-C4'-P energy: -30.050 tors. eta vs tors. theta energy: -59.445 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: 5 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -610.516996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.516996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.454148 (E_RNA) where: Base-Base interactions energy: -422.225 where: short stacking energy: -181.005 Base-Backbone interact. energy: -0.534 local terms energy: -188.694858 where: bonds (distance) C4'-P energy: -36.101 bonds (distance) P-C4' energy: -37.789 flat angles C4'-P-C4' energy: -39.848 flat angles P-C4'-P energy: -25.527 tors. eta vs tors. theta energy: -49.430 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: 9, replica: 6 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -588.882867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.882867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.388475 (E_RNA) where: Base-Base interactions energy: -402.025 where: short stacking energy: -171.053 Base-Backbone interact. energy: -1.018 local terms energy: -189.345309 where: bonds (distance) C4'-P energy: -30.811 bonds (distance) P-C4' energy: -36.713 flat angles C4'-P-C4' energy: -41.515 flat angles P-C4'-P energy: -27.767 tors. eta vs tors. theta energy: -52.539 Dist. restrs. and SS energy: 3.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -567.874598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.874598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.106453 (E_RNA) where: Base-Base interactions energy: -388.663 where: short stacking energy: -166.366 Base-Backbone interact. energy: 6.198 local terms energy: -186.641433 where: bonds (distance) C4'-P energy: -37.450 bonds (distance) P-C4' energy: -43.546 flat angles C4'-P-C4' energy: -42.086 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -40.017 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: 1 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -803.629949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.629949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.690075 (E_RNA) where: Base-Base interactions energy: -545.373 where: short stacking energy: -230.590 Base-Backbone interact. energy: -0.216 local terms energy: -259.101192 where: bonds (distance) C4'-P energy: -49.650 bonds (distance) P-C4' energy: -49.296 flat angles C4'-P-C4' energy: -53.427 flat angles P-C4'-P energy: -34.187 tors. eta vs tors. theta energy: -72.541 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -803.088983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.088983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.578253 (E_RNA) where: Base-Base interactions energy: -554.668 where: short stacking energy: -224.661 Base-Backbone interact. energy: -0.941 local terms energy: -249.969879 where: bonds (distance) C4'-P energy: -42.880 bonds (distance) P-C4' energy: -47.886 flat angles C4'-P-C4' energy: -54.777 flat angles P-C4'-P energy: -39.919 tors. eta vs tors. theta energy: -64.508 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: 253 Temperature: 1.000000 Total energy: -776.636034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.636034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.273433 (E_RNA) where: Base-Base interactions energy: -532.683 where: short stacking energy: -234.113 Base-Backbone interact. energy: -2.034 local terms energy: -242.556618 where: bonds (distance) C4'-P energy: -39.704 bonds (distance) P-C4' energy: -46.758 flat angles C4'-P-C4' energy: -48.507 flat angles P-C4'-P energy: -36.753 tors. eta vs tors. theta energy: -70.835 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: 4, replica: 8 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -741.961331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.961331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.489632 (E_RNA) where: Base-Base interactions energy: -543.545 where: short stacking energy: -229.187 Base-Backbone interact. energy: -1.303 local terms energy: -198.641655 where: bonds (distance) C4'-P energy: -35.418 bonds (distance) P-C4' energy: -38.194 flat angles C4'-P-C4' energy: -46.050 flat angles P-C4'-P energy: -26.387 tors. eta vs tors. theta energy: -52.592 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: 5, replica: 4 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -668.238508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.238508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.439558 (E_RNA) where: Base-Base interactions energy: -435.293 where: short stacking energy: -193.137 Base-Backbone interact. energy: -0.981 local terms energy: -232.165925 where: bonds (distance) C4'-P energy: -43.465 bonds (distance) P-C4' energy: -55.241 flat angles C4'-P-C4' energy: -46.355 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -64.059 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -655.982637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.982637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.985595 (E_RNA) where: Base-Base interactions energy: -433.919 where: short stacking energy: -194.158 Base-Backbone interact. energy: -1.332 local terms energy: -223.735276 where: bonds (distance) C4'-P energy: -44.101 bonds (distance) P-C4' energy: -44.190 flat angles C4'-P-C4' energy: -50.493 flat angles P-C4'-P energy: -28.439 tors. eta vs tors. theta energy: -56.513 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: 7, replica: 2 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -642.097623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.097623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.053648 (E_RNA) where: Base-Base interactions energy: -421.899 where: short stacking energy: -184.570 Base-Backbone interact. energy: -1.093 local terms energy: -221.061494 where: bonds (distance) C4'-P energy: -46.569 bonds (distance) P-C4' energy: -46.109 flat angles C4'-P-C4' energy: -46.382 flat angles P-C4'-P energy: -27.872 tors. eta vs tors. theta energy: -54.130 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: 8, replica: 6 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -592.493003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.493003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.974018 (E_RNA) where: Base-Base interactions energy: -399.671 where: short stacking energy: -168.194 Base-Backbone interact. energy: -0.443 local terms energy: -193.860048 where: bonds (distance) C4'-P energy: -41.669 bonds (distance) P-C4' energy: -44.336 flat angles C4'-P-C4' energy: -46.419 flat angles P-C4'-P energy: -28.587 tors. eta vs tors. theta energy: -32.848 Dist. restrs. and SS energy: 1.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -586.065979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.065979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.919142 (E_RNA) where: Base-Base interactions energy: -414.634 where: short stacking energy: -171.887 Base-Backbone interact. energy: -0.987 local terms energy: -171.298482 where: bonds (distance) C4'-P energy: -29.411 bonds (distance) P-C4' energy: -38.745 flat angles C4'-P-C4' energy: -37.048 flat angles P-C4'-P energy: -28.171 tors. eta vs tors. theta energy: -37.924 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: 10, replica: 9 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -560.065760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.065760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.608230 (E_RNA) where: Base-Base interactions energy: -390.327 where: short stacking energy: -155.351 Base-Backbone interact. energy: -0.639 local terms energy: -169.642647 where: bonds (distance) C4'-P energy: -36.446 bonds (distance) P-C4' energy: -34.354 flat angles C4'-P-C4' energy: -39.327 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -38.575 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -827.475845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.475845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.930964 (E_RNA) where: Base-Base interactions energy: -566.977 where: short stacking energy: -233.825 Base-Backbone interact. energy: -0.488 local terms energy: -260.465136 where: bonds (distance) C4'-P energy: -49.447 bonds (distance) P-C4' energy: -50.269 flat angles C4'-P-C4' energy: -48.635 flat angles P-C4'-P energy: -39.815 tors. eta vs tors. theta energy: -72.299 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -792.266300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.266300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.866012 (E_RNA) where: Base-Base interactions energy: -534.211 where: short stacking energy: -225.809 Base-Backbone interact. energy: -0.247 local terms energy: -258.408354 where: bonds (distance) C4'-P energy: -45.910 bonds (distance) P-C4' energy: -46.417 flat angles C4'-P-C4' energy: -48.999 flat angles P-C4'-P energy: -42.243 tors. eta vs tors. theta energy: -74.840 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: 3, replica: 3 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -789.301990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.301990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.776468 (E_RNA) where: Base-Base interactions energy: -533.594 where: short stacking energy: -236.059 Base-Backbone interact. energy: -0.065 local terms energy: -257.117002 where: bonds (distance) C4'-P energy: -42.726 bonds (distance) P-C4' energy: -48.871 flat angles C4'-P-C4' energy: -52.259 flat angles P-C4'-P energy: -36.743 tors. eta vs tors. theta energy: -76.517 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: 8 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -724.597703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.597703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.117203 (E_RNA) where: Base-Base interactions energy: -506.397 where: short stacking energy: -203.182 Base-Backbone interact. energy: -0.251 local terms energy: -219.468970 where: bonds (distance) C4'-P energy: -41.098 bonds (distance) P-C4' energy: -47.294 flat angles C4'-P-C4' energy: -48.025 flat angles P-C4'-P energy: -32.683 tors. eta vs tors. theta energy: -50.368 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: 5, replica: 4 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -651.930965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.930965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.603898 (E_RNA) where: Base-Base interactions energy: -445.958 where: short stacking energy: -184.444 Base-Backbone interact. energy: -0.297 local terms energy: -206.349601 where: bonds (distance) C4'-P energy: -43.218 bonds (distance) P-C4' energy: -40.846 flat angles C4'-P-C4' energy: -47.462 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -50.888 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: 6, replica: 10 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -650.084759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.084759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.744232 (E_RNA) where: Base-Base interactions energy: -432.062 where: short stacking energy: -194.751 Base-Backbone interact. energy: -0.228 local terms energy: -220.453786 where: bonds (distance) C4'-P energy: -39.137 bonds (distance) P-C4' energy: -43.411 flat angles C4'-P-C4' energy: -47.660 flat angles P-C4'-P energy: -27.287 tors. eta vs tors. theta energy: -62.959 Dist. restrs. and SS energy: 2.659 (S_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: 254 Temperature: 1.200000 Total energy: -645.124531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.124531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.836836 (E_RNA) where: Base-Base interactions energy: -445.537 where: short stacking energy: -189.982 Base-Backbone interact. energy: -0.330 local terms energy: -200.969856 where: bonds (distance) C4'-P energy: -35.523 bonds (distance) P-C4' energy: -48.679 flat angles C4'-P-C4' energy: -41.510 flat angles P-C4'-P energy: -28.335 tors. eta vs tors. theta energy: -46.923 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: 8, replica: 2 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -605.863826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.863826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.336198 (E_RNA) where: Base-Base interactions energy: -417.052 where: short stacking energy: -182.237 Base-Backbone interact. energy: -1.119 local terms energy: -189.165160 where: bonds (distance) C4'-P energy: -33.049 bonds (distance) P-C4' energy: -38.314 flat angles C4'-P-C4' energy: -48.821 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -49.019 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: 9, replica: 5 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -588.925597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.925597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.382289 (E_RNA) where: Base-Base interactions energy: -407.406 where: short stacking energy: -175.082 Base-Backbone interact. energy: 0.619 local terms energy: -183.594760 where: bonds (distance) C4'-P energy: -42.167 bonds (distance) P-C4' energy: -36.658 flat angles C4'-P-C4' energy: -39.990 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -43.313 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: 9 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -593.607881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.607881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.629333 (E_RNA) where: Base-Base interactions energy: -405.484 where: short stacking energy: -169.399 Base-Backbone interact. energy: 0.192 local terms energy: -189.337146 where: bonds (distance) C4'-P energy: -42.510 bonds (distance) P-C4' energy: -39.488 flat angles C4'-P-C4' energy: -39.982 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -44.951 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: 7 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -819.714409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.714409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.597948 (E_RNA) where: Base-Base interactions energy: -564.979 where: short stacking energy: -236.791 Base-Backbone interact. energy: -1.450 local terms energy: -256.168698 where: bonds (distance) C4'-P energy: -47.939 bonds (distance) P-C4' energy: -46.934 flat angles C4'-P-C4' energy: -53.512 flat angles P-C4'-P energy: -37.154 tors. eta vs tors. theta energy: -70.629 Dist. restrs. and SS energy: 2.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -807.914784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.914784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.259357 (E_RNA) where: Base-Base interactions energy: -547.951 where: short stacking energy: -234.418 Base-Backbone interact. energy: -0.143 local terms energy: -261.165209 where: bonds (distance) C4'-P energy: -46.652 bonds (distance) P-C4' energy: -53.136 flat angles C4'-P-C4' energy: -53.837 flat angles P-C4'-P energy: -35.996 tors. eta vs tors. theta energy: -71.544 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: 255 Temperature: 1.000000 Total energy: -780.550203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.550203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.509547 (E_RNA) where: Base-Base interactions energy: -521.683 where: short stacking energy: -237.160 Base-Backbone interact. energy: -0.232 local terms energy: -260.594669 where: bonds (distance) C4'-P energy: -42.375 bonds (distance) P-C4' energy: -49.535 flat angles C4'-P-C4' energy: -54.446 flat angles P-C4'-P energy: -39.539 tors. eta vs tors. theta energy: -74.700 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: 4, replica: 8 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -755.711586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.711586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.840391 (E_RNA) where: Base-Base interactions energy: -518.859 where: short stacking energy: -212.829 Base-Backbone interact. energy: -1.421 local terms energy: -236.560119 where: bonds (distance) C4'-P energy: -45.901 bonds (distance) P-C4' energy: -44.399 flat angles C4'-P-C4' energy: -50.204 flat angles P-C4'-P energy: -33.909 tors. eta vs tors. theta energy: -62.147 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: 5, replica: 4 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -670.301620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.301620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.207774 (E_RNA) where: Base-Base interactions energy: -450.789 where: short stacking energy: -199.264 Base-Backbone interact. energy: -0.934 local terms energy: -219.484108 where: bonds (distance) C4'-P energy: -37.971 bonds (distance) P-C4' energy: -44.707 flat angles C4'-P-C4' energy: -44.026 flat angles P-C4'-P energy: -29.082 tors. eta vs tors. theta energy: -63.698 Dist. restrs. and SS energy: 0.906 (S_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: 255 Temperature: 1.150000 Total energy: -641.727928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.727928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.111361 (E_RNA) where: Base-Base interactions energy: -434.412 where: short stacking energy: -177.435 Base-Backbone interact. energy: -0.978 local terms energy: -207.721917 where: bonds (distance) C4'-P energy: -40.233 bonds (distance) P-C4' energy: -37.694 flat angles C4'-P-C4' energy: -45.661 flat angles P-C4'-P energy: -29.444 tors. eta vs tors. theta energy: -54.691 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -636.536467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.536467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.141378 (E_RNA) where: Base-Base interactions energy: -416.284 where: short stacking energy: -183.001 Base-Backbone interact. energy: 0.019 local terms energy: -220.876630 where: bonds (distance) C4'-P energy: -50.829 bonds (distance) P-C4' energy: -35.414 flat angles C4'-P-C4' energy: -54.751 flat angles P-C4'-P energy: -26.404 tors. eta vs tors. theta energy: -53.479 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -625.115704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.115704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.655601 (E_RNA) where: Base-Base interactions energy: -416.358 where: short stacking energy: -177.570 Base-Backbone interact. energy: -0.253 local terms energy: -211.044553 where: bonds (distance) C4'-P energy: -44.573 bonds (distance) P-C4' energy: -35.542 flat angles C4'-P-C4' energy: -46.251 flat angles P-C4'-P energy: -29.985 tors. eta vs tors. theta energy: -54.693 Dist. restrs. and SS energy: 2.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -584.237543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.237543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.678787 (E_RNA) where: Base-Base interactions energy: -403.524 where: short stacking energy: -171.965 Base-Backbone interact. energy: 0.051 local terms energy: -184.206163 where: bonds (distance) C4'-P energy: -40.076 bonds (distance) P-C4' energy: -35.748 flat angles C4'-P-C4' energy: -37.112 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -52.244 Dist. restrs. and SS energy: 3.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -596.372099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.372099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.531247 (E_RNA) where: Base-Base interactions energy: -404.015 where: short stacking energy: -166.020 Base-Backbone interact. energy: 1.372 local terms energy: -194.888603 where: bonds (distance) C4'-P energy: -38.745 bonds (distance) P-C4' energy: -42.475 flat angles C4'-P-C4' energy: -39.041 flat angles P-C4'-P energy: -26.014 tors. eta vs tors. theta energy: -48.613 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: 3 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -796.120713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.120713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.304520 (E_RNA) where: Base-Base interactions energy: -537.849 where: short stacking energy: -235.916 Base-Backbone interact. energy: 0.999 local terms energy: -259.454402 where: bonds (distance) C4'-P energy: -54.343 bonds (distance) P-C4' energy: -43.393 flat angles C4'-P-C4' energy: -53.697 flat angles P-C4'-P energy: -33.067 tors. eta vs tors. theta energy: -74.955 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -807.806653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.806653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.394991 (E_RNA) where: Base-Base interactions energy: -549.856 where: short stacking energy: -236.478 Base-Backbone interact. energy: -0.959 local terms energy: -258.579564 where: bonds (distance) C4'-P energy: -47.234 bonds (distance) P-C4' energy: -45.984 flat angles C4'-P-C4' energy: -55.579 flat angles P-C4'-P energy: -41.090 tors. eta vs tors. theta energy: -68.693 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: 8 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -754.597900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.597900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.724628 (E_RNA) where: Base-Base interactions energy: -534.905 where: short stacking energy: -226.172 Base-Backbone interact. energy: 0.142 local terms energy: -220.961545 where: bonds (distance) C4'-P energy: -38.732 bonds (distance) P-C4' energy: -44.358 flat angles C4'-P-C4' energy: -53.983 flat angles P-C4'-P energy: -26.293 tors. eta vs tors. theta energy: -57.595 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: 4, replica: 1 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -735.185728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.185728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.279395 (E_RNA) where: Base-Base interactions energy: -511.242 where: short stacking energy: -226.481 Base-Backbone interact. energy: -0.517 local terms energy: -225.519438 where: bonds (distance) C4'-P energy: -48.375 bonds (distance) P-C4' energy: -37.823 flat angles C4'-P-C4' energy: -48.888 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -69.603 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: 5, replica: 10 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -650.089755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.089755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.910362 (E_RNA) where: Base-Base interactions energy: -437.729 where: short stacking energy: -208.320 Base-Backbone interact. energy: -2.044 local terms energy: -211.137401 where: bonds (distance) C4'-P energy: -46.655 bonds (distance) P-C4' energy: -46.479 flat angles C4'-P-C4' energy: -47.043 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -50.158 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -659.140586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.140586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.815942 (E_RNA) where: Base-Base interactions energy: -445.620 where: short stacking energy: -194.318 Base-Backbone interact. energy: -0.963 local terms energy: -213.233871 where: bonds (distance) C4'-P energy: -36.489 bonds (distance) P-C4' energy: -45.254 flat angles C4'-P-C4' energy: -40.781 flat angles P-C4'-P energy: -36.142 tors. eta vs tors. theta energy: -54.567 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: 5 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -640.429235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.429235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.552073 (E_RNA) where: Base-Base interactions energy: -437.617 where: short stacking energy: -191.950 Base-Backbone interact. energy: 1.719 local terms energy: -205.653286 where: bonds (distance) C4'-P energy: -41.696 bonds (distance) P-C4' energy: -36.562 flat angles C4'-P-C4' energy: -46.422 flat angles P-C4'-P energy: -28.142 tors. eta vs tors. theta energy: -52.832 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: 6 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -608.235530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.235530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.737846 (E_RNA) where: Base-Base interactions energy: -420.231 where: short stacking energy: -168.943 Base-Backbone interact. energy: -0.661 local terms energy: -188.846445 where: bonds (distance) C4'-P energy: -46.436 bonds (distance) P-C4' energy: -39.579 flat angles C4'-P-C4' energy: -41.812 flat angles P-C4'-P energy: -14.146 tors. eta vs tors. theta energy: -46.873 Dist. restrs. and SS energy: 1.502 (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: 2 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -597.348106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.348106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.142370 (E_RNA) where: Base-Base interactions energy: -405.810 where: short stacking energy: -175.815 Base-Backbone interact. energy: 0.391 local terms energy: -194.723129 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -48.109 flat angles C4'-P-C4' energy: -39.156 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -52.530 Dist. restrs. and SS energy: 2.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -564.086931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.086931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.529490 (E_RNA) where: Base-Base interactions energy: -374.065 where: short stacking energy: -144.180 Base-Backbone interact. energy: 0.487 local terms energy: -193.951546 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -40.967 flat angles C4'-P-C4' energy: -48.124 flat angles P-C4'-P energy: -30.907 tors. eta vs tors. theta energy: -46.474 Dist. restrs. and SS energy: 3.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -810.440814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.440814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.630368 (E_RNA) where: Base-Base interactions energy: -542.255 where: short stacking energy: -226.439 Base-Backbone interact. energy: -0.601 local terms energy: -267.774189 where: bonds (distance) C4'-P energy: -50.098 bonds (distance) P-C4' energy: -53.883 flat angles C4'-P-C4' energy: -56.700 flat angles P-C4'-P energy: -35.251 tors. eta vs tors. theta energy: -71.841 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -796.040680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.040680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.133619 (E_RNA) where: Base-Base interactions energy: -541.633 where: short stacking energy: -213.529 Base-Backbone interact. energy: 0.474 local terms energy: -256.975364 where: bonds (distance) C4'-P energy: -46.145 bonds (distance) P-C4' energy: -52.836 flat angles C4'-P-C4' energy: -54.837 flat angles P-C4'-P energy: -35.308 tors. eta vs tors. theta energy: -67.850 Dist. restrs. and SS energy: 2.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -754.118631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.118631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.660489 (E_RNA) where: Base-Base interactions energy: -525.584 where: short stacking energy: -216.058 Base-Backbone interact. energy: 1.463 local terms energy: -230.539702 where: bonds (distance) C4'-P energy: -44.235 bonds (distance) P-C4' energy: -42.970 flat angles C4'-P-C4' energy: -51.627 flat angles P-C4'-P energy: -27.141 tors. eta vs tors. theta energy: -64.567 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -748.898141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.898141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.394618 (E_RNA) where: Base-Base interactions energy: -493.050 where: short stacking energy: -212.881 Base-Backbone interact. energy: -0.666 local terms energy: -256.678408 where: bonds (distance) C4'-P energy: -52.738 bonds (distance) P-C4' energy: -54.785 flat angles C4'-P-C4' energy: -52.158 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -74.400 Dist. restrs. and SS energy: 1.496 (S_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: 257 Temperature: 1.100000 Total energy: -674.634912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.634912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.937500 (E_RNA) where: Base-Base interactions energy: -446.302 where: short stacking energy: -181.904 Base-Backbone interact. energy: -0.344 local terms energy: -228.292210 where: bonds (distance) C4'-P energy: -42.915 bonds (distance) P-C4' energy: -44.460 flat angles C4'-P-C4' energy: -45.775 flat angles P-C4'-P energy: -36.980 tors. eta vs tors. theta energy: -58.161 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -636.631493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.631493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.101816 (E_RNA) where: Base-Base interactions energy: -419.316 where: short stacking energy: -181.791 Base-Backbone interact. energy: 0.042 local terms energy: -218.828228 where: bonds (distance) C4'-P energy: -39.061 bonds (distance) P-C4' energy: -42.573 flat angles C4'-P-C4' energy: -43.166 flat angles P-C4'-P energy: -31.027 tors. eta vs tors. theta energy: -63.002 Dist. restrs. and SS energy: 1.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -631.646776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.646776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.674561 (E_RNA) where: Base-Base interactions energy: -417.983 where: short stacking energy: -179.379 Base-Backbone interact. energy: -0.306 local terms energy: -215.385183 where: bonds (distance) C4'-P energy: -39.231 bonds (distance) P-C4' energy: -42.143 flat angles C4'-P-C4' energy: -45.488 flat angles P-C4'-P energy: -36.006 tors. eta vs tors. theta energy: -52.517 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: 257 Temperature: 1.250000 Total energy: -626.661839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.661839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.381295 (E_RNA) where: Base-Base interactions energy: -430.821 where: short stacking energy: -187.663 Base-Backbone interact. energy: -0.508 local terms energy: -197.052484 where: bonds (distance) C4'-P energy: -33.740 bonds (distance) P-C4' energy: -40.600 flat angles C4'-P-C4' energy: -48.882 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -48.752 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: 9, replica: 6 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -594.420343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.420343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.786470 (E_RNA) where: Base-Base interactions energy: -403.823 where: short stacking energy: -154.858 Base-Backbone interact. energy: -1.073 local terms energy: -190.891042 where: bonds (distance) C4'-P energy: -31.032 bonds (distance) P-C4' energy: -40.814 flat angles C4'-P-C4' energy: -48.901 flat angles P-C4'-P energy: -30.281 tors. eta vs tors. theta energy: -39.863 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: 10, replica: 9 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -558.121355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.121355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.663050 (E_RNA) where: Base-Base interactions energy: -372.523 where: short stacking energy: -146.090 Base-Backbone interact. energy: -1.004 local terms energy: -192.136449 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -50.994 flat angles C4'-P-C4' energy: -43.516 flat angles P-C4'-P energy: -26.378 tors. eta vs tors. theta energy: -41.710 Dist. restrs. and SS energy: 7.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -826.367684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.367684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.205510 (E_RNA) where: Base-Base interactions energy: -567.293 where: short stacking energy: -239.646 Base-Backbone interact. energy: -0.487 local terms energy: -260.426409 where: bonds (distance) C4'-P energy: -44.067 bonds (distance) P-C4' energy: -49.969 flat angles C4'-P-C4' energy: -58.469 flat angles P-C4'-P energy: -33.891 tors. eta vs tors. theta energy: -74.031 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: 7 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -802.536604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.536604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.737575 (E_RNA) where: Base-Base interactions energy: -556.159 where: short stacking energy: -220.416 Base-Backbone interact. energy: -1.085 local terms energy: -246.493465 where: bonds (distance) C4'-P energy: -44.394 bonds (distance) P-C4' energy: -45.593 flat angles C4'-P-C4' energy: -55.282 flat angles P-C4'-P energy: -33.477 tors. eta vs tors. theta energy: -67.747 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: 3, replica: 1 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -750.002640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.002640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.204335 (E_RNA) where: Base-Base interactions energy: -515.362 where: short stacking energy: -218.308 Base-Backbone interact. energy: -1.381 local terms energy: -235.461270 where: bonds (distance) C4'-P energy: -38.645 bonds (distance) P-C4' energy: -43.542 flat angles C4'-P-C4' energy: -49.011 flat angles P-C4'-P energy: -35.952 tors. eta vs tors. theta energy: -68.311 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: 4, replica: 8 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -739.292992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.292992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.326527 (E_RNA) where: Base-Base interactions energy: -505.044 where: short stacking energy: -209.797 Base-Backbone interact. energy: -2.256 local terms energy: -233.026443 where: bonds (distance) C4'-P energy: -39.747 bonds (distance) P-C4' energy: -35.084 flat angles C4'-P-C4' energy: -56.770 flat angles P-C4'-P energy: -36.736 tors. eta vs tors. theta energy: -64.690 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: 5, replica: 10 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -682.025819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.025819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.794751 (E_RNA) where: Base-Base interactions energy: -446.924 where: short stacking energy: -193.081 Base-Backbone interact. energy: 0.018 local terms energy: -235.888555 where: bonds (distance) C4'-P energy: -44.828 bonds (distance) P-C4' energy: -50.026 flat angles C4'-P-C4' energy: -49.423 flat angles P-C4'-P energy: -32.923 tors. eta vs tors. theta energy: -58.689 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -649.277866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.277866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.034044 (E_RNA) where: Base-Base interactions energy: -436.927 where: short stacking energy: -193.754 Base-Backbone interact. energy: 5.762 local terms energy: -220.869292 where: bonds (distance) C4'-P energy: -43.193 bonds (distance) P-C4' energy: -42.894 flat angles C4'-P-C4' energy: -48.463 flat angles P-C4'-P energy: -26.141 tors. eta vs tors. theta energy: -60.177 Dist. restrs. and SS energy: 2.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -648.878775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.878775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.466378 (E_RNA) where: Base-Base interactions energy: -415.526 where: short stacking energy: -198.697 Base-Backbone interact. energy: -0.732 local terms energy: -234.207833 where: bonds (distance) C4'-P energy: -50.367 bonds (distance) P-C4' energy: -37.069 flat angles C4'-P-C4' energy: -46.353 flat angles P-C4'-P energy: -33.044 tors. eta vs tors. theta energy: -67.375 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: 8, replica: 4 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -606.558404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.558404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.864352 (E_RNA) where: Base-Base interactions energy: -412.186 where: short stacking energy: -158.222 Base-Backbone interact. energy: -1.541 local terms energy: -193.137036 where: bonds (distance) C4'-P energy: -39.189 bonds (distance) P-C4' energy: -46.227 flat angles C4'-P-C4' energy: -38.931 flat angles P-C4'-P energy: -30.027 tors. eta vs tors. theta energy: -38.764 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: 9, replica: 6 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -618.438562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.438562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.623439 (E_RNA) where: Base-Base interactions energy: -409.763 where: short stacking energy: -182.678 Base-Backbone interact. energy: -0.721 local terms energy: -209.139456 where: bonds (distance) C4'-P energy: -29.343 bonds (distance) P-C4' energy: -36.014 flat angles C4'-P-C4' energy: -50.768 flat angles P-C4'-P energy: -34.222 tors. eta vs tors. theta energy: -58.792 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: 10, replica: 9 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -596.501945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.501945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.124107 (E_RNA) where: Base-Base interactions energy: -392.855 where: short stacking energy: -159.535 Base-Backbone interact. energy: -0.142 local terms energy: -205.126678 where: bonds (distance) C4'-P energy: -37.161 bonds (distance) P-C4' energy: -42.205 flat angles C4'-P-C4' energy: -46.165 flat angles P-C4'-P energy: -31.983 tors. eta vs tors. theta energy: -47.612 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: 1, replica: 3 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -810.989373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.989373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.993026 (E_RNA) where: Base-Base interactions energy: -551.399 where: short stacking energy: -237.636 Base-Backbone interact. energy: 0.685 local terms energy: -261.279111 where: bonds (distance) C4'-P energy: -42.972 bonds (distance) P-C4' energy: -53.403 flat angles C4'-P-C4' energy: -52.182 flat angles P-C4'-P energy: -40.984 tors. eta vs tors. theta energy: -71.738 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: 2, replica: 7 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -796.761335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.761335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.092588 (E_RNA) where: Base-Base interactions energy: -547.869 where: short stacking energy: -224.925 Base-Backbone interact. energy: -1.990 local terms energy: -247.232836 where: bonds (distance) C4'-P energy: -43.967 bonds (distance) P-C4' energy: -42.331 flat angles C4'-P-C4' energy: -56.505 flat angles P-C4'-P energy: -36.107 tors. eta vs tors. theta energy: -68.322 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: 1 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -765.729333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.729333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.077863 (E_RNA) where: Base-Base interactions energy: -528.539 where: short stacking energy: -219.250 Base-Backbone interact. energy: -2.004 local terms energy: -236.534865 where: bonds (distance) C4'-P energy: -42.202 bonds (distance) P-C4' energy: -44.569 flat angles C4'-P-C4' energy: -49.475 flat angles P-C4'-P energy: -31.507 tors. eta vs tors. theta energy: -68.782 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: 4, replica: 8 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -699.581098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.581098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.490316 (E_RNA) where: Base-Base interactions energy: -476.254 where: short stacking energy: -214.326 Base-Backbone interact. energy: -0.460 local terms energy: -223.775949 where: bonds (distance) C4'-P energy: -40.706 bonds (distance) P-C4' energy: -34.029 flat angles C4'-P-C4' energy: -52.245 flat angles P-C4'-P energy: -32.733 tors. eta vs tors. theta energy: -64.062 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: 5, replica: 10 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -671.748862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.748862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.649823 (E_RNA) where: Base-Base interactions energy: -444.344 where: short stacking energy: -187.765 Base-Backbone interact. energy: -1.178 local terms energy: -228.127903 where: bonds (distance) C4'-P energy: -50.741 bonds (distance) P-C4' energy: -43.832 flat angles C4'-P-C4' energy: -48.457 flat angles P-C4'-P energy: -34.561 tors. eta vs tors. theta energy: -50.537 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: 5 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -641.127094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.127094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.305198 (E_RNA) where: Base-Base interactions energy: -435.875 where: short stacking energy: -195.486 Base-Backbone interact. energy: 0.678 local terms energy: -207.108542 where: bonds (distance) C4'-P energy: -38.440 bonds (distance) P-C4' energy: -49.937 flat angles C4'-P-C4' energy: -42.091 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -52.932 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: 2 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -627.337480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.337480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.308667 (E_RNA) where: Base-Base interactions energy: -426.791 where: short stacking energy: -176.954 Base-Backbone interact. energy: -0.605 local terms energy: -200.912553 where: bonds (distance) C4'-P energy: -37.157 bonds (distance) P-C4' energy: -42.106 flat angles C4'-P-C4' energy: -42.338 flat angles P-C4'-P energy: -33.710 tors. eta vs tors. theta energy: -45.602 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: 8, replica: 4 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -598.407667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.407667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.599105 (E_RNA) where: Base-Base interactions energy: -410.312 where: short stacking energy: -173.171 Base-Backbone interact. energy: 0.756 local terms energy: -190.043668 where: bonds (distance) C4'-P energy: -29.388 bonds (distance) P-C4' energy: -43.849 flat angles C4'-P-C4' energy: -45.172 flat angles P-C4'-P energy: -27.437 tors. eta vs tors. theta energy: -44.197 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: 9, replica: 6 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -588.177902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.177902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.602523 (E_RNA) where: Base-Base interactions energy: -400.388 where: short stacking energy: -170.432 Base-Backbone interact. energy: 0.335 local terms energy: -188.549577 where: bonds (distance) C4'-P energy: -37.318 bonds (distance) P-C4' energy: -31.669 flat angles C4'-P-C4' energy: -38.155 flat angles P-C4'-P energy: -29.822 tors. eta vs tors. theta energy: -51.585 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -564.474694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.474694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.623939 (E_RNA) where: Base-Base interactions energy: -366.598 where: short stacking energy: -163.272 Base-Backbone interact. energy: -1.015 local terms energy: -198.011618 where: bonds (distance) C4'-P energy: -36.158 bonds (distance) P-C4' energy: -42.553 flat angles C4'-P-C4' energy: -41.427 flat angles P-C4'-P energy: -30.008 tors. eta vs tors. theta energy: -47.866 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -805.727441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.727441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.030107 (E_RNA) where: Base-Base interactions energy: -552.793 where: short stacking energy: -228.401 Base-Backbone interact. energy: -1.341 local terms energy: -252.896586 where: bonds (distance) C4'-P energy: -47.353 bonds (distance) P-C4' energy: -46.541 flat angles C4'-P-C4' energy: -51.990 flat angles P-C4'-P energy: -36.972 tors. eta vs tors. theta energy: -70.041 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: 2, replica: 7 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -789.860323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.860323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.175023 (E_RNA) where: Base-Base interactions energy: -535.316 where: short stacking energy: -229.973 Base-Backbone interact. energy: -0.921 local terms energy: -255.937321 where: bonds (distance) C4'-P energy: -50.739 bonds (distance) P-C4' energy: -38.217 flat angles C4'-P-C4' energy: -54.861 flat angles P-C4'-P energy: -39.403 tors. eta vs tors. theta energy: -72.718 Dist. restrs. and SS energy: 2.315 (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: 260 Temperature: 1.000000 Total energy: -770.347513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.347513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.178113 (E_RNA) where: Base-Base interactions energy: -536.964 where: short stacking energy: -212.659 Base-Backbone interact. energy: -1.391 local terms energy: -233.823301 where: bonds (distance) C4'-P energy: -45.310 bonds (distance) P-C4' energy: -42.082 flat angles C4'-P-C4' energy: -53.252 flat angles P-C4'-P energy: -34.879 tors. eta vs tors. theta energy: -58.300 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: 4, replica: 8 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -718.986253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.986253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.180215 (E_RNA) where: Base-Base interactions energy: -499.200 where: short stacking energy: -219.955 Base-Backbone interact. energy: -0.043 local terms energy: -220.937321 where: bonds (distance) C4'-P energy: -44.569 bonds (distance) P-C4' energy: -34.906 flat angles C4'-P-C4' energy: -47.830 flat angles P-C4'-P energy: -27.308 tors. eta vs tors. theta energy: -66.325 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: 5, replica: 10 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -677.891766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.891766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.982642 (E_RNA) where: Base-Base interactions energy: -454.947 where: short stacking energy: -184.837 Base-Backbone interact. energy: 0.650 local terms energy: -225.685280 where: bonds (distance) C4'-P energy: -53.910 bonds (distance) P-C4' energy: -45.441 flat angles C4'-P-C4' energy: -46.613 flat angles P-C4'-P energy: -26.670 tors. eta vs tors. theta energy: -53.051 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: 6, replica: 5 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -657.601627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.601627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.175858 (E_RNA) where: Base-Base interactions energy: -424.424 where: short stacking energy: -194.170 Base-Backbone interact. energy: -1.593 local terms energy: -234.158155 where: bonds (distance) C4'-P energy: -51.497 bonds (distance) P-C4' energy: -46.602 flat angles C4'-P-C4' energy: -46.026 flat angles P-C4'-P energy: -32.934 tors. eta vs tors. theta energy: -57.100 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: 7, replica: 4 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -607.077194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.077194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.982039 (E_RNA) where: Base-Base interactions energy: -408.908 where: short stacking energy: -174.656 Base-Backbone interact. energy: -0.241 local terms energy: -199.832710 where: bonds (distance) C4'-P energy: -37.149 bonds (distance) P-C4' energy: -35.646 flat angles C4'-P-C4' energy: -48.337 flat angles P-C4'-P energy: -33.083 tors. eta vs tors. theta energy: -45.618 Dist. restrs. and SS energy: 1.905 (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: 2 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -603.868211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.868211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.600295 (E_RNA) where: Base-Base interactions energy: -404.668 where: short stacking energy: -173.442 Base-Backbone interact. energy: 5.856 local terms energy: -206.787632 where: bonds (distance) C4'-P energy: -34.238 bonds (distance) P-C4' energy: -38.943 flat angles C4'-P-C4' energy: -43.425 flat angles P-C4'-P energy: -35.087 tors. eta vs tors. theta energy: -55.095 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: 9, replica: 9 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -589.574065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.574065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.391315 (E_RNA) where: Base-Base interactions energy: -401.438 where: short stacking energy: -169.432 Base-Backbone interact. energy: 1.141 local terms energy: -191.094260 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -41.987 flat angles C4'-P-C4' energy: -39.012 flat angles P-C4'-P energy: -33.812 tors. eta vs tors. theta energy: -48.522 Dist. restrs. and SS energy: 1.817 (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: 6 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -603.439559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.439559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.045161 (E_RNA) where: Base-Base interactions energy: -415.922 where: short stacking energy: -169.208 Base-Backbone interact. energy: -1.261 local terms energy: -187.861861 where: bonds (distance) C4'-P energy: -41.566 bonds (distance) P-C4' energy: -36.855 flat angles C4'-P-C4' energy: -40.983 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -47.317 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: 1, replica: 3 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -806.848119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.848119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.345178 (E_RNA) where: Base-Base interactions energy: -556.505 where: short stacking energy: -222.193 Base-Backbone interact. energy: -0.939 local terms energy: -249.901668 where: bonds (distance) C4'-P energy: -46.050 bonds (distance) P-C4' energy: -48.237 flat angles C4'-P-C4' energy: -51.143 flat angles P-C4'-P energy: -32.573 tors. eta vs tors. theta energy: -71.899 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -808.315854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.315854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.748316 (E_RNA) where: Base-Base interactions energy: -567.840 where: short stacking energy: -236.173 Base-Backbone interact. energy: 0.539 local terms energy: -241.447538 where: bonds (distance) C4'-P energy: -43.791 bonds (distance) P-C4' energy: -51.728 flat angles C4'-P-C4' energy: -47.726 flat angles P-C4'-P energy: -31.751 tors. eta vs tors. theta energy: -66.453 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -749.313740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.313740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.280651 (E_RNA) where: Base-Base interactions energy: -516.040 where: short stacking energy: -199.427 Base-Backbone interact. energy: -0.504 local terms energy: -234.736442 where: bonds (distance) C4'-P energy: -50.769 bonds (distance) P-C4' energy: -45.589 flat angles C4'-P-C4' energy: -48.529 flat angles P-C4'-P energy: -30.766 tors. eta vs tors. theta energy: -59.083 Dist. restrs. and SS energy: 1.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -720.624114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.624114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.791219 (E_RNA) where: Base-Base interactions energy: -482.577 where: short stacking energy: -218.001 Base-Backbone interact. energy: 0.103 local terms energy: -239.317878 where: bonds (distance) C4'-P energy: -49.210 bonds (distance) P-C4' energy: -37.657 flat angles C4'-P-C4' energy: -53.690 flat angles P-C4'-P energy: -27.373 tors. eta vs tors. theta energy: -71.387 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: 5, replica: 10 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -661.211061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.211061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.277451 (E_RNA) where: Base-Base interactions energy: -455.385 where: short stacking energy: -203.504 Base-Backbone interact. energy: 3.268 local terms energy: -211.160318 where: bonds (distance) C4'-P energy: -39.599 bonds (distance) P-C4' energy: -39.565 flat angles C4'-P-C4' energy: -45.531 flat angles P-C4'-P energy: -27.394 tors. eta vs tors. theta energy: -59.072 Dist. restrs. and SS energy: 2.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -656.976507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.976507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.092068 (E_RNA) where: Base-Base interactions energy: -434.555 where: short stacking energy: -196.518 Base-Backbone interact. energy: 0.133 local terms energy: -224.670081 where: bonds (distance) C4'-P energy: -43.710 bonds (distance) P-C4' energy: -41.933 flat angles C4'-P-C4' energy: -41.300 flat angles P-C4'-P energy: -37.219 tors. eta vs tors. theta energy: -60.508 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: 7, replica: 4 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -636.832149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.832149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.652035 (E_RNA) where: Base-Base interactions energy: -427.683 where: short stacking energy: -177.060 Base-Backbone interact. energy: -1.382 local terms energy: -208.586958 where: bonds (distance) C4'-P energy: -41.311 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -42.636 flat angles P-C4'-P energy: -35.694 tors. eta vs tors. theta energy: -58.257 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: 8, replica: 2 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -616.264225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.264225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.425130 (E_RNA) where: Base-Base interactions energy: -414.242 where: short stacking energy: -179.948 Base-Backbone interact. energy: -0.819 local terms energy: -202.364572 where: bonds (distance) C4'-P energy: -38.574 bonds (distance) P-C4' energy: -34.598 flat angles C4'-P-C4' energy: -48.275 flat angles P-C4'-P energy: -26.786 tors. eta vs tors. theta energy: -54.132 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: 9, replica: 9 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -588.738898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.738898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.026661 (E_RNA) where: Base-Base interactions energy: -407.155 where: short stacking energy: -163.002 Base-Backbone interact. energy: 2.245 local terms energy: -185.117267 where: bonds (distance) C4'-P energy: -30.748 bonds (distance) P-C4' energy: -35.399 flat angles C4'-P-C4' energy: -43.396 flat angles P-C4'-P energy: -25.875 tors. eta vs tors. theta energy: -49.699 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: 10, replica: 6 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -590.107057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.107057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.760593 (E_RNA) where: Base-Base interactions energy: -404.412 where: short stacking energy: -168.336 Base-Backbone interact. energy: -0.791 local terms energy: -185.557103 where: bonds (distance) C4'-P energy: -36.525 bonds (distance) P-C4' energy: -30.764 flat angles C4'-P-C4' energy: -45.587 flat angles P-C4'-P energy: -18.359 tors. eta vs tors. theta energy: -54.322 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: 1, replica: 7 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -792.165865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.165865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.470329 (E_RNA) where: Base-Base interactions energy: -538.855 where: short stacking energy: -222.906 Base-Backbone interact. energy: -1.020 local terms energy: -252.596143 where: bonds (distance) C4'-P energy: -43.262 bonds (distance) P-C4' energy: -49.806 flat angles C4'-P-C4' energy: -55.732 flat angles P-C4'-P energy: -36.145 tors. eta vs tors. theta energy: -67.652 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: 2, replica: 3 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -792.545846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.545846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.373265 (E_RNA) where: Base-Base interactions energy: -540.668 where: short stacking energy: -221.890 Base-Backbone interact. energy: -1.023 local terms energy: -251.682682 where: bonds (distance) C4'-P energy: -51.347 bonds (distance) P-C4' energy: -43.689 flat angles C4'-P-C4' energy: -47.208 flat angles P-C4'-P energy: -42.795 tors. eta vs tors. theta energy: -66.643 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -752.018662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.018662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.014587 (E_RNA) where: Base-Base interactions energy: -530.614 where: short stacking energy: -224.389 Base-Backbone interact. energy: -1.747 local terms energy: -222.654249 where: bonds (distance) C4'-P energy: -44.817 bonds (distance) P-C4' energy: -38.633 flat angles C4'-P-C4' energy: -43.879 flat angles P-C4'-P energy: -33.028 tors. eta vs tors. theta energy: -62.298 Dist. restrs. and SS energy: 2.996 (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: 8 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -707.607229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.607229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.204837 (E_RNA) where: Base-Base interactions energy: -474.574 where: short stacking energy: -200.786 Base-Backbone interact. energy: -0.940 local terms energy: -232.690772 where: bonds (distance) C4'-P energy: -44.944 bonds (distance) P-C4' energy: -36.606 flat angles C4'-P-C4' energy: -56.566 flat angles P-C4'-P energy: -34.030 tors. eta vs tors. theta energy: -60.545 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -670.246240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.246240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.787464 (E_RNA) where: Base-Base interactions energy: -457.616 where: short stacking energy: -183.554 Base-Backbone interact. energy: 0.020 local terms energy: -215.191531 where: bonds (distance) C4'-P energy: -39.877 bonds (distance) P-C4' energy: -46.483 flat angles C4'-P-C4' energy: -51.945 flat angles P-C4'-P energy: -25.897 tors. eta vs tors. theta energy: -50.990 Dist. restrs. and SS energy: 2.541 (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: 5 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -657.869055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.869055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.217790 (E_RNA) where: Base-Base interactions energy: -445.585 where: short stacking energy: -192.334 Base-Backbone interact. energy: -0.376 local terms energy: -212.256752 where: bonds (distance) C4'-P energy: -38.838 bonds (distance) P-C4' energy: -45.230 flat angles C4'-P-C4' energy: -45.021 flat angles P-C4'-P energy: -26.359 tors. eta vs tors. theta energy: -56.809 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: 7, replica: 4 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -638.925013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.925013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.323389 (E_RNA) where: Base-Base interactions energy: -429.445 where: short stacking energy: -187.474 Base-Backbone interact. energy: -0.117 local terms energy: -212.761379 where: bonds (distance) C4'-P energy: -37.196 bonds (distance) P-C4' energy: -39.665 flat angles C4'-P-C4' energy: -50.852 flat angles P-C4'-P energy: -32.621 tors. eta vs tors. theta energy: -52.428 Dist. restrs. and SS energy: 3.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -603.237871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.237871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.247908 (E_RNA) where: Base-Base interactions energy: -415.914 where: short stacking energy: -187.232 Base-Backbone interact. energy: -1.883 local terms energy: -186.450290 where: bonds (distance) C4'-P energy: -45.657 bonds (distance) P-C4' energy: -41.640 flat angles C4'-P-C4' energy: -38.515 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -41.649 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: 9, replica: 9 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -594.760986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.760986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.927370 (E_RNA) where: Base-Base interactions energy: -384.798 where: short stacking energy: -163.597 Base-Backbone interact. energy: -0.051 local terms energy: -211.078307 where: bonds (distance) C4'-P energy: -38.404 bonds (distance) P-C4' energy: -52.738 flat angles C4'-P-C4' energy: -48.028 flat angles P-C4'-P energy: -28.647 tors. eta vs tors. theta energy: -43.262 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: 10, replica: 6 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -558.629186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.629186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.094833 (E_RNA) where: Base-Base interactions energy: -386.488 where: short stacking energy: -155.545 Base-Backbone interact. energy: 0.464 local terms energy: -173.071144 where: bonds (distance) C4'-P energy: -36.722 bonds (distance) P-C4' energy: -43.917 flat angles C4'-P-C4' energy: -45.837 flat angles P-C4'-P energy: -10.796 tors. eta vs tors. theta energy: -35.799 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -790.190011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.190011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.706663 (E_RNA) where: Base-Base interactions energy: -551.401 where: short stacking energy: -220.410 Base-Backbone interact. energy: -0.319 local terms energy: -238.986577 where: bonds (distance) C4'-P energy: -41.755 bonds (distance) P-C4' energy: -53.753 flat angles C4'-P-C4' energy: -47.829 flat angles P-C4'-P energy: -36.061 tors. eta vs tors. theta energy: -59.589 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: 2, replica: 3 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -805.902993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.902993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.558312 (E_RNA) where: Base-Base interactions energy: -554.091 where: short stacking energy: -228.950 Base-Backbone interact. energy: -0.777 local terms energy: -251.690574 where: bonds (distance) C4'-P energy: -43.216 bonds (distance) P-C4' energy: -45.968 flat angles C4'-P-C4' energy: -49.571 flat angles P-C4'-P energy: -40.143 tors. eta vs tors. theta energy: -72.792 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -749.980993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.980993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.792390 (E_RNA) where: Base-Base interactions energy: -523.036 where: short stacking energy: -213.751 Base-Backbone interact. energy: 0.802 local terms energy: -229.558172 where: bonds (distance) C4'-P energy: -43.007 bonds (distance) P-C4' energy: -40.843 flat angles C4'-P-C4' energy: -49.034 flat angles P-C4'-P energy: -37.252 tors. eta vs tors. theta energy: -59.421 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: 4, replica: 8 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -715.248956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.248956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.949646 (E_RNA) where: Base-Base interactions energy: -479.023 where: short stacking energy: -194.682 Base-Backbone interact. energy: -0.413 local terms energy: -236.513947 where: bonds (distance) C4'-P energy: -42.465 bonds (distance) P-C4' energy: -50.694 flat angles C4'-P-C4' energy: -44.037 flat angles P-C4'-P energy: -38.987 tors. eta vs tors. theta energy: -60.331 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: 5, replica: 10 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -669.524763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.524763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.948870 (E_RNA) where: Base-Base interactions energy: -447.554 where: short stacking energy: -193.965 Base-Backbone interact. energy: 0.926 local terms energy: -224.321418 where: bonds (distance) C4'-P energy: -41.421 bonds (distance) P-C4' energy: -50.166 flat angles C4'-P-C4' energy: -41.238 flat angles P-C4'-P energy: -31.386 tors. eta vs tors. theta energy: -60.111 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: 6, replica: 4 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -652.716692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.716692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.732316 (E_RNA) where: Base-Base interactions energy: -439.852 where: short stacking energy: -190.531 Base-Backbone interact. energy: 1.124 local terms energy: -216.004200 where: bonds (distance) C4'-P energy: -46.059 bonds (distance) P-C4' energy: -43.839 flat angles C4'-P-C4' energy: -45.372 flat angles P-C4'-P energy: -29.126 tors. eta vs tors. theta energy: -51.607 Dist. restrs. and SS energy: 2.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -608.277728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.277728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.448044 (E_RNA) where: Base-Base interactions energy: -392.216 where: short stacking energy: -165.493 Base-Backbone interact. energy: -0.193 local terms energy: -218.038576 where: bonds (distance) C4'-P energy: -41.065 bonds (distance) P-C4' energy: -45.880 flat angles C4'-P-C4' energy: -48.120 flat angles P-C4'-P energy: -34.757 tors. eta vs tors. theta energy: -48.216 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: 8, replica: 2 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -612.906225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.906225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.920868 (E_RNA) where: Base-Base interactions energy: -398.056 where: short stacking energy: -165.818 Base-Backbone interact. energy: 0.603 local terms energy: -216.467419 where: bonds (distance) C4'-P energy: -34.968 bonds (distance) P-C4' energy: -46.612 flat angles C4'-P-C4' energy: -47.130 flat angles P-C4'-P energy: -35.366 tors. eta vs tors. theta energy: -52.391 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -594.365431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.365431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.787987 (E_RNA) where: Base-Base interactions energy: -402.177 where: short stacking energy: -177.930 Base-Backbone interact. energy: 0.349 local terms energy: -193.960746 where: bonds (distance) C4'-P energy: -42.158 bonds (distance) P-C4' energy: -38.997 flat angles C4'-P-C4' energy: -44.564 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -46.636 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: 10, replica: 6 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -581.088925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.088925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.502340 (E_RNA) where: Base-Base interactions energy: -394.363 where: short stacking energy: -161.378 Base-Backbone interact. energy: -0.020 local terms energy: -189.118953 where: bonds (distance) C4'-P energy: -34.234 bonds (distance) P-C4' energy: -38.977 flat angles C4'-P-C4' energy: -41.559 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -49.342 Dist. restrs. and SS energy: 2.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -816.110829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.110829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.028866 (E_RNA) where: Base-Base interactions energy: -575.084 where: short stacking energy: -259.972 Base-Backbone interact. energy: -0.717 local terms energy: -241.228426 where: bonds (distance) C4'-P energy: -37.105 bonds (distance) P-C4' energy: -48.513 flat angles C4'-P-C4' energy: -51.179 flat angles P-C4'-P energy: -29.489 tors. eta vs tors. theta energy: -74.941 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -794.894806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.894806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.422389 (E_RNA) where: Base-Base interactions energy: -551.515 where: short stacking energy: -232.551 Base-Backbone interact. energy: -1.819 local terms energy: -243.088425 where: bonds (distance) C4'-P energy: -40.824 bonds (distance) P-C4' energy: -46.693 flat angles C4'-P-C4' energy: -52.854 flat angles P-C4'-P energy: -30.579 tors. eta vs tors. theta energy: -72.138 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: 3, replica: 1 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -762.075227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.075227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.282485 (E_RNA) where: Base-Base interactions energy: -519.221 where: short stacking energy: -212.631 Base-Backbone interact. energy: 0.447 local terms energy: -244.508522 where: bonds (distance) C4'-P energy: -44.920 bonds (distance) P-C4' energy: -42.668 flat angles C4'-P-C4' energy: -50.205 flat angles P-C4'-P energy: -37.460 tors. eta vs tors. theta energy: -69.255 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: 4, replica: 8 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -713.399440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.399440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.356936 (E_RNA) where: Base-Base interactions energy: -485.838 where: short stacking energy: -210.146 Base-Backbone interact. energy: -0.316 local terms energy: -228.202750 where: bonds (distance) C4'-P energy: -42.113 bonds (distance) P-C4' energy: -44.005 flat angles C4'-P-C4' energy: -46.408 flat angles P-C4'-P energy: -33.675 tors. eta vs tors. theta energy: -62.001 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: 5, replica: 10 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -665.647534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.647534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.216795 (E_RNA) where: Base-Base interactions energy: -439.766 where: short stacking energy: -191.389 Base-Backbone interact. energy: -0.486 local terms energy: -227.965525 where: bonds (distance) C4'-P energy: -38.398 bonds (distance) P-C4' energy: -46.572 flat angles C4'-P-C4' energy: -47.649 flat angles P-C4'-P energy: -31.968 tors. eta vs tors. theta energy: -63.378 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: 6, replica: 4 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -676.365333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.365333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.853332 (E_RNA) where: Base-Base interactions energy: -458.809 where: short stacking energy: -180.084 Base-Backbone interact. energy: 2.682 local terms energy: -220.725726 where: bonds (distance) C4'-P energy: -41.811 bonds (distance) P-C4' energy: -49.182 flat angles C4'-P-C4' energy: -45.335 flat angles P-C4'-P energy: -34.386 tors. eta vs tors. theta energy: -50.011 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: 7, replica: 2 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -643.675404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.675404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.217060 (E_RNA) where: Base-Base interactions energy: -422.581 where: short stacking energy: -187.978 Base-Backbone interact. energy: -0.285 local terms energy: -222.351582 where: bonds (distance) C4'-P energy: -41.639 bonds (distance) P-C4' energy: -45.118 flat angles C4'-P-C4' energy: -43.627 flat angles P-C4'-P energy: -26.437 tors. eta vs tors. theta energy: -65.531 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: 8, replica: 5 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -594.630962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.630962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.355567 (E_RNA) where: Base-Base interactions energy: -400.550 where: short stacking energy: -163.701 Base-Backbone interact. energy: 0.441 local terms energy: -196.247176 where: bonds (distance) C4'-P energy: -43.384 bonds (distance) P-C4' energy: -41.676 flat angles C4'-P-C4' energy: -36.573 flat angles P-C4'-P energy: -26.237 tors. eta vs tors. theta energy: -48.377 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: 9, replica: 9 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -614.487059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.487059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.507572 (E_RNA) where: Base-Base interactions energy: -413.190 where: short stacking energy: -186.249 Base-Backbone interact. energy: 0.123 local terms energy: -203.440606 where: bonds (distance) C4'-P energy: -41.964 bonds (distance) P-C4' energy: -32.303 flat angles C4'-P-C4' energy: -47.452 flat angles P-C4'-P energy: -28.491 tors. eta vs tors. theta energy: -53.230 Dist. restrs. and SS energy: 2.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -575.532959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.532959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.106500 (E_RNA) where: Base-Base interactions energy: -392.689 where: short stacking energy: -173.161 Base-Backbone interact. energy: 3.355 local terms energy: -186.772896 where: bonds (distance) C4'-P energy: -31.086 bonds (distance) P-C4' energy: -30.998 flat angles C4'-P-C4' energy: -47.911 flat angles P-C4'-P energy: -26.323 tors. eta vs tors. theta energy: -50.454 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -821.382616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.382616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.959320 (E_RNA) where: Base-Base interactions energy: -563.724 where: short stacking energy: -250.175 Base-Backbone interact. energy: -1.182 local terms energy: -258.053291 where: bonds (distance) C4'-P energy: -37.327 bonds (distance) P-C4' energy: -50.453 flat angles C4'-P-C4' energy: -57.754 flat angles P-C4'-P energy: -33.500 tors. eta vs tors. theta energy: -79.020 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: 2, replica: 7 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -802.008380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.008380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.097346 (E_RNA) where: Base-Base interactions energy: -553.790 where: short stacking energy: -229.211 Base-Backbone interact. energy: -1.463 local terms energy: -247.844353 where: bonds (distance) C4'-P energy: -42.828 bonds (distance) P-C4' energy: -46.998 flat angles C4'-P-C4' energy: -53.317 flat angles P-C4'-P energy: -36.678 tors. eta vs tors. theta energy: -68.023 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: 3, replica: 1 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -767.182794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.182794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.408034 (E_RNA) where: Base-Base interactions energy: -524.805 where: short stacking energy: -212.576 Base-Backbone interact. energy: -0.690 local terms energy: -242.912342 where: bonds (distance) C4'-P energy: -47.232 bonds (distance) P-C4' energy: -47.372 flat angles C4'-P-C4' energy: -51.463 flat angles P-C4'-P energy: -31.515 tors. eta vs tors. theta energy: -65.331 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -701.185075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.185075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.878797 (E_RNA) where: Base-Base interactions energy: -477.047 where: short stacking energy: -213.654 Base-Backbone interact. energy: -1.283 local terms energy: -223.548718 where: bonds (distance) C4'-P energy: -43.231 bonds (distance) P-C4' energy: -36.354 flat angles C4'-P-C4' energy: -52.773 flat angles P-C4'-P energy: -25.831 tors. eta vs tors. theta energy: -65.361 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: 5, replica: 10 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -711.617442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.617442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.686749 (E_RNA) where: Base-Base interactions energy: -485.335 where: short stacking energy: -191.053 Base-Backbone interact. energy: -2.753 local terms energy: -224.597933 where: bonds (distance) C4'-P energy: -40.599 bonds (distance) P-C4' energy: -45.764 flat angles C4'-P-C4' energy: -49.863 flat angles P-C4'-P energy: -32.671 tors. eta vs tors. theta energy: -55.700 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: 6, replica: 2 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -644.669241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.669241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.281526 (E_RNA) where: Base-Base interactions energy: -433.938 where: short stacking energy: -183.987 Base-Backbone interact. energy: -1.598 local terms energy: -210.745700 where: bonds (distance) C4'-P energy: -42.365 bonds (distance) P-C4' energy: -43.563 flat angles C4'-P-C4' energy: -43.809 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -53.980 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: 4 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -627.322579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.322579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.343080 (E_RNA) where: Base-Base interactions energy: -424.795 where: short stacking energy: -179.174 Base-Backbone interact. energy: 0.188 local terms energy: -203.736541 where: bonds (distance) C4'-P energy: -45.805 bonds (distance) P-C4' energy: -51.312 flat angles C4'-P-C4' energy: -39.957 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: -50.213 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: 8, replica: 9 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -612.151411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.151411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.735429 (E_RNA) where: Base-Base interactions energy: -397.403 where: short stacking energy: -173.376 Base-Backbone interact. energy: 1.014 local terms energy: -218.346496 where: bonds (distance) C4'-P energy: -47.817 bonds (distance) P-C4' energy: -37.723 flat angles C4'-P-C4' energy: -49.748 flat angles P-C4'-P energy: -37.878 tors. eta vs tors. theta energy: -45.180 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: 9, replica: 5 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -589.290385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.290385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.790852 (E_RNA) where: Base-Base interactions energy: -420.471 where: short stacking energy: -175.612 Base-Backbone interact. energy: -1.524 local terms energy: -169.796385 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -38.421 flat angles C4'-P-C4' energy: -40.428 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -41.625 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: 265 Temperature: 1.350000 Total energy: -598.246293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.246293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.205744 (E_RNA) where: Base-Base interactions energy: -404.012 where: short stacking energy: -169.096 Base-Backbone interact. energy: -0.695 local terms energy: -194.499087 where: bonds (distance) C4'-P energy: -35.663 bonds (distance) P-C4' energy: -35.106 flat angles C4'-P-C4' energy: -35.581 flat angles P-C4'-P energy: -33.156 tors. eta vs tors. theta energy: -54.993 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: 3 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -828.444462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.444462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.058260 (E_RNA) where: Base-Base interactions energy: -563.357 where: short stacking energy: -247.378 Base-Backbone interact. energy: -0.409 local terms energy: -265.292813 where: bonds (distance) C4'-P energy: -49.542 bonds (distance) P-C4' energy: -47.955 flat angles C4'-P-C4' energy: -52.567 flat angles P-C4'-P energy: -35.539 tors. eta vs tors. theta energy: -79.690 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -793.095817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.095817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.660993 (E_RNA) where: Base-Base interactions energy: -544.261 where: short stacking energy: -232.470 Base-Backbone interact. energy: -1.012 local terms energy: -249.388010 where: bonds (distance) C4'-P energy: -45.848 bonds (distance) P-C4' energy: -51.575 flat angles C4'-P-C4' energy: -53.047 flat angles P-C4'-P energy: -27.461 tors. eta vs tors. theta energy: -71.457 Dist. restrs. and SS energy: 1.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -758.516628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.516628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.328459 (E_RNA) where: Base-Base interactions energy: -529.488 where: short stacking energy: -233.476 Base-Backbone interact. energy: -0.221 local terms energy: -229.619921 where: bonds (distance) C4'-P energy: -42.515 bonds (distance) P-C4' energy: -38.446 flat angles C4'-P-C4' energy: -47.818 flat angles P-C4'-P energy: -31.639 tors. eta vs tors. theta energy: -69.202 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: 266 Temperature: 1.050000 Total energy: -728.414765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.414765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.600864 (E_RNA) where: Base-Base interactions energy: -511.324 where: short stacking energy: -222.527 Base-Backbone interact. energy: -0.201 local terms energy: -220.075584 where: bonds (distance) C4'-P energy: -31.832 bonds (distance) P-C4' energy: -40.711 flat angles C4'-P-C4' energy: -51.389 flat angles P-C4'-P energy: -30.387 tors. eta vs tors. theta energy: -65.757 Dist. restrs. and SS energy: 3.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -674.247215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.247215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.593310 (E_RNA) where: Base-Base interactions energy: -460.308 where: short stacking energy: -194.076 Base-Backbone interact. energy: -1.315 local terms energy: -213.969499 where: bonds (distance) C4'-P energy: -32.579 bonds (distance) P-C4' energy: -40.346 flat angles C4'-P-C4' energy: -50.145 flat angles P-C4'-P energy: -32.232 tors. eta vs tors. theta energy: -58.668 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: 6, replica: 10 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -652.336721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.336721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.133790 (E_RNA) where: Base-Base interactions energy: -444.601 where: short stacking energy: -192.145 Base-Backbone interact. energy: -0.178 local terms energy: -209.355280 where: bonds (distance) C4'-P energy: -39.192 bonds (distance) P-C4' energy: -40.947 flat angles C4'-P-C4' energy: -47.521 flat angles P-C4'-P energy: -30.402 tors. eta vs tors. theta energy: -51.293 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: 7, replica: 9 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -617.192942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.192942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.852974 (E_RNA) where: Base-Base interactions energy: -410.611 where: short stacking energy: -177.612 Base-Backbone interact. energy: -0.103 local terms energy: -208.138601 where: bonds (distance) C4'-P energy: -38.536 bonds (distance) P-C4' energy: -45.952 flat angles C4'-P-C4' energy: -47.674 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -50.625 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: 8, replica: 4 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -617.274196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.274196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.133314 (E_RNA) where: Base-Base interactions energy: -407.125 where: short stacking energy: -182.326 Base-Backbone interact. energy: -1.386 local terms energy: -210.621916 where: bonds (distance) C4'-P energy: -31.277 bonds (distance) P-C4' energy: -44.940 flat angles C4'-P-C4' energy: -49.768 flat angles P-C4'-P energy: -34.463 tors. eta vs tors. theta energy: -50.174 Dist. restrs. and SS energy: 1.859 (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: 266 Temperature: 1.300000 Total energy: -591.671855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.671855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.674066 (E_RNA) where: Base-Base interactions energy: -398.832 where: short stacking energy: -159.775 Base-Backbone interact. energy: -0.930 local terms energy: -192.912110 where: bonds (distance) C4'-P energy: -41.557 bonds (distance) P-C4' energy: -37.851 flat angles C4'-P-C4' energy: -40.673 flat angles P-C4'-P energy: -26.763 tors. eta vs tors. theta energy: -46.068 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: 10, replica: 5 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -552.645978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.645978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.954685 (E_RNA) where: Base-Base interactions energy: -379.443 where: short stacking energy: -160.104 Base-Backbone interact. energy: 3.148 local terms energy: -178.660348 where: bonds (distance) C4'-P energy: -39.323 bonds (distance) P-C4' energy: -40.181 flat angles C4'-P-C4' energy: -35.179 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -41.357 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: 3 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -821.540899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.540899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.650087 (E_RNA) where: Base-Base interactions energy: -554.512 where: short stacking energy: -227.972 Base-Backbone interact. energy: -0.746 local terms energy: -267.392809 where: bonds (distance) C4'-P energy: -44.599 bonds (distance) P-C4' energy: -51.948 flat angles C4'-P-C4' energy: -56.244 flat angles P-C4'-P energy: -39.067 tors. eta vs tors. theta energy: -75.535 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -789.579051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.579051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.972651 (E_RNA) where: Base-Base interactions energy: -544.590 where: short stacking energy: -229.135 Base-Backbone interact. energy: -0.620 local terms energy: -245.762185 where: bonds (distance) C4'-P energy: -42.134 bonds (distance) P-C4' energy: -45.257 flat angles C4'-P-C4' energy: -51.885 flat angles P-C4'-P energy: -34.933 tors. eta vs tors. theta energy: -71.553 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: 3, replica: 1 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -733.819489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.819489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.281788 (E_RNA) where: Base-Base interactions energy: -492.122 where: short stacking energy: -208.794 Base-Backbone interact. energy: -0.862 local terms energy: -241.297793 where: bonds (distance) C4'-P energy: -43.946 bonds (distance) P-C4' energy: -47.528 flat angles C4'-P-C4' energy: -47.403 flat angles P-C4'-P energy: -39.485 tors. eta vs tors. theta energy: -62.936 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: 4, replica: 8 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -713.360130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.360130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.102126 (E_RNA) where: Base-Base interactions energy: -477.373 where: short stacking energy: -200.425 Base-Backbone interact. energy: -0.327 local terms energy: -236.401678 where: bonds (distance) C4'-P energy: -49.640 bonds (distance) P-C4' energy: -50.515 flat angles C4'-P-C4' energy: -49.289 flat angles P-C4'-P energy: -27.050 tors. eta vs tors. theta energy: -59.907 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: 5, replica: 2 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -660.025389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.025389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.576528 (E_RNA) where: Base-Base interactions energy: -442.766 where: short stacking energy: -182.157 Base-Backbone interact. energy: -0.846 local terms energy: -218.964846 where: bonds (distance) C4'-P energy: -44.165 bonds (distance) P-C4' energy: -42.138 flat angles C4'-P-C4' energy: -45.095 flat angles P-C4'-P energy: -32.501 tors. eta vs tors. theta energy: -55.066 Dist. restrs. and SS energy: 2.551 (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: 9 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -641.413969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.413969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.094330 (E_RNA) where: Base-Base interactions energy: -421.221 where: short stacking energy: -181.331 Base-Backbone interact. energy: 0.241 local terms energy: -221.114113 where: bonds (distance) C4'-P energy: -42.493 bonds (distance) P-C4' energy: -42.927 flat angles C4'-P-C4' energy: -48.573 flat angles P-C4'-P energy: -34.967 tors. eta vs tors. theta energy: -52.154 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: 7, replica: 10 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -640.205703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.205703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.410939 (E_RNA) where: Base-Base interactions energy: -427.462 where: short stacking energy: -196.576 Base-Backbone interact. energy: -1.694 local terms energy: -212.255504 where: bonds (distance) C4'-P energy: -45.859 bonds (distance) P-C4' energy: -30.654 flat angles C4'-P-C4' energy: -47.865 flat angles P-C4'-P energy: -28.684 tors. eta vs tors. theta energy: -59.193 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -612.335745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.335745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.248934 (E_RNA) where: Base-Base interactions energy: -406.197 where: short stacking energy: -168.195 Base-Backbone interact. energy: 0.047 local terms energy: -207.099120 where: bonds (distance) C4'-P energy: -31.659 bonds (distance) P-C4' energy: -41.074 flat angles C4'-P-C4' energy: -46.250 flat angles P-C4'-P energy: -30.942 tors. eta vs tors. theta energy: -57.173 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: 9, replica: 6 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -585.508870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.508870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.531215 (E_RNA) where: Base-Base interactions energy: -388.177 where: short stacking energy: -158.575 Base-Backbone interact. energy: -0.718 local terms energy: -197.635736 where: bonds (distance) C4'-P energy: -43.739 bonds (distance) P-C4' energy: -47.404 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -31.705 tors. eta vs tors. theta energy: -41.176 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: 5 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -538.475053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.475053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.521867 (E_RNA) where: Base-Base interactions energy: -362.878 where: short stacking energy: -147.013 Base-Backbone interact. energy: 0.157 local terms energy: -176.801628 where: bonds (distance) C4'-P energy: -36.977 bonds (distance) P-C4' energy: -37.534 flat angles C4'-P-C4' energy: -42.636 flat angles P-C4'-P energy: -26.675 tors. eta vs tors. theta energy: -32.979 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: 1, replica: 3 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -818.573430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.573430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.847360 (E_RNA) where: Base-Base interactions energy: -565.252 where: short stacking energy: -241.009 Base-Backbone interact. energy: -0.416 local terms energy: -253.179390 where: bonds (distance) C4'-P energy: -38.734 bonds (distance) P-C4' energy: -47.390 flat angles C4'-P-C4' energy: -52.828 flat angles P-C4'-P energy: -39.248 tors. eta vs tors. theta energy: -74.979 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: 2, replica: 7 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -781.768726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.768726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.286310 (E_RNA) where: Base-Base interactions energy: -523.122 where: short stacking energy: -219.127 Base-Backbone interact. energy: -0.032 local terms energy: -260.132053 where: bonds (distance) C4'-P energy: -50.101 bonds (distance) P-C4' energy: -44.743 flat angles C4'-P-C4' energy: -52.354 flat angles P-C4'-P energy: -45.294 tors. eta vs tors. theta energy: -67.640 Dist. restrs. and SS energy: 1.518 (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: 1 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -769.595473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.595473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.208739 (E_RNA) where: Base-Base interactions energy: -534.236 where: short stacking energy: -228.274 Base-Backbone interact. energy: -0.844 local terms energy: -235.128301 where: bonds (distance) C4'-P energy: -40.780 bonds (distance) P-C4' energy: -49.031 flat angles C4'-P-C4' energy: -49.516 flat angles P-C4'-P energy: -31.700 tors. eta vs tors. theta energy: -64.101 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: 8 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -699.877248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.877248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.574555 (E_RNA) where: Base-Base interactions energy: -468.393 where: short stacking energy: -195.901 Base-Backbone interact. energy: -1.190 local terms energy: -231.990837 where: bonds (distance) C4'-P energy: -47.842 bonds (distance) P-C4' energy: -39.923 flat angles C4'-P-C4' energy: -44.895 flat angles P-C4'-P energy: -34.604 tors. eta vs tors. theta energy: -64.727 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: 5, replica: 9 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -658.465863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.465863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.316653 (E_RNA) where: Base-Base interactions energy: -436.091 where: short stacking energy: -192.585 Base-Backbone interact. energy: -0.618 local terms energy: -222.608344 where: bonds (distance) C4'-P energy: -46.613 bonds (distance) P-C4' energy: -42.319 flat angles C4'-P-C4' energy: -45.735 flat angles P-C4'-P energy: -28.929 tors. eta vs tors. theta energy: -59.013 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: 2 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -633.190965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.190965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.597156 (E_RNA) where: Base-Base interactions energy: -407.836 where: short stacking energy: -175.844 Base-Backbone interact. energy: 0.096 local terms energy: -227.857064 where: bonds (distance) C4'-P energy: -45.458 bonds (distance) P-C4' energy: -48.306 flat angles C4'-P-C4' energy: -52.440 flat angles P-C4'-P energy: -34.203 tors. eta vs tors. theta energy: -47.450 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: 7, replica: 10 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -644.595263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.595263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.530384 (E_RNA) where: Base-Base interactions energy: -431.810 where: short stacking energy: -193.080 Base-Backbone interact. energy: 0.193 local terms energy: -214.912614 where: bonds (distance) C4'-P energy: -46.651 bonds (distance) P-C4' energy: -36.894 flat angles C4'-P-C4' energy: -46.226 flat angles P-C4'-P energy: -28.881 tors. eta vs tors. theta energy: -56.260 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: 8, replica: 4 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -623.783140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.783140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.181397 (E_RNA) where: Base-Base interactions energy: -406.883 where: short stacking energy: -180.449 Base-Backbone interact. energy: -1.293 local terms energy: -217.005291 where: bonds (distance) C4'-P energy: -45.980 bonds (distance) P-C4' energy: -39.699 flat angles C4'-P-C4' energy: -47.860 flat angles P-C4'-P energy: -27.365 tors. eta vs tors. theta energy: -56.102 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: 9, replica: 5 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -580.374963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.374963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.814404 (E_RNA) where: Base-Base interactions energy: -392.352 where: short stacking energy: -164.565 Base-Backbone interact. energy: 1.197 local terms energy: -191.659320 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -35.409 flat angles C4'-P-C4' energy: -43.285 flat angles P-C4'-P energy: -34.923 tors. eta vs tors. theta energy: -49.407 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: 10, replica: 6 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -573.890487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.890487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.856008 (E_RNA) where: Base-Base interactions energy: -389.097 where: short stacking energy: -154.121 Base-Backbone interact. energy: -0.859 local terms energy: -186.899336 where: bonds (distance) C4'-P energy: -33.616 bonds (distance) P-C4' energy: -39.091 flat angles C4'-P-C4' energy: -53.387 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -38.917 Dist. restrs. and SS energy: 2.966 (S_DIST_RNA) chem. 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: -818.474661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.474661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.965548 (E_RNA) where: Base-Base interactions energy: -561.386 where: short stacking energy: -245.407 Base-Backbone interact. energy: -0.623 local terms energy: -256.956868 where: bonds (distance) C4'-P energy: -41.284 bonds (distance) P-C4' energy: -45.776 flat angles C4'-P-C4' energy: -52.358 flat angles P-C4'-P energy: -41.237 tors. eta vs tors. theta energy: -76.303 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -791.478780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.478780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.397593 (E_RNA) where: Base-Base interactions energy: -534.707 where: short stacking energy: -229.317 Base-Backbone interact. energy: -0.897 local terms energy: -257.793526 where: bonds (distance) C4'-P energy: -47.251 bonds (distance) P-C4' energy: -44.675 flat angles C4'-P-C4' energy: -60.356 flat angles P-C4'-P energy: -30.593 tors. eta vs tors. theta energy: -74.919 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: 3, replica: 1 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -783.268679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.268679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.425108 (E_RNA) where: Base-Base interactions energy: -533.338 where: short stacking energy: -219.773 Base-Backbone interact. energy: -0.949 local terms energy: -249.138283 where: bonds (distance) C4'-P energy: -45.887 bonds (distance) P-C4' energy: -47.127 flat angles C4'-P-C4' energy: -46.974 flat angles P-C4'-P energy: -39.682 tors. eta vs tors. theta energy: -69.468 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -734.620813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.620813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.892655 (E_RNA) where: Base-Base interactions energy: -503.098 where: short stacking energy: -223.603 Base-Backbone interact. energy: -0.244 local terms energy: -232.551609 where: bonds (distance) C4'-P energy: -45.052 bonds (distance) P-C4' energy: -42.158 flat angles C4'-P-C4' energy: -49.353 flat angles P-C4'-P energy: -30.557 tors. eta vs tors. theta energy: -65.431 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: 5, replica: 9 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -648.228572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.228572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.357095 (E_RNA) where: Base-Base interactions energy: -442.150 where: short stacking energy: -188.704 Base-Backbone interact. energy: -0.313 local terms energy: -207.893743 where: bonds (distance) C4'-P energy: -43.310 bonds (distance) P-C4' energy: -31.874 flat angles C4'-P-C4' energy: -45.442 flat angles P-C4'-P energy: -31.987 tors. eta vs tors. theta energy: -55.281 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: 6, replica: 10 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -650.436808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.436808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.946041 (E_RNA) where: Base-Base interactions energy: -438.070 where: short stacking energy: -186.533 Base-Backbone interact. energy: -0.461 local terms energy: -213.414465 where: bonds (distance) C4'-P energy: -38.414 bonds (distance) P-C4' energy: -45.202 flat angles C4'-P-C4' energy: -45.877 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -61.600 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: 7, replica: 2 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -625.928654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.928654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.398592 (E_RNA) where: Base-Base interactions energy: -418.435 where: short stacking energy: -188.517 Base-Backbone interact. energy: -0.528 local terms energy: -208.435095 where: bonds (distance) C4'-P energy: -33.134 bonds (distance) P-C4' energy: -40.033 flat angles C4'-P-C4' energy: -53.195 flat angles P-C4'-P energy: -36.910 tors. eta vs tors. theta energy: -45.163 Dist. restrs. and SS energy: 1.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -603.167971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.167971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.683072 (E_RNA) where: Base-Base interactions energy: -411.143 where: short stacking energy: -168.979 Base-Backbone interact. energy: -0.328 local terms energy: -193.211142 where: bonds (distance) C4'-P energy: -43.231 bonds (distance) P-C4' energy: -35.272 flat angles C4'-P-C4' energy: -40.248 flat angles P-C4'-P energy: -25.958 tors. eta vs tors. theta energy: -48.502 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: 9, replica: 5 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -611.893060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.893060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.628885 (E_RNA) where: Base-Base interactions energy: -423.672 where: short stacking energy: -177.106 Base-Backbone interact. energy: -1.458 local terms energy: -187.498787 where: bonds (distance) C4'-P energy: -32.152 bonds (distance) P-C4' energy: -34.579 flat angles C4'-P-C4' energy: -43.108 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -53.528 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: 10, replica: 6 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -585.847478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.847478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.605839 (E_RNA) where: Base-Base interactions energy: -384.564 where: short stacking energy: -162.925 Base-Backbone interact. energy: 0.472 local terms energy: -202.513824 where: bonds (distance) C4'-P energy: -40.740 bonds (distance) P-C4' energy: -36.740 flat angles C4'-P-C4' energy: -40.937 flat angles P-C4'-P energy: -35.357 tors. eta vs tors. theta energy: -48.740 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -811.107128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.107128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.409904 (E_RNA) where: Base-Base interactions energy: -560.847 where: short stacking energy: -238.056 Base-Backbone interact. energy: -1.391 local terms energy: -249.171463 where: bonds (distance) C4'-P energy: -39.744 bonds (distance) P-C4' energy: -45.488 flat angles C4'-P-C4' energy: -49.814 flat angles P-C4'-P energy: -39.177 tors. eta vs tors. theta energy: -74.948 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -788.930045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.930045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.219198 (E_RNA) where: Base-Base interactions energy: -530.842 where: short stacking energy: -233.144 Base-Backbone interact. energy: -0.966 local terms energy: -258.411071 where: bonds (distance) C4'-P energy: -47.806 bonds (distance) P-C4' energy: -54.206 flat angles C4'-P-C4' energy: -51.843 flat angles P-C4'-P energy: -30.736 tors. eta vs tors. theta energy: -73.820 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: 3, replica: 1 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -789.651258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.651258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.187567 (E_RNA) where: Base-Base interactions energy: -546.453 where: short stacking energy: -220.837 Base-Backbone interact. energy: -0.651 local terms energy: -243.083951 where: bonds (distance) C4'-P energy: -45.478 bonds (distance) P-C4' energy: -43.784 flat angles C4'-P-C4' energy: -55.784 flat angles P-C4'-P energy: -36.796 tors. eta vs tors. theta energy: -61.242 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: 4, replica: 8 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -743.088859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.088859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.280799 (E_RNA) where: Base-Base interactions energy: -494.521 where: short stacking energy: -202.626 Base-Backbone interact. energy: -1.708 local terms energy: -248.051219 where: bonds (distance) C4'-P energy: -38.076 bonds (distance) P-C4' energy: -51.211 flat angles C4'-P-C4' energy: -51.503 flat angles P-C4'-P energy: -36.516 tors. eta vs tors. theta energy: -70.746 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: 5, replica: 10 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -667.155081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.155081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.869916 (E_RNA) where: Base-Base interactions energy: -436.950 where: short stacking energy: -190.947 Base-Backbone interact. energy: -1.176 local terms energy: -230.743508 where: bonds (distance) C4'-P energy: -36.105 bonds (distance) P-C4' energy: -51.129 flat angles C4'-P-C4' energy: -48.740 flat angles P-C4'-P energy: -37.817 tors. eta vs tors. theta energy: -56.953 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: 9 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -646.066937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.066937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.092341 (E_RNA) where: Base-Base interactions energy: -432.973 where: short stacking energy: -177.931 Base-Backbone interact. energy: 1.853 local terms energy: -215.972908 where: bonds (distance) C4'-P energy: -47.806 bonds (distance) P-C4' energy: -42.857 flat angles C4'-P-C4' energy: -48.546 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -52.763 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: 2 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -616.945831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.945831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.627128 (E_RNA) where: Base-Base interactions energy: -429.359 where: short stacking energy: -191.256 Base-Backbone interact. energy: 1.065 local terms energy: -189.332308 where: bonds (distance) C4'-P energy: -38.495 bonds (distance) P-C4' energy: -46.889 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -27.125 tors. eta vs tors. theta energy: -48.565 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: 8, replica: 4 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -607.127372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.127372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.861105 (E_RNA) where: Base-Base interactions energy: -412.776 where: short stacking energy: -174.269 Base-Backbone interact. energy: 1.400 local terms energy: -198.484707 where: bonds (distance) C4'-P energy: -31.949 bonds (distance) P-C4' energy: -46.811 flat angles C4'-P-C4' energy: -44.175 flat angles P-C4'-P energy: -29.134 tors. eta vs tors. theta energy: -46.415 Dist. restrs. and SS energy: 2.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -602.435643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.435643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.369324 (E_RNA) where: Base-Base interactions energy: -418.977 where: short stacking energy: -160.960 Base-Backbone interact. energy: -0.601 local terms energy: -184.791473 where: bonds (distance) C4'-P energy: -36.093 bonds (distance) P-C4' energy: -40.561 flat angles C4'-P-C4' energy: -35.607 flat angles P-C4'-P energy: -30.186 tors. eta vs tors. theta energy: -42.344 Dist. restrs. and SS energy: 1.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -577.239102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.239102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.769584 (E_RNA) where: Base-Base interactions energy: -382.986 where: short stacking energy: -162.932 Base-Backbone interact. energy: 2.801 local terms energy: -198.584527 where: bonds (distance) C4'-P energy: -31.695 bonds (distance) P-C4' energy: -37.932 flat angles C4'-P-C4' energy: -48.980 flat angles P-C4'-P energy: -32.343 tors. eta vs tors. theta energy: -47.634 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: 1, replica: 3 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -815.774783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.774783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.782130 (E_RNA) where: Base-Base interactions energy: -556.693 where: short stacking energy: -252.981 Base-Backbone interact. energy: -1.357 local terms energy: -258.732389 where: bonds (distance) C4'-P energy: -43.872 bonds (distance) P-C4' energy: -53.036 flat angles C4'-P-C4' energy: -52.591 flat angles P-C4'-P energy: -31.316 tors. eta vs tors. theta energy: -77.917 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: 2, replica: 7 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -812.855605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.855605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.157482 (E_RNA) where: Base-Base interactions energy: -545.798 where: short stacking energy: -227.434 Base-Backbone interact. energy: 0.546 local terms energy: -269.904901 where: bonds (distance) C4'-P energy: -45.925 bonds (distance) P-C4' energy: -54.602 flat angles C4'-P-C4' energy: -50.755 flat angles P-C4'-P energy: -40.111 tors. eta vs tors. theta energy: -78.511 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: 3, replica: 1 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -756.750132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.750132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.484977 (E_RNA) where: Base-Base interactions energy: -531.023 where: short stacking energy: -216.905 Base-Backbone interact. energy: -0.486 local terms energy: -227.975641 where: bonds (distance) C4'-P energy: -40.567 bonds (distance) P-C4' energy: -44.569 flat angles C4'-P-C4' energy: -45.079 flat angles P-C4'-P energy: -32.290 tors. eta vs tors. theta energy: -65.472 Dist. restrs. and SS energy: 2.735 (S_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: 271 Temperature: 1.050000 Total energy: -760.322831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.322831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.049682 (E_RNA) where: Base-Base interactions energy: -520.130 where: short stacking energy: -219.237 Base-Backbone interact. energy: -0.408 local terms energy: -241.512345 where: bonds (distance) C4'-P energy: -48.864 bonds (distance) P-C4' energy: -40.593 flat angles C4'-P-C4' energy: -46.004 flat angles P-C4'-P energy: -33.585 tors. eta vs tors. theta energy: -72.466 Dist. restrs. and SS energy: 1.727 (S_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: 271 Temperature: 1.100000 Total energy: -699.641708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.641708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.700320 (E_RNA) where: Base-Base interactions energy: -470.369 where: short stacking energy: -212.659 Base-Backbone interact. energy: 0.475 local terms energy: -231.805827 where: bonds (distance) C4'-P energy: -42.173 bonds (distance) P-C4' energy: -38.278 flat angles C4'-P-C4' energy: -52.784 flat angles P-C4'-P energy: -31.315 tors. eta vs tors. theta energy: -67.257 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: 6, replica: 9 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -648.565971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.565971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.720988 (E_RNA) where: Base-Base interactions energy: -422.006 where: short stacking energy: -175.569 Base-Backbone interact. energy: -0.389 local terms energy: -228.326171 where: bonds (distance) C4'-P energy: -43.840 bonds (distance) P-C4' energy: -50.151 flat angles C4'-P-C4' energy: -45.398 flat angles P-C4'-P energy: -29.705 tors. eta vs tors. theta energy: -59.232 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: 7, replica: 2 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -620.382285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.382285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.932060 (E_RNA) where: Base-Base interactions energy: -413.098 where: short stacking energy: -170.335 Base-Backbone interact. energy: 0.259 local terms energy: -209.092764 where: bonds (distance) C4'-P energy: -38.736 bonds (distance) P-C4' energy: -43.085 flat angles C4'-P-C4' energy: -53.436 flat angles P-C4'-P energy: -29.973 tors. eta vs tors. theta energy: -43.863 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: 6 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -648.691338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.691338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.692150 (E_RNA) where: Base-Base interactions energy: -430.081 where: short stacking energy: -186.438 Base-Backbone interact. energy: 0.288 local terms energy: -220.899427 where: bonds (distance) C4'-P energy: -43.122 bonds (distance) P-C4' energy: -48.193 flat angles C4'-P-C4' energy: -50.005 flat angles P-C4'-P energy: -28.586 tors. eta vs tors. theta energy: -50.993 Dist. restrs. and SS energy: 2.001 (S_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: 271 Temperature: 1.300000 Total energy: -593.432211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.432211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.994413 (E_RNA) where: Base-Base interactions energy: -396.754 where: short stacking energy: -169.886 Base-Backbone interact. energy: -1.198 local terms energy: -197.042726 where: bonds (distance) C4'-P energy: -46.559 bonds (distance) P-C4' energy: -29.985 flat angles C4'-P-C4' energy: -52.762 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -44.928 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: 10, replica: 5 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -590.875483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.875483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.620874 (E_RNA) where: Base-Base interactions energy: -398.717 where: short stacking energy: -169.350 Base-Backbone interact. energy: 0.387 local terms energy: -195.290533 where: bonds (distance) C4'-P energy: -31.792 bonds (distance) P-C4' energy: -39.767 flat angles C4'-P-C4' energy: -50.451 flat angles P-C4'-P energy: -26.965 tors. eta vs tors. theta energy: -46.316 Dist. restrs. and SS energy: 2.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -825.433364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.433364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.851323 (E_RNA) where: Base-Base interactions energy: -568.964 where: short stacking energy: -254.559 Base-Backbone interact. energy: -0.432 local terms energy: -256.455560 where: bonds (distance) C4'-P energy: -40.614 bonds (distance) P-C4' energy: -43.782 flat angles C4'-P-C4' energy: -55.680 flat angles P-C4'-P energy: -33.559 tors. eta vs tors. theta energy: -82.821 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -781.922807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.922807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.279323 (E_RNA) where: Base-Base interactions energy: -535.986 where: short stacking energy: -235.928 Base-Backbone interact. energy: -0.756 local terms energy: -245.537786 where: bonds (distance) C4'-P energy: -45.247 bonds (distance) P-C4' energy: -46.343 flat angles C4'-P-C4' energy: -52.888 flat angles P-C4'-P energy: -30.946 tors. eta vs tors. theta energy: -70.115 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: 3, replica: 8 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -796.915117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.915117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.202887 (E_RNA) where: Base-Base interactions energy: -557.639 where: short stacking energy: -226.709 Base-Backbone interact. energy: -1.431 local terms energy: -239.133076 where: bonds (distance) C4'-P energy: -42.010 bonds (distance) P-C4' energy: -46.441 flat angles C4'-P-C4' energy: -45.620 flat angles P-C4'-P energy: -31.665 tors. eta vs tors. theta energy: -73.397 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: 4, replica: 1 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -751.841423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.841423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.258496 (E_RNA) where: Base-Base interactions energy: -508.555 where: short stacking energy: -227.853 Base-Backbone interact. energy: -0.921 local terms energy: -244.782976 where: bonds (distance) C4'-P energy: -43.931 bonds (distance) P-C4' energy: -41.676 flat angles C4'-P-C4' energy: -51.179 flat angles P-C4'-P energy: -34.343 tors. eta vs tors. theta energy: -73.654 Dist. restrs. and SS energy: 2.417 (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: 10 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -675.676815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.676815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.750910 (E_RNA) where: Base-Base interactions energy: -453.619 where: short stacking energy: -200.084 Base-Backbone interact. energy: -1.627 local terms energy: -222.504680 where: bonds (distance) C4'-P energy: -36.693 bonds (distance) P-C4' energy: -38.031 flat angles C4'-P-C4' energy: -55.815 flat angles P-C4'-P energy: -32.379 tors. eta vs tors. theta energy: -59.587 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: 6, replica: 9 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -663.633138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.633138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.282328 (E_RNA) where: Base-Base interactions energy: -445.939 where: short stacking energy: -189.303 Base-Backbone interact. energy: -0.583 local terms energy: -218.759853 where: bonds (distance) C4'-P energy: -37.923 bonds (distance) P-C4' energy: -51.654 flat angles C4'-P-C4' energy: -42.810 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -63.908 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: 7, replica: 2 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -633.742248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.742248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.729386 (E_RNA) where: Base-Base interactions energy: -427.341 where: short stacking energy: -192.764 Base-Backbone interact. energy: -0.026 local terms energy: -207.362240 where: bonds (distance) C4'-P energy: -39.837 bonds (distance) P-C4' energy: -42.022 flat angles C4'-P-C4' energy: -48.747 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -55.858 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: 8, replica: 6 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -613.409804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.409804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.883962 (E_RNA) where: Base-Base interactions energy: -413.369 where: short stacking energy: -184.158 Base-Backbone interact. energy: -1.001 local terms energy: -199.513308 where: bonds (distance) C4'-P energy: -41.865 bonds (distance) P-C4' energy: -38.956 flat angles C4'-P-C4' energy: -41.023 flat angles P-C4'-P energy: -31.376 tors. eta vs tors. theta energy: -46.293 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: 5 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -585.982332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.982332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.432690 (E_RNA) where: Base-Base interactions energy: -410.347 where: short stacking energy: -174.735 Base-Backbone interact. energy: 0.808 local terms energy: -177.893647 where: bonds (distance) C4'-P energy: -34.466 bonds (distance) P-C4' energy: -34.078 flat angles C4'-P-C4' energy: -43.233 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -43.537 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: 10, replica: 4 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -579.594632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.594632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.076883 (E_RNA) where: Base-Base interactions energy: -394.509 where: short stacking energy: -170.945 Base-Backbone interact. energy: 1.172 local terms energy: -186.739096 where: bonds (distance) C4'-P energy: -43.179 bonds (distance) P-C4' energy: -22.392 flat angles C4'-P-C4' energy: -46.019 flat angles P-C4'-P energy: -27.817 tors. eta vs tors. theta energy: -47.333 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -811.698593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.698593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.319432 (E_RNA) where: Base-Base interactions energy: -551.945 where: short stacking energy: -233.632 Base-Backbone interact. energy: -0.180 local terms energy: -261.194627 where: bonds (distance) C4'-P energy: -52.818 bonds (distance) P-C4' energy: -40.809 flat angles C4'-P-C4' energy: -50.422 flat angles P-C4'-P energy: -39.941 tors. eta vs tors. theta energy: -77.204 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: 2, replica: 8 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -780.976198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.976198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.855727 (E_RNA) where: Base-Base interactions energy: -531.922 where: short stacking energy: -216.230 Base-Backbone interact. energy: 1.174 local terms energy: -251.107861 where: bonds (distance) C4'-P energy: -43.344 bonds (distance) P-C4' energy: -46.340 flat angles C4'-P-C4' energy: -53.440 flat angles P-C4'-P energy: -40.037 tors. eta vs tors. theta energy: -67.947 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: 3, replica: 7 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -784.168815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.168815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.089839 (E_RNA) where: Base-Base interactions energy: -528.822 where: short stacking energy: -221.293 Base-Backbone interact. energy: -0.669 local terms energy: -257.598736 where: bonds (distance) C4'-P energy: -44.489 bonds (distance) P-C4' energy: -45.905 flat angles C4'-P-C4' energy: -54.800 flat angles P-C4'-P energy: -36.969 tors. eta vs tors. theta energy: -75.436 Dist. restrs. and SS energy: 2.921 (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: 10 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -675.186811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.186811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.576480 (E_RNA) where: Base-Base interactions energy: -456.195 where: short stacking energy: -202.822 Base-Backbone interact. energy: -0.377 local terms energy: -220.005174 where: bonds (distance) C4'-P energy: -38.500 bonds (distance) P-C4' energy: -39.477 flat angles C4'-P-C4' energy: -47.530 flat angles P-C4'-P energy: -34.417 tors. eta vs tors. theta energy: -60.081 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: 5, replica: 1 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -721.490751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.490751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.357554 (E_RNA) where: Base-Base interactions energy: -492.696 where: short stacking energy: -221.315 Base-Backbone interact. energy: -0.298 local terms energy: -229.363118 where: bonds (distance) C4'-P energy: -32.211 bonds (distance) P-C4' energy: -48.019 flat angles C4'-P-C4' energy: -55.027 flat angles P-C4'-P energy: -27.559 tors. eta vs tors. theta energy: -66.547 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: 6, replica: 9 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -653.721273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.721273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.889873 (E_RNA) where: Base-Base interactions energy: -442.236 where: short stacking energy: -182.821 Base-Backbone interact. energy: 0.902 local terms energy: -215.555286 where: bonds (distance) C4'-P energy: -40.185 bonds (distance) P-C4' energy: -47.571 flat angles C4'-P-C4' energy: -52.276 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -51.546 Dist. restrs. and SS energy: 3.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -611.919210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.919210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.637234 (E_RNA) where: Base-Base interactions energy: -409.719 where: short stacking energy: -181.037 Base-Backbone interact. energy: 0.544 local terms energy: -203.462348 where: bonds (distance) C4'-P energy: -40.763 bonds (distance) P-C4' energy: -44.761 flat angles C4'-P-C4' energy: -43.614 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -49.734 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: 6 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -614.016110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.016110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.355135 (E_RNA) where: Base-Base interactions energy: -407.223 where: short stacking energy: -175.342 Base-Backbone interact. energy: -0.960 local terms energy: -207.171961 where: bonds (distance) C4'-P energy: -36.000 bonds (distance) P-C4' energy: -37.142 flat angles C4'-P-C4' energy: -46.776 flat angles P-C4'-P energy: -34.124 tors. eta vs tors. theta energy: -53.130 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: 5 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -593.673180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.673180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.580769 (E_RNA) where: Base-Base interactions energy: -399.956 where: short stacking energy: -171.717 Base-Backbone interact. energy: -0.728 local terms energy: -193.896914 where: bonds (distance) C4'-P energy: -33.040 bonds (distance) P-C4' energy: -51.721 flat angles C4'-P-C4' energy: -43.880 flat angles P-C4'-P energy: -27.068 tors. eta vs tors. theta energy: -38.189 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: 10, replica: 4 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -579.795304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.795304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.247098 (E_RNA) where: Base-Base interactions energy: -397.489 where: short stacking energy: -164.345 Base-Backbone interact. energy: 1.137 local terms energy: -184.894930 where: bonds (distance) C4'-P energy: -42.944 bonds (distance) P-C4' energy: -35.264 flat angles C4'-P-C4' energy: -40.157 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -42.181 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: 1, replica: 3 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -814.961027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.961027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.887595 (E_RNA) where: Base-Base interactions energy: -552.719 where: short stacking energy: -221.854 Base-Backbone interact. energy: -0.705 local terms energy: -262.463377 where: bonds (distance) C4'-P energy: -49.085 bonds (distance) P-C4' energy: -46.854 flat angles C4'-P-C4' energy: -53.220 flat angles P-C4'-P energy: -41.102 tors. eta vs tors. theta energy: -72.203 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: 2, replica: 8 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -802.117999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.117999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.670659 (E_RNA) where: Base-Base interactions energy: -550.320 where: short stacking energy: -247.283 Base-Backbone interact. energy: -0.696 local terms energy: -251.654629 where: bonds (distance) C4'-P energy: -41.724 bonds (distance) P-C4' energy: -51.156 flat angles C4'-P-C4' energy: -47.040 flat angles P-C4'-P energy: -37.901 tors. eta vs tors. theta energy: -73.833 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: 3, replica: 7 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -776.231438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.231438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.748409 (E_RNA) where: Base-Base interactions energy: -538.072 where: short stacking energy: -229.252 Base-Backbone interact. energy: -1.223 local terms energy: -238.453461 where: bonds (distance) C4'-P energy: -39.413 bonds (distance) P-C4' energy: -44.381 flat angles C4'-P-C4' energy: -52.466 flat angles P-C4'-P energy: -32.138 tors. eta vs tors. theta energy: -70.056 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: 10 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -705.624145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.624145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.862136 (E_RNA) where: Base-Base interactions energy: -477.782 where: short stacking energy: -213.365 Base-Backbone interact. energy: -0.471 local terms energy: -228.608998 where: bonds (distance) C4'-P energy: -39.899 bonds (distance) P-C4' energy: -42.583 flat angles C4'-P-C4' energy: -45.122 flat angles P-C4'-P energy: -29.538 tors. eta vs tors. theta energy: -71.467 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: 5, replica: 9 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -678.256310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.256310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.197529 (E_RNA) where: Base-Base interactions energy: -456.923 where: short stacking energy: -206.456 Base-Backbone interact. energy: -0.166 local terms energy: -223.108755 where: bonds (distance) C4'-P energy: -46.321 bonds (distance) P-C4' energy: -39.922 flat angles C4'-P-C4' energy: -49.195 flat angles P-C4'-P energy: -27.453 tors. eta vs tors. theta energy: -60.218 Dist. restrs. and SS energy: 1.941 (S_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: 274 Temperature: 1.150000 Total energy: -673.024802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.024802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.106721 (E_RNA) where: Base-Base interactions energy: -462.727 where: short stacking energy: -177.701 Base-Backbone interact. energy: 1.724 local terms energy: -214.103647 where: bonds (distance) C4'-P energy: -46.385 bonds (distance) P-C4' energy: -46.808 flat angles C4'-P-C4' energy: -47.704 flat angles P-C4'-P energy: -19.223 tors. eta vs tors. theta energy: -53.984 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: 2 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -628.327188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.327188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.274192 (E_RNA) where: Base-Base interactions energy: -409.258 where: short stacking energy: -182.192 Base-Backbone interact. energy: -0.117 local terms energy: -219.898691 where: bonds (distance) C4'-P energy: -43.595 bonds (distance) P-C4' energy: -48.037 flat angles C4'-P-C4' energy: -40.388 flat angles P-C4'-P energy: -36.461 tors. eta vs tors. theta energy: -51.417 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: 8, replica: 6 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -606.117440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.117440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.036550 (E_RNA) where: Base-Base interactions energy: -393.986 where: short stacking energy: -159.130 Base-Backbone interact. energy: 2.653 local terms energy: -216.703263 where: bonds (distance) C4'-P energy: -42.294 bonds (distance) P-C4' energy: -45.901 flat angles C4'-P-C4' energy: -46.623 flat angles P-C4'-P energy: -31.262 tors. eta vs tors. theta energy: -50.624 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: 5 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -595.028187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.028187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.561650 (E_RNA) where: Base-Base interactions energy: -409.467 where: short stacking energy: -180.463 Base-Backbone interact. energy: 0.196 local terms energy: -188.291265 where: bonds (distance) C4'-P energy: -41.779 bonds (distance) P-C4' energy: -35.995 flat angles C4'-P-C4' energy: -42.706 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -44.573 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: 4 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -604.894306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.894306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.765708 (E_RNA) where: Base-Base interactions energy: -413.623 where: short stacking energy: -147.390 Base-Backbone interact. energy: 2.465 local terms energy: -194.607904 where: bonds (distance) C4'-P energy: -41.235 bonds (distance) P-C4' energy: -34.785 flat angles C4'-P-C4' energy: -44.075 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -53.961 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -818.805960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.805960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.695229 (E_RNA) where: Base-Base interactions energy: -575.875 where: short stacking energy: -243.728 Base-Backbone interact. energy: -2.244 local terms energy: -241.576218 where: bonds (distance) C4'-P energy: -46.513 bonds (distance) P-C4' energy: -49.804 flat angles C4'-P-C4' energy: -44.843 flat angles P-C4'-P energy: -28.287 tors. eta vs tors. theta energy: -72.129 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: 2, replica: 7 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -779.881163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.881163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.167428 (E_RNA) where: Base-Base interactions energy: -537.035 where: short stacking energy: -220.422 Base-Backbone interact. energy: 1.442 local terms energy: -245.574626 where: bonds (distance) C4'-P energy: -49.400 bonds (distance) P-C4' energy: -39.526 flat angles C4'-P-C4' energy: -53.146 flat angles P-C4'-P energy: -33.824 tors. eta vs tors. theta energy: -69.679 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: 8 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -768.848395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.848395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.056130 (E_RNA) where: Base-Base interactions energy: -546.213 where: short stacking energy: -233.387 Base-Backbone interact. energy: -2.984 local terms energy: -220.858851 where: bonds (distance) C4'-P energy: -31.925 bonds (distance) P-C4' energy: -43.828 flat angles C4'-P-C4' energy: -46.836 flat angles P-C4'-P energy: -27.649 tors. eta vs tors. theta energy: -70.622 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -706.706943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.706943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.449946 (E_RNA) where: Base-Base interactions energy: -478.199 where: short stacking energy: -213.126 Base-Backbone interact. energy: -0.469 local terms energy: -229.781537 where: bonds (distance) C4'-P energy: -47.712 bonds (distance) P-C4' energy: -37.242 flat angles C4'-P-C4' energy: -50.675 flat angles P-C4'-P energy: -28.957 tors. eta vs tors. theta energy: -65.195 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: 5, replica: 10 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -675.593758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.593758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.335971 (E_RNA) where: Base-Base interactions energy: -452.492 where: short stacking energy: -205.599 Base-Backbone interact. energy: 0.327 local terms energy: -224.170780 where: bonds (distance) C4'-P energy: -39.021 bonds (distance) P-C4' energy: -51.474 flat angles C4'-P-C4' energy: -46.284 flat angles P-C4'-P energy: -37.037 tors. eta vs tors. theta energy: -50.355 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -699.326102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.326102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.129861 (E_RNA) where: Base-Base interactions energy: -473.607 where: short stacking energy: -206.664 Base-Backbone interact. energy: -0.401 local terms energy: -226.122001 where: bonds (distance) C4'-P energy: -45.950 bonds (distance) P-C4' energy: -41.142 flat angles C4'-P-C4' energy: -47.001 flat angles P-C4'-P energy: -29.718 tors. eta vs tors. theta energy: -62.310 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: 7, replica: 2 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -654.726497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.726497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.970748 (E_RNA) where: Base-Base interactions energy: -430.403 where: short stacking energy: -196.677 Base-Backbone interact. energy: -1.602 local terms energy: -224.965624 where: bonds (distance) C4'-P energy: -39.361 bonds (distance) P-C4' energy: -45.279 flat angles C4'-P-C4' energy: -57.540 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -60.729 Dist. restrs. and SS energy: 2.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -619.387704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.387704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.488056 (E_RNA) where: Base-Base interactions energy: -422.142 where: short stacking energy: -175.295 Base-Backbone interact. energy: 2.319 local terms energy: -200.665210 where: bonds (distance) C4'-P energy: -37.688 bonds (distance) P-C4' energy: -41.647 flat angles C4'-P-C4' energy: -41.729 flat angles P-C4'-P energy: -30.990 tors. eta vs tors. theta energy: -48.611 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -589.650198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.650198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.856726 (E_RNA) where: Base-Base interactions energy: -409.738 where: short stacking energy: -168.099 Base-Backbone interact. energy: 0.795 local terms energy: -181.913772 where: bonds (distance) C4'-P energy: -43.492 bonds (distance) P-C4' energy: -38.726 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -43.868 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: 10, replica: 4 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -578.842588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.842588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.391163 (E_RNA) where: Base-Base interactions energy: -386.111 where: short stacking energy: -163.395 Base-Backbone interact. energy: 1.628 local terms energy: -197.908444 where: bonds (distance) C4'-P energy: -39.355 bonds (distance) P-C4' energy: -41.242 flat angles C4'-P-C4' energy: -42.130 flat angles P-C4'-P energy: -28.269 tors. eta vs tors. theta energy: -46.911 Dist. restrs. and SS energy: 3.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -818.472346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.472346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.097135 (E_RNA) where: Base-Base interactions energy: -556.846 where: short stacking energy: -236.803 Base-Backbone interact. energy: -0.610 local terms energy: -262.641661 where: bonds (distance) C4'-P energy: -53.700 bonds (distance) P-C4' energy: -49.747 flat angles C4'-P-C4' energy: -51.896 flat angles P-C4'-P energy: -35.860 tors. eta vs tors. theta energy: -71.439 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: 2, replica: 7 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -789.193837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.193837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.845273 (E_RNA) where: Base-Base interactions energy: -535.347 where: short stacking energy: -231.732 Base-Backbone interact. energy: -1.924 local terms energy: -252.573912 where: bonds (distance) C4'-P energy: -47.046 bonds (distance) P-C4' energy: -49.739 flat angles C4'-P-C4' energy: -50.509 flat angles P-C4'-P energy: -29.886 tors. eta vs tors. theta energy: -75.395 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -799.855766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.855766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.811564 (E_RNA) where: Base-Base interactions energy: -550.895 where: short stacking energy: -233.901 Base-Backbone interact. energy: -0.534 local terms energy: -249.382413 where: bonds (distance) C4'-P energy: -45.482 bonds (distance) P-C4' energy: -48.257 flat angles C4'-P-C4' energy: -50.011 flat angles P-C4'-P energy: -28.842 tors. eta vs tors. theta energy: -76.789 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: 4, replica: 9 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -716.486925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.486925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.552249 (E_RNA) where: Base-Base interactions energy: -480.820 where: short stacking energy: -198.883 Base-Backbone interact. energy: -2.314 local terms energy: -234.418797 where: bonds (distance) C4'-P energy: -44.850 bonds (distance) P-C4' energy: -38.280 flat angles C4'-P-C4' energy: -51.931 flat angles P-C4'-P energy: -33.871 tors. eta vs tors. theta energy: -65.487 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: 5, replica: 1 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -717.560712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.560712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.509135 (E_RNA) where: Base-Base interactions energy: -476.477 where: short stacking energy: -211.574 Base-Backbone interact. energy: -0.786 local terms energy: -242.246227 where: bonds (distance) C4'-P energy: -47.537 bonds (distance) P-C4' energy: -45.040 flat angles C4'-P-C4' energy: -49.324 flat angles P-C4'-P energy: -36.427 tors. eta vs tors. theta energy: -63.917 Dist. restrs. and SS energy: 1.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -631.735701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.735701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.735216 (E_RNA) where: Base-Base interactions energy: -431.824 where: short stacking energy: -188.709 Base-Backbone interact. energy: -1.603 local terms energy: -200.308159 where: bonds (distance) C4'-P energy: -39.784 bonds (distance) P-C4' energy: -40.733 flat angles C4'-P-C4' energy: -43.800 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -52.853 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: 7, replica: 5 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -600.522251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.522251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.708604 (E_RNA) where: Base-Base interactions energy: -392.748 where: short stacking energy: -178.074 Base-Backbone interact. energy: -0.667 local terms energy: -208.293654 where: bonds (distance) C4'-P energy: -40.932 bonds (distance) P-C4' energy: -45.162 flat angles C4'-P-C4' energy: -44.819 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -53.780 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: 8, replica: 2 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -607.594289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.594289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.619215 (E_RNA) where: Base-Base interactions energy: -410.320 where: short stacking energy: -167.154 Base-Backbone interact. energy: 4.172 local terms energy: -202.471138 where: bonds (distance) C4'-P energy: -38.278 bonds (distance) P-C4' energy: -47.590 flat angles C4'-P-C4' energy: -42.327 flat angles P-C4'-P energy: -30.019 tors. eta vs tors. theta energy: -44.257 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: 4 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -591.761709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.761709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.296884 (E_RNA) where: Base-Base interactions energy: -406.644 where: short stacking energy: -168.548 Base-Backbone interact. energy: -0.643 local terms energy: -186.009383 where: bonds (distance) C4'-P energy: -39.698 bonds (distance) P-C4' energy: -27.683 flat angles C4'-P-C4' energy: -43.018 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -53.193 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: 10, replica: 6 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -574.217832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.217832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.063317 (E_RNA) where: Base-Base interactions energy: -386.274 where: short stacking energy: -158.844 Base-Backbone interact. energy: -1.314 local terms energy: -187.474798 where: bonds (distance) C4'-P energy: -44.855 bonds (distance) P-C4' energy: -35.194 flat angles C4'-P-C4' energy: -36.982 flat angles P-C4'-P energy: -30.630 tors. eta vs tors. theta energy: -39.814 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: 1, replica: 3 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -811.129134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.129134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.148073 (E_RNA) where: Base-Base interactions energy: -559.335 where: short stacking energy: -248.524 Base-Backbone interact. energy: -1.060 local terms energy: -252.752254 where: bonds (distance) C4'-P energy: -50.241 bonds (distance) P-C4' energy: -43.697 flat angles C4'-P-C4' energy: -52.831 flat angles P-C4'-P energy: -33.051 tors. eta vs tors. theta energy: -72.932 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: 2, replica: 7 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -798.347083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.347083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.832167 (E_RNA) where: Base-Base interactions energy: -562.714 where: short stacking energy: -250.977 Base-Backbone interact. energy: -1.961 local terms energy: -235.157150 where: bonds (distance) C4'-P energy: -38.252 bonds (distance) P-C4' energy: -45.518 flat angles C4'-P-C4' energy: -48.023 flat angles P-C4'-P energy: -26.628 tors. eta vs tors. theta energy: -76.736 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: 8 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -801.824169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.824169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.563511 (E_RNA) where: Base-Base interactions energy: -544.743 where: short stacking energy: -216.865 Base-Backbone interact. energy: -1.243 local terms energy: -257.577851 where: bonds (distance) C4'-P energy: -39.558 bonds (distance) P-C4' energy: -56.491 flat angles C4'-P-C4' energy: -47.001 flat angles P-C4'-P energy: -40.828 tors. eta vs tors. theta energy: -73.701 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: 4, replica: 9 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -741.515542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.515542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.818265 (E_RNA) where: Base-Base interactions energy: -493.281 where: short stacking energy: -205.897 Base-Backbone interact. energy: -0.106 local terms energy: -250.430804 where: bonds (distance) C4'-P energy: -38.453 bonds (distance) P-C4' energy: -47.545 flat angles C4'-P-C4' energy: -52.402 flat angles P-C4'-P energy: -40.560 tors. eta vs tors. theta energy: -71.471 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: 5, replica: 1 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -688.158990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.158990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.921953 (E_RNA) where: Base-Base interactions energy: -469.952 where: short stacking energy: -208.500 Base-Backbone interact. energy: -1.064 local terms energy: -218.905681 where: bonds (distance) C4'-P energy: -41.424 bonds (distance) P-C4' energy: -39.915 flat angles C4'-P-C4' energy: -42.411 flat angles P-C4'-P energy: -28.334 tors. eta vs tors. theta energy: -66.822 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: 6, replica: 10 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -643.898059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.898059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.686672 (E_RNA) where: Base-Base interactions energy: -431.944 where: short stacking energy: -189.490 Base-Backbone interact. energy: -0.856 local terms energy: -212.886454 where: bonds (distance) C4'-P energy: -33.886 bonds (distance) P-C4' energy: -38.674 flat angles C4'-P-C4' energy: -46.011 flat angles P-C4'-P energy: -36.132 tors. eta vs tors. theta energy: -58.183 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: 7, replica: 5 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -629.141015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.141015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.719298 (E_RNA) where: Base-Base interactions energy: -405.506 where: short stacking energy: -172.267 Base-Backbone interact. energy: -0.322 local terms energy: -223.890420 where: bonds (distance) C4'-P energy: -42.804 bonds (distance) P-C4' energy: -46.725 flat angles C4'-P-C4' energy: -46.177 flat angles P-C4'-P energy: -35.927 tors. eta vs tors. theta energy: -52.258 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: 8, replica: 2 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -595.391926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.391926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.937053 (E_RNA) where: Base-Base interactions energy: -400.931 where: short stacking energy: -185.272 Base-Backbone interact. energy: 0.565 local terms energy: -195.570652 where: bonds (distance) C4'-P energy: -42.178 bonds (distance) P-C4' energy: -37.634 flat angles C4'-P-C4' energy: -43.066 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -52.013 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: 9, replica: 4 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -573.006296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.006296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.877016 (E_RNA) where: Base-Base interactions energy: -407.574 where: short stacking energy: -161.922 Base-Backbone interact. energy: -1.392 local terms energy: -165.911162 where: bonds (distance) C4'-P energy: -29.662 bonds (distance) P-C4' energy: -43.991 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -39.772 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: 10, replica: 6 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -580.690892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.690892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.328111 (E_RNA) where: Base-Base interactions energy: -386.210 where: short stacking energy: -159.590 Base-Backbone interact. energy: -0.353 local terms energy: -194.764768 where: bonds (distance) C4'-P energy: -36.847 bonds (distance) P-C4' energy: -40.477 flat angles C4'-P-C4' energy: -47.136 flat angles P-C4'-P energy: -28.051 tors. eta vs tors. theta energy: -42.254 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: 1, replica: 7 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -827.084833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.084833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.270022 (E_RNA) where: Base-Base interactions energy: -576.700 where: short stacking energy: -234.162 Base-Backbone interact. energy: -0.955 local terms energy: -250.615239 where: bonds (distance) C4'-P energy: -45.972 bonds (distance) P-C4' energy: -49.203 flat angles C4'-P-C4' energy: -50.730 flat angles P-C4'-P energy: -30.502 tors. eta vs tors. theta energy: -74.208 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: 278 Temperature: 0.950000 Total energy: -809.044603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.044603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.729151 (E_RNA) where: Base-Base interactions energy: -564.975 where: short stacking energy: -232.799 Base-Backbone interact. energy: 0.466 local terms energy: -246.220177 where: bonds (distance) C4'-P energy: -48.237 bonds (distance) P-C4' energy: -39.125 flat angles C4'-P-C4' energy: -55.104 flat angles P-C4'-P energy: -30.911 tors. eta vs tors. theta energy: -72.842 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: 3, replica: 8 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -789.443031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.443031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.927101 (E_RNA) where: Base-Base interactions energy: -538.750 where: short stacking energy: -230.576 Base-Backbone interact. energy: -0.310 local terms energy: -252.867448 where: bonds (distance) C4'-P energy: -44.467 bonds (distance) P-C4' energy: -47.418 flat angles C4'-P-C4' energy: -49.615 flat angles P-C4'-P energy: -32.213 tors. eta vs tors. theta energy: -79.155 Dist. restrs. and SS energy: 2.484 (S_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: 278 Temperature: 1.050000 Total energy: -731.028503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.028503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.859176 (E_RNA) where: Base-Base interactions energy: -489.155 where: short stacking energy: -205.438 Base-Backbone interact. energy: -1.461 local terms energy: -242.242476 where: bonds (distance) C4'-P energy: -46.508 bonds (distance) P-C4' energy: -48.096 flat angles C4'-P-C4' energy: -49.634 flat angles P-C4'-P energy: -32.723 tors. eta vs tors. theta energy: -65.282 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: 5, replica: 10 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -673.332902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.332902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.022755 (E_RNA) where: Base-Base interactions energy: -442.350 where: short stacking energy: -194.634 Base-Backbone interact. energy: -0.199 local terms energy: -233.473829 where: bonds (distance) C4'-P energy: -41.613 bonds (distance) P-C4' energy: -51.292 flat angles C4'-P-C4' energy: -51.909 flat angles P-C4'-P energy: -31.920 tors. eta vs tors. theta energy: -56.741 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: 1 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -653.256021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.256021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.716124 (E_RNA) where: Base-Base interactions energy: -447.928 where: short stacking energy: -180.149 Base-Backbone interact. energy: -1.593 local terms energy: -204.195525 where: bonds (distance) C4'-P energy: -40.377 bonds (distance) P-C4' energy: -35.985 flat angles C4'-P-C4' energy: -52.752 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -54.389 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: 2 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -601.082829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.082829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.387001 (E_RNA) where: Base-Base interactions energy: -416.307 where: short stacking energy: -177.623 Base-Backbone interact. energy: 0.173 local terms energy: -186.252268 where: bonds (distance) C4'-P energy: -28.825 bonds (distance) P-C4' energy: -36.095 flat angles C4'-P-C4' energy: -45.322 flat angles P-C4'-P energy: -29.022 tors. eta vs tors. theta energy: -46.988 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: 5 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -601.102044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.102044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.919784 (E_RNA) where: Base-Base interactions energy: -396.879 where: short stacking energy: -169.749 Base-Backbone interact. energy: -0.796 local terms energy: -205.245172 where: bonds (distance) C4'-P energy: -39.548 bonds (distance) P-C4' energy: -48.783 flat angles C4'-P-C4' energy: -43.691 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -48.524 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: 6 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -588.232786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.232786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.518986 (E_RNA) where: Base-Base interactions energy: -388.517 where: short stacking energy: -163.181 Base-Backbone interact. energy: -0.631 local terms energy: -200.371110 where: bonds (distance) C4'-P energy: -39.722 bonds (distance) P-C4' energy: -41.734 flat angles C4'-P-C4' energy: -48.096 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -45.441 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: 10, replica: 4 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -577.486673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.486673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.528458 (E_RNA) where: Base-Base interactions energy: -388.888 where: short stacking energy: -171.883 Base-Backbone interact. energy: -2.096 local terms energy: -187.544732 where: bonds (distance) C4'-P energy: -33.583 bonds (distance) P-C4' energy: -43.119 flat angles C4'-P-C4' energy: -41.670 flat angles P-C4'-P energy: -25.873 tors. eta vs tors. theta energy: -43.299 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -824.811345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.811345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.615984 (E_RNA) where: Base-Base interactions energy: -568.192 where: short stacking energy: -239.461 Base-Backbone interact. energy: -1.915 local terms energy: -256.509840 where: bonds (distance) C4'-P energy: -50.592 bonds (distance) P-C4' energy: -40.627 flat angles C4'-P-C4' energy: -55.704 flat angles P-C4'-P energy: -33.296 tors. eta vs tors. theta energy: -76.290 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: 3 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -789.847401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.847401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.757484 (E_RNA) where: Base-Base interactions energy: -531.083 where: short stacking energy: -211.515 Base-Backbone interact. energy: -0.283 local terms energy: -260.391878 where: bonds (distance) C4'-P energy: -50.200 bonds (distance) P-C4' energy: -50.962 flat angles C4'-P-C4' energy: -52.499 flat angles P-C4'-P energy: -38.366 tors. eta vs tors. theta energy: -68.364 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: 3, replica: 8 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -819.199258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.199258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.180410 (E_RNA) where: Base-Base interactions energy: -555.703 where: short stacking energy: -243.920 Base-Backbone interact. energy: -0.043 local terms energy: -264.435075 where: bonds (distance) C4'-P energy: -47.204 bonds (distance) P-C4' energy: -47.780 flat angles C4'-P-C4' energy: -50.813 flat angles P-C4'-P energy: -38.506 tors. eta vs tors. theta energy: -80.132 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: 4, replica: 9 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -723.951649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.951649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.448453 (E_RNA) where: Base-Base interactions energy: -499.216 where: short stacking energy: -213.770 Base-Backbone interact. energy: -0.296 local terms energy: -226.936695 where: bonds (distance) C4'-P energy: -32.522 bonds (distance) P-C4' energy: -47.102 flat angles C4'-P-C4' energy: -41.905 flat angles P-C4'-P energy: -37.242 tors. eta vs tors. theta energy: -68.166 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: 5, replica: 10 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -676.402873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.402873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.076872 (E_RNA) where: Base-Base interactions energy: -449.931 where: short stacking energy: -185.377 Base-Backbone interact. energy: -0.195 local terms energy: -228.950916 where: bonds (distance) C4'-P energy: -46.653 bonds (distance) P-C4' energy: -51.818 flat angles C4'-P-C4' energy: -47.411 flat angles P-C4'-P energy: -30.347 tors. eta vs tors. theta energy: -52.720 Dist. restrs. and SS energy: 2.674 (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: 1 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -646.082632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.082632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.518529 (E_RNA) where: Base-Base interactions energy: -436.232 where: short stacking energy: -193.706 Base-Backbone interact. energy: 2.663 local terms energy: -212.949120 where: bonds (distance) C4'-P energy: -39.141 bonds (distance) P-C4' energy: -46.531 flat angles C4'-P-C4' energy: -44.549 flat angles P-C4'-P energy: -29.948 tors. eta vs tors. theta energy: -52.781 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: 7, replica: 2 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -591.955597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.955597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.753386 (E_RNA) where: Base-Base interactions energy: -398.215 where: short stacking energy: -185.226 Base-Backbone interact. energy: -0.393 local terms energy: -195.145355 where: bonds (distance) C4'-P energy: -35.425 bonds (distance) P-C4' energy: -36.938 flat angles C4'-P-C4' energy: -38.995 flat angles P-C4'-P energy: -36.147 tors. eta vs tors. theta energy: -47.640 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: 8, replica: 6 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -607.308382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.308382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.441978 (E_RNA) where: Base-Base interactions energy: -386.172 where: short stacking energy: -174.489 Base-Backbone interact. energy: -0.187 local terms energy: -222.083370 where: bonds (distance) C4'-P energy: -43.229 bonds (distance) P-C4' energy: -52.716 flat angles C4'-P-C4' energy: -39.298 flat angles P-C4'-P energy: -37.083 tors. eta vs tors. theta energy: -49.757 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: 9, replica: 5 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -621.386977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.386977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.303828 (E_RNA) where: Base-Base interactions energy: -421.714 where: short stacking energy: -191.596 Base-Backbone interact. energy: 2.089 local terms energy: -203.679754 where: bonds (distance) C4'-P energy: -37.518 bonds (distance) P-C4' energy: -30.727 flat angles C4'-P-C4' energy: -39.344 flat angles P-C4'-P energy: -30.945 tors. eta vs tors. theta energy: -65.145 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: 10, replica: 4 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -561.805705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.805705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.114885 (E_RNA) where: Base-Base interactions energy: -389.493 where: short stacking energy: -156.045 Base-Backbone interact. energy: -0.587 local terms energy: -174.034984 where: bonds (distance) C4'-P energy: -31.610 bonds (distance) P-C4' energy: -37.063 flat angles C4'-P-C4' energy: -34.549 flat angles P-C4'-P energy: -28.774 tors. eta vs tors. theta energy: -42.039 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: 3 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -822.221809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.221809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.641065 (E_RNA) where: Base-Base interactions energy: -571.922 where: short stacking energy: -238.969 Base-Backbone interact. energy: 0.228 local terms energy: -250.947960 where: bonds (distance) C4'-P energy: -49.925 bonds (distance) P-C4' energy: -47.368 flat angles C4'-P-C4' energy: -50.451 flat angles P-C4'-P energy: -31.434 tors. eta vs tors. theta energy: -71.770 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: 7 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -798.548049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.548049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.464661 (E_RNA) where: Base-Base interactions energy: -525.937 where: short stacking energy: -223.606 Base-Backbone interact. energy: -1.170 local terms energy: -273.357786 where: bonds (distance) C4'-P energy: -50.551 bonds (distance) P-C4' energy: -56.804 flat angles C4'-P-C4' energy: -56.358 flat angles P-C4'-P energy: -36.878 tors. eta vs tors. theta energy: -72.766 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: 3, replica: 8 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -803.667908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.667908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.009079 (E_RNA) where: Base-Base interactions energy: -568.136 where: short stacking energy: -242.697 Base-Backbone interact. energy: -1.032 local terms energy: -237.840627 where: bonds (distance) C4'-P energy: -42.830 bonds (distance) P-C4' energy: -46.398 flat angles C4'-P-C4' energy: -51.423 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -73.598 Dist. restrs. and SS energy: 3.341 (S_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: 280 Temperature: 1.050000 Total energy: -729.792918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.792918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.573661 (E_RNA) where: Base-Base interactions energy: -506.975 where: short stacking energy: -222.552 Base-Backbone interact. energy: -0.359 local terms energy: -223.239181 where: bonds (distance) C4'-P energy: -37.089 bonds (distance) P-C4' energy: -37.328 flat angles C4'-P-C4' energy: -43.173 flat angles P-C4'-P energy: -35.147 tors. eta vs tors. theta energy: -70.502 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -682.408044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.408044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.862616 (E_RNA) where: Base-Base interactions energy: -452.832 where: short stacking energy: -209.486 Base-Backbone interact. energy: 0.334 local terms energy: -231.364933 where: bonds (distance) C4'-P energy: -43.688 bonds (distance) P-C4' energy: -43.617 flat angles C4'-P-C4' energy: -52.995 flat angles P-C4'-P energy: -28.166 tors. eta vs tors. theta energy: -62.899 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: 6, replica: 10 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -645.069240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.069240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.550863 (E_RNA) where: Base-Base interactions energy: -438.541 where: short stacking energy: -187.130 Base-Backbone interact. energy: -1.085 local terms energy: -206.924934 where: bonds (distance) C4'-P energy: -36.126 bonds (distance) P-C4' energy: -43.472 flat angles C4'-P-C4' energy: -43.131 flat angles P-C4'-P energy: -27.563 tors. eta vs tors. theta energy: -56.633 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: 7, replica: 6 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -633.409506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.409506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.241134 (E_RNA) where: Base-Base interactions energy: -427.674 where: short stacking energy: -189.958 Base-Backbone interact. energy: -0.965 local terms energy: -205.602043 where: bonds (distance) C4'-P energy: -35.834 bonds (distance) P-C4' energy: -45.623 flat angles C4'-P-C4' energy: -40.836 flat angles P-C4'-P energy: -30.210 tors. eta vs tors. theta energy: -53.100 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: 8, replica: 2 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -597.330631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.330631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.934710 (E_RNA) where: Base-Base interactions energy: -401.918 where: short stacking energy: -177.412 Base-Backbone interact. energy: -0.738 local terms energy: -199.278674 where: bonds (distance) C4'-P energy: -47.198 bonds (distance) P-C4' energy: -35.532 flat angles C4'-P-C4' energy: -40.597 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -55.218 Dist. restrs. and SS energy: 4.604 (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: 4 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -598.633029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.633029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.371679 (E_RNA) where: Base-Base interactions energy: -409.201 where: short stacking energy: -184.828 Base-Backbone interact. energy: -0.572 local terms energy: -190.598234 where: bonds (distance) C4'-P energy: -34.231 bonds (distance) P-C4' energy: -37.822 flat angles C4'-P-C4' energy: -40.450 flat angles P-C4'-P energy: -28.153 tors. eta vs tors. theta energy: -49.942 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: 10, replica: 5 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -607.933618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.933618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.295188 (E_RNA) where: Base-Base interactions energy: -401.593 where: short stacking energy: -174.878 Base-Backbone interact. energy: 1.453 local terms energy: -209.155620 where: bonds (distance) C4'-P energy: -47.282 bonds (distance) P-C4' energy: -33.208 flat angles C4'-P-C4' energy: -44.026 flat angles P-C4'-P energy: -31.942 tors. eta vs tors. theta energy: -52.697 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: 1, replica: 3 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -814.011158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.011158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.829422 (E_RNA) where: Base-Base interactions energy: -570.859 where: short stacking energy: -244.212 Base-Backbone interact. energy: -0.388 local terms energy: -244.581822 where: bonds (distance) C4'-P energy: -49.192 bonds (distance) P-C4' energy: -47.884 flat angles C4'-P-C4' energy: -47.432 flat angles P-C4'-P energy: -26.670 tors. eta vs tors. theta energy: -73.404 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: 2, replica: 7 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -815.197394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.197394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.050163 (E_RNA) where: Base-Base interactions energy: -562.063 where: short stacking energy: -247.456 Base-Backbone interact. energy: -0.897 local terms energy: -254.089555 where: bonds (distance) C4'-P energy: -46.414 bonds (distance) P-C4' energy: -45.253 flat angles C4'-P-C4' energy: -47.616 flat angles P-C4'-P energy: -41.266 tors. eta vs tors. theta energy: -73.542 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: 3, replica: 8 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -797.806890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.806890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.691589 (E_RNA) where: Base-Base interactions energy: -548.765 where: short stacking energy: -240.978 Base-Backbone interact. energy: -0.552 local terms energy: -249.373943 where: bonds (distance) C4'-P energy: -42.371 bonds (distance) P-C4' energy: -42.321 flat angles C4'-P-C4' energy: -44.234 flat angles P-C4'-P energy: -41.546 tors. eta vs tors. theta energy: -78.902 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: 4, replica: 9 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -734.488652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.488652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.446294 (E_RNA) where: Base-Base interactions energy: -488.746 where: short stacking energy: -221.153 Base-Backbone interact. energy: 4.426 local terms energy: -251.127054 where: bonds (distance) C4'-P energy: -51.532 bonds (distance) P-C4' energy: -44.302 flat angles C4'-P-C4' energy: -54.412 flat angles P-C4'-P energy: -31.360 tors. eta vs tors. theta energy: -69.522 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: 5, replica: 1 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -667.547528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.547528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.417231 (E_RNA) where: Base-Base interactions energy: -443.993 where: short stacking energy: -179.680 Base-Backbone interact. energy: -1.704 local terms energy: -223.719518 where: bonds (distance) C4'-P energy: -45.065 bonds (distance) P-C4' energy: -45.989 flat angles C4'-P-C4' energy: -48.629 flat angles P-C4'-P energy: -28.037 tors. eta vs tors. theta energy: -56.000 Dist. restrs. and SS energy: 1.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -652.127561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.127561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.265067 (E_RNA) where: Base-Base interactions energy: -437.484 where: short stacking energy: -208.324 Base-Backbone interact. energy: -0.419 local terms energy: -215.362027 where: bonds (distance) C4'-P energy: -32.596 bonds (distance) P-C4' energy: -38.000 flat angles C4'-P-C4' energy: -46.287 flat angles P-C4'-P energy: -32.551 tors. eta vs tors. theta energy: -65.929 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: 10 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -643.705793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.705793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.988372 (E_RNA) where: Base-Base interactions energy: -437.862 where: short stacking energy: -183.362 Base-Backbone interact. energy: -0.180 local terms energy: -209.945891 where: bonds (distance) C4'-P energy: -36.589 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -46.561 flat angles P-C4'-P energy: -45.369 tors. eta vs tors. theta energy: -50.762 Dist. restrs. and SS energy: 4.283 (S_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: 281 Temperature: 1.250000 Total energy: -601.950169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.950169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.873993 (E_RNA) where: Base-Base interactions energy: -421.310 where: short stacking energy: -177.038 Base-Backbone interact. energy: 4.066 local terms energy: -185.630180 where: bonds (distance) C4'-P energy: -39.150 bonds (distance) P-C4' energy: -23.935 flat angles C4'-P-C4' energy: -41.021 flat angles P-C4'-P energy: -30.532 tors. eta vs tors. theta energy: -50.992 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: 9, replica: 2 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -575.664869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.664869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.172225 (E_RNA) where: Base-Base interactions energy: -391.496 where: short stacking energy: -157.606 Base-Backbone interact. energy: 0.639 local terms energy: -185.315131 where: bonds (distance) C4'-P energy: -34.447 bonds (distance) P-C4' energy: -34.145 flat angles C4'-P-C4' energy: -45.557 flat angles P-C4'-P energy: -29.516 tors. eta vs tors. theta energy: -41.651 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -580.734476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.734476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.760103 (E_RNA) where: Base-Base interactions energy: -389.621 where: short stacking energy: -160.280 Base-Backbone interact. energy: -0.613 local terms energy: -192.526374 where: bonds (distance) C4'-P energy: -38.846 bonds (distance) P-C4' energy: -37.250 flat angles C4'-P-C4' energy: -38.107 flat angles P-C4'-P energy: -34.072 tors. eta vs tors. theta energy: -44.251 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: 1, replica: 3 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -807.352267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.352267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.857463 (E_RNA) where: Base-Base interactions energy: -559.749 where: short stacking energy: -239.361 Base-Backbone interact. energy: -0.198 local terms energy: -248.910685 where: bonds (distance) C4'-P energy: -39.837 bonds (distance) P-C4' energy: -46.858 flat angles C4'-P-C4' energy: -52.338 flat angles P-C4'-P energy: -34.449 tors. eta vs tors. theta energy: -75.428 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: 2, replica: 7 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -804.446064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.446064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.291267 (E_RNA) where: Base-Base interactions energy: -539.811 where: short stacking energy: -232.691 Base-Backbone interact. energy: -0.801 local terms energy: -264.679067 where: bonds (distance) C4'-P energy: -51.407 bonds (distance) P-C4' energy: -50.366 flat angles C4'-P-C4' energy: -55.321 flat angles P-C4'-P energy: -32.242 tors. eta vs tors. theta energy: -75.343 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: 3, replica: 9 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -735.100276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.100276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.209928 (E_RNA) where: Base-Base interactions energy: -491.553 where: short stacking energy: -222.065 Base-Backbone interact. energy: -1.019 local terms energy: -243.638060 where: bonds (distance) C4'-P energy: -40.756 bonds (distance) P-C4' energy: -49.949 flat angles C4'-P-C4' energy: -53.605 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -75.719 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: 4, replica: 8 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -776.313579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.313579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.374790 (E_RNA) where: Base-Base interactions energy: -520.834 where: short stacking energy: -228.509 Base-Backbone interact. energy: -0.835 local terms energy: -256.705582 where: bonds (distance) C4'-P energy: -42.201 bonds (distance) P-C4' energy: -52.639 flat angles C4'-P-C4' energy: -51.391 flat angles P-C4'-P energy: -35.928 tors. eta vs tors. theta energy: -74.546 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: 5, replica: 1 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -681.865516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.865516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.171341 (E_RNA) where: Base-Base interactions energy: -443.222 where: short stacking energy: -192.697 Base-Backbone interact. energy: -1.005 local terms energy: -237.943952 where: bonds (distance) C4'-P energy: -48.985 bonds (distance) P-C4' energy: -40.862 flat angles C4'-P-C4' energy: -57.608 flat angles P-C4'-P energy: -29.242 tors. eta vs tors. theta energy: -61.247 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: 6, replica: 6 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -665.057007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.057007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.936695 (E_RNA) where: Base-Base interactions energy: -444.078 where: short stacking energy: -190.579 Base-Backbone interact. energy: 1.268 local terms energy: -224.126808 where: bonds (distance) C4'-P energy: -38.846 bonds (distance) P-C4' energy: -39.073 flat angles C4'-P-C4' energy: -47.930 flat angles P-C4'-P energy: -36.893 tors. eta vs tors. theta energy: -61.386 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: 7, replica: 10 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -632.619196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.619196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.373531 (E_RNA) where: Base-Base interactions energy: -423.287 where: short stacking energy: -182.716 Base-Backbone interact. energy: 1.888 local terms energy: -212.974313 where: bonds (distance) C4'-P energy: -37.295 bonds (distance) P-C4' energy: -42.572 flat angles C4'-P-C4' energy: -45.682 flat angles P-C4'-P energy: -33.346 tors. eta vs tors. theta energy: -54.080 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: 8, replica: 4 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -600.847604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.847604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.573792 (E_RNA) where: Base-Base interactions energy: -405.736 where: short stacking energy: -161.928 Base-Backbone interact. energy: -1.008 local terms energy: -195.829403 where: bonds (distance) C4'-P energy: -33.856 bonds (distance) P-C4' energy: -40.962 flat angles C4'-P-C4' energy: -50.227 flat angles P-C4'-P energy: -25.382 tors. eta vs tors. theta energy: -45.402 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: 9, replica: 5 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -584.693363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.693363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.323247 (E_RNA) where: Base-Base interactions energy: -383.744 where: short stacking energy: -173.393 Base-Backbone interact. energy: -0.258 local terms energy: -201.320540 where: bonds (distance) C4'-P energy: -43.823 bonds (distance) P-C4' energy: -42.723 flat angles C4'-P-C4' energy: -39.792 flat angles P-C4'-P energy: -29.295 tors. eta vs tors. theta energy: -45.687 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: 10, replica: 2 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -588.425384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.425384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.921567 (E_RNA) where: Base-Base interactions energy: -404.445 where: short stacking energy: -172.181 Base-Backbone interact. energy: -0.905 local terms energy: -184.571817 where: bonds (distance) C4'-P energy: -40.821 bonds (distance) P-C4' energy: -32.380 flat angles C4'-P-C4' energy: -42.918 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -43.547 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -800.529136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.529136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.048119 (E_RNA) where: Base-Base interactions energy: -535.396 where: short stacking energy: -206.004 Base-Backbone interact. energy: -1.733 local terms energy: -263.918838 where: bonds (distance) C4'-P energy: -49.549 bonds (distance) P-C4' energy: -53.268 flat angles C4'-P-C4' energy: -51.992 flat angles P-C4'-P energy: -38.666 tors. eta vs tors. theta energy: -70.444 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: 2, replica: 7 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -814.724163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.724163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.716615 (E_RNA) where: Base-Base interactions energy: -574.382 where: short stacking energy: -230.893 Base-Backbone interact. energy: 4.313 local terms energy: -246.647392 where: bonds (distance) C4'-P energy: -46.070 bonds (distance) P-C4' energy: -41.566 flat angles C4'-P-C4' energy: -52.387 flat angles P-C4'-P energy: -37.010 tors. eta vs tors. theta energy: -69.614 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: 3, replica: 9 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -750.998262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.998262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.084813 (E_RNA) where: Base-Base interactions energy: -509.381 where: short stacking energy: -214.793 Base-Backbone interact. energy: -0.150 local terms energy: -243.554104 where: bonds (distance) C4'-P energy: -39.641 bonds (distance) P-C4' energy: -49.145 flat angles C4'-P-C4' energy: -47.816 flat angles P-C4'-P energy: -37.100 tors. eta vs tors. theta energy: -69.851 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: 4, replica: 1 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -716.461598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.461598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.403487 (E_RNA) where: Base-Base interactions energy: -490.667 where: short stacking energy: -195.443 Base-Backbone interact. energy: -0.326 local terms energy: -227.410144 where: bonds (distance) C4'-P energy: -49.993 bonds (distance) P-C4' energy: -41.874 flat angles C4'-P-C4' energy: -54.754 flat angles P-C4'-P energy: -28.163 tors. eta vs tors. theta energy: -52.626 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: 5, replica: 8 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -747.750263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.750263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.838229 (E_RNA) where: Base-Base interactions energy: -508.156 where: short stacking energy: -211.473 Base-Backbone interact. energy: -0.879 local terms energy: -239.803179 where: bonds (distance) C4'-P energy: -45.177 bonds (distance) P-C4' energy: -46.571 flat angles C4'-P-C4' energy: -42.897 flat angles P-C4'-P energy: -33.655 tors. eta vs tors. theta energy: -71.502 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: 6, replica: 6 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -647.653453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.653453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.792543 (E_RNA) where: Base-Base interactions energy: -435.052 where: short stacking energy: -181.584 Base-Backbone interact. energy: -1.360 local terms energy: -212.380470 where: bonds (distance) C4'-P energy: -37.474 bonds (distance) P-C4' energy: -43.677 flat angles C4'-P-C4' energy: -47.755 flat angles P-C4'-P energy: -31.120 tors. eta vs tors. theta energy: -52.355 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: 7, replica: 10 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -618.753118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.753118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.870921 (E_RNA) where: Base-Base interactions energy: -422.171 where: short stacking energy: -184.251 Base-Backbone interact. energy: -0.238 local terms energy: -198.462685 where: bonds (distance) C4'-P energy: -36.548 bonds (distance) P-C4' energy: -41.552 flat angles C4'-P-C4' energy: -32.883 flat angles P-C4'-P energy: -33.095 tors. eta vs tors. theta energy: -54.385 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: 8, replica: 5 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -601.208817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.208817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.254258 (E_RNA) where: Base-Base interactions energy: -403.853 where: short stacking energy: -166.218 Base-Backbone interact. energy: 0.085 local terms energy: -198.486554 where: bonds (distance) C4'-P energy: -38.832 bonds (distance) P-C4' energy: -40.065 flat angles C4'-P-C4' energy: -46.048 flat angles P-C4'-P energy: -29.590 tors. eta vs tors. theta energy: -43.952 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: 9, replica: 4 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -613.348930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.348930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.395700 (E_RNA) where: Base-Base interactions energy: -425.414 where: short stacking energy: -173.598 Base-Backbone interact. energy: -1.201 local terms energy: -187.781133 where: bonds (distance) C4'-P energy: -38.914 bonds (distance) P-C4' energy: -34.612 flat angles C4'-P-C4' energy: -42.838 flat angles P-C4'-P energy: -27.955 tors. eta vs tors. theta energy: -43.463 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -566.012803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.012803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.996111 (E_RNA) where: Base-Base interactions energy: -396.402 where: short stacking energy: -177.396 Base-Backbone interact. energy: -1.001 local terms energy: -169.593843 where: bonds (distance) C4'-P energy: -26.432 bonds (distance) P-C4' energy: -34.423 flat angles C4'-P-C4' energy: -34.694 flat angles P-C4'-P energy: -28.488 tors. eta vs tors. theta energy: -45.557 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: 1, replica: 7 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -824.619293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.619293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.851125 (E_RNA) where: Base-Base interactions energy: -576.931 where: short stacking energy: -240.211 Base-Backbone interact. energy: -0.198 local terms energy: -248.722355 where: bonds (distance) C4'-P energy: -41.787 bonds (distance) P-C4' energy: -50.831 flat angles C4'-P-C4' energy: -50.219 flat angles P-C4'-P energy: -39.289 tors. eta vs tors. theta energy: -66.596 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: 2, replica: 3 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -802.917086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.917086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.830514 (E_RNA) where: Base-Base interactions energy: -540.765 where: short stacking energy: -211.213 Base-Backbone interact. energy: -0.437 local terms energy: -263.628654 where: bonds (distance) C4'-P energy: -46.686 bonds (distance) P-C4' energy: -49.731 flat angles C4'-P-C4' energy: -58.977 flat angles P-C4'-P energy: -36.088 tors. eta vs tors. theta energy: -72.146 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: 9 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -754.574660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.574660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.645417 (E_RNA) where: Base-Base interactions energy: -523.076 where: short stacking energy: -230.599 Base-Backbone interact. energy: -1.374 local terms energy: -231.195224 where: bonds (distance) C4'-P energy: -36.128 bonds (distance) P-C4' energy: -45.959 flat angles C4'-P-C4' energy: -50.384 flat angles P-C4'-P energy: -33.063 tors. eta vs tors. theta energy: -65.662 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: 4, replica: 1 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -690.833887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.833887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.576350 (E_RNA) where: Base-Base interactions energy: -456.543 where: short stacking energy: -201.771 Base-Backbone interact. energy: -1.106 local terms energy: -233.927396 where: bonds (distance) C4'-P energy: -45.127 bonds (distance) P-C4' energy: -52.094 flat angles C4'-P-C4' energy: -46.498 flat angles P-C4'-P energy: -30.820 tors. eta vs tors. theta energy: -59.387 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: 5, replica: 8 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -744.273242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.273242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.259162 (E_RNA) where: Base-Base interactions energy: -509.799 where: short stacking energy: -220.607 Base-Backbone interact. energy: -0.139 local terms energy: -236.321281 where: bonds (distance) C4'-P energy: -41.840 bonds (distance) P-C4' energy: -38.210 flat angles C4'-P-C4' energy: -53.585 flat angles P-C4'-P energy: -34.834 tors. eta vs tors. theta energy: -67.852 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: 6 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -664.741938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.741938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.329132 (E_RNA) where: Base-Base interactions energy: -448.166 where: short stacking energy: -193.913 Base-Backbone interact. energy: -0.702 local terms energy: -217.461250 where: bonds (distance) C4'-P energy: -37.462 bonds (distance) P-C4' energy: -41.597 flat angles C4'-P-C4' energy: -49.954 flat angles P-C4'-P energy: -37.201 tors. eta vs tors. theta energy: -51.248 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: 7, replica: 5 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -637.202061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.202061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.725303 (E_RNA) where: Base-Base interactions energy: -424.428 where: short stacking energy: -176.117 Base-Backbone interact. energy: -2.630 local terms energy: -212.667006 where: bonds (distance) C4'-P energy: -38.644 bonds (distance) P-C4' energy: -39.020 flat angles C4'-P-C4' energy: -47.169 flat angles P-C4'-P energy: -33.428 tors. eta vs tors. theta energy: -54.406 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: 8, replica: 10 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -606.509878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.509878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.626713 (E_RNA) where: Base-Base interactions energy: -406.336 where: short stacking energy: -183.591 Base-Backbone interact. energy: -0.471 local terms energy: -200.819451 where: bonds (distance) C4'-P energy: -36.204 bonds (distance) P-C4' energy: -45.885 flat angles C4'-P-C4' energy: -44.979 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -53.718 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -596.685018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.685018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.530328 (E_RNA) where: Base-Base interactions energy: -398.381 where: short stacking energy: -173.149 Base-Backbone interact. energy: 0.918 local terms energy: -201.066476 where: bonds (distance) C4'-P energy: -35.687 bonds (distance) P-C4' energy: -40.596 flat angles C4'-P-C4' energy: -38.628 flat angles P-C4'-P energy: -31.162 tors. eta vs tors. theta energy: -54.992 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: 10, replica: 4 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -578.713773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.713773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.413922 (E_RNA) where: Base-Base interactions energy: -387.837 where: short stacking energy: -153.196 Base-Backbone interact. energy: -0.843 local terms energy: -191.734048 where: bonds (distance) C4'-P energy: -34.227 bonds (distance) P-C4' energy: -38.033 flat angles C4'-P-C4' energy: -43.944 flat angles P-C4'-P energy: -27.953 tors. eta vs tors. theta energy: -47.576 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: 1, replica: 7 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -820.812989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.812989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.970669 (E_RNA) where: Base-Base interactions energy: -567.469 where: short stacking energy: -236.094 Base-Backbone interact. energy: -0.203 local terms energy: -255.298438 where: bonds (distance) C4'-P energy: -38.202 bonds (distance) P-C4' energy: -47.515 flat angles C4'-P-C4' energy: -52.267 flat angles P-C4'-P energy: -40.581 tors. eta vs tors. theta energy: -76.734 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: 2, replica: 3 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -811.638957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.638957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.183553 (E_RNA) where: Base-Base interactions energy: -567.734 where: short stacking energy: -226.469 Base-Backbone interact. energy: 1.881 local terms energy: -246.330535 where: bonds (distance) C4'-P energy: -48.300 bonds (distance) P-C4' energy: -47.363 flat angles C4'-P-C4' energy: -48.855 flat angles P-C4'-P energy: -30.977 tors. eta vs tors. theta energy: -70.836 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -755.867095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.867095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.376797 (E_RNA) where: Base-Base interactions energy: -511.299 where: short stacking energy: -223.773 Base-Backbone interact. energy: -0.832 local terms energy: -245.245580 where: bonds (distance) C4'-P energy: -38.894 bonds (distance) P-C4' energy: -50.333 flat angles C4'-P-C4' energy: -48.596 flat angles P-C4'-P energy: -36.141 tors. eta vs tors. theta energy: -71.282 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: 8 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -727.788479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.788479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.621593 (E_RNA) where: Base-Base interactions energy: -484.515 where: short stacking energy: -209.055 Base-Backbone interact. energy: -0.744 local terms energy: -244.362567 where: bonds (distance) C4'-P energy: -49.295 bonds (distance) P-C4' energy: -46.993 flat angles C4'-P-C4' energy: -56.721 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -66.512 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: 5, replica: 1 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -658.837900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.837900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.409278 (E_RNA) where: Base-Base interactions energy: -434.006 where: short stacking energy: -192.847 Base-Backbone interact. energy: 0.142 local terms energy: -226.544944 where: bonds (distance) C4'-P energy: -42.872 bonds (distance) P-C4' energy: -51.486 flat angles C4'-P-C4' energy: -46.632 flat angles P-C4'-P energy: -33.937 tors. eta vs tors. theta energy: -51.617 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: 6, replica: 5 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -668.494334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.494334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.363888 (E_RNA) where: Base-Base interactions energy: -456.263 where: short stacking energy: -198.375 Base-Backbone interact. energy: 2.866 local terms energy: -217.967144 where: bonds (distance) C4'-P energy: -39.245 bonds (distance) P-C4' energy: -33.622 flat angles C4'-P-C4' energy: -48.799 flat angles P-C4'-P energy: -31.609 tors. eta vs tors. theta energy: -64.693 Dist. restrs. and SS energy: 2.870 (S_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: 285 Temperature: 1.200000 Total energy: -636.567277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.567277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.156113 (E_RNA) where: Base-Base interactions energy: -432.600 where: short stacking energy: -182.495 Base-Backbone interact. energy: 0.708 local terms energy: -205.264206 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -41.672 flat angles C4'-P-C4' energy: -49.151 flat angles P-C4'-P energy: -27.364 tors. eta vs tors. theta energy: -61.420 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: 8, replica: 10 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -609.585377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.585377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.420859 (E_RNA) where: Base-Base interactions energy: -400.623 where: short stacking energy: -178.766 Base-Backbone interact. energy: -0.833 local terms energy: -208.965523 where: bonds (distance) C4'-P energy: -47.847 bonds (distance) P-C4' energy: -34.782 flat angles C4'-P-C4' energy: -39.392 flat angles P-C4'-P energy: -35.880 tors. eta vs tors. theta energy: -51.064 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: 9, replica: 2 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -584.200178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.200178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.475506 (E_RNA) where: Base-Base interactions energy: -409.215 where: short stacking energy: -175.832 Base-Backbone interact. energy: -1.397 local terms energy: -175.863557 where: bonds (distance) C4'-P energy: -32.721 bonds (distance) P-C4' energy: -35.424 flat angles C4'-P-C4' energy: -38.225 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -50.923 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: 4 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -609.428551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.428551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.225060 (E_RNA) where: Base-Base interactions energy: -403.570 where: short stacking energy: -163.173 Base-Backbone interact. energy: -0.451 local terms energy: -207.203557 where: bonds (distance) C4'-P energy: -42.645 bonds (distance) P-C4' energy: -40.695 flat angles C4'-P-C4' energy: -44.793 flat angles P-C4'-P energy: -36.770 tors. eta vs tors. theta energy: -42.301 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: 1, replica: 7 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -824.291735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.291735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.174228 (E_RNA) where: Base-Base interactions energy: -563.290 where: short stacking energy: -236.169 Base-Backbone interact. energy: -0.307 local terms energy: -263.577202 where: bonds (distance) C4'-P energy: -49.502 bonds (distance) P-C4' energy: -48.710 flat angles C4'-P-C4' energy: -53.780 flat angles P-C4'-P energy: -35.009 tors. eta vs tors. theta energy: -76.576 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: 2, replica: 3 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -815.535849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.535849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.317842 (E_RNA) where: Base-Base interactions energy: -556.258 where: short stacking energy: -249.081 Base-Backbone interact. energy: -0.838 local terms energy: -260.221201 where: bonds (distance) C4'-P energy: -46.652 bonds (distance) P-C4' energy: -45.024 flat angles C4'-P-C4' energy: -54.778 flat angles P-C4'-P energy: -37.261 tors. eta vs tors. theta energy: -76.506 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: 3, replica: 9 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -752.342107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.342107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.190839 (E_RNA) where: Base-Base interactions energy: -505.458 where: short stacking energy: -230.009 Base-Backbone interact. energy: 0.208 local terms energy: -247.940996 where: bonds (distance) C4'-P energy: -38.266 bonds (distance) P-C4' energy: -48.946 flat angles C4'-P-C4' energy: -52.059 flat angles P-C4'-P energy: -39.110 tors. eta vs tors. theta energy: -69.561 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: 8 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -732.523324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.523324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.329099 (E_RNA) where: Base-Base interactions energy: -496.413 where: short stacking energy: -221.564 Base-Backbone interact. energy: -0.572 local terms energy: -237.343978 where: bonds (distance) C4'-P energy: -42.450 bonds (distance) P-C4' energy: -46.666 flat angles C4'-P-C4' energy: -55.731 flat angles P-C4'-P energy: -30.346 tors. eta vs tors. theta energy: -62.151 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: 5, replica: 1 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -677.782106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.782106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.790597 (E_RNA) where: Base-Base interactions energy: -449.635 where: short stacking energy: -208.577 Base-Backbone interact. energy: -0.433 local terms energy: -229.723089 where: bonds (distance) C4'-P energy: -40.277 bonds (distance) P-C4' energy: -40.211 flat angles C4'-P-C4' energy: -48.026 flat angles P-C4'-P energy: -32.505 tors. eta vs tors. theta energy: -68.704 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: 6, replica: 5 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -634.048357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.048357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.334590 (E_RNA) where: Base-Base interactions energy: -430.007 where: short stacking energy: -190.039 Base-Backbone interact. energy: -0.397 local terms energy: -204.930750 where: bonds (distance) C4'-P energy: -30.165 bonds (distance) P-C4' energy: -44.726 flat angles C4'-P-C4' energy: -45.659 flat angles P-C4'-P energy: -33.226 tors. eta vs tors. theta energy: -51.155 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -653.695476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.695476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.691831 (E_RNA) where: Base-Base interactions energy: -437.390 where: short stacking energy: -182.826 Base-Backbone interact. energy: 3.780 local terms energy: -221.081585 where: bonds (distance) C4'-P energy: -39.847 bonds (distance) P-C4' energy: -45.311 flat angles C4'-P-C4' energy: -40.552 flat angles P-C4'-P energy: -42.049 tors. eta vs tors. theta energy: -53.322 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -627.904034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.904034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.914261 (E_RNA) where: Base-Base interactions energy: -411.009 where: short stacking energy: -189.471 Base-Backbone interact. energy: -0.629 local terms energy: -217.275718 where: bonds (distance) C4'-P energy: -35.160 bonds (distance) P-C4' energy: -40.551 flat angles C4'-P-C4' energy: -52.402 flat angles P-C4'-P energy: -28.260 tors. eta vs tors. theta energy: -60.903 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: 9, replica: 4 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -601.125936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.125936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.290202 (E_RNA) where: Base-Base interactions energy: -391.541 where: short stacking energy: -169.242 Base-Backbone interact. energy: 0.183 local terms energy: -212.931753 where: bonds (distance) C4'-P energy: -46.467 bonds (distance) P-C4' energy: -40.746 flat angles C4'-P-C4' energy: -47.269 flat angles P-C4'-P energy: -27.684 tors. eta vs tors. theta energy: -50.766 Dist. restrs. and SS energy: 3.164 (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: 2 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -578.272038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.272038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.101345 (E_RNA) where: Base-Base interactions energy: -376.687 where: short stacking energy: -161.613 Base-Backbone interact. energy: -0.873 local terms energy: -201.540618 where: bonds (distance) C4'-P energy: -42.389 bonds (distance) P-C4' energy: -37.849 flat angles C4'-P-C4' energy: -47.239 flat angles P-C4'-P energy: -30.047 tors. eta vs tors. theta energy: -44.018 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: 1, replica: 7 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -834.666555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.666555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.069772 (E_RNA) where: Base-Base interactions energy: -565.368 where: short stacking energy: -231.787 Base-Backbone interact. energy: -0.334 local terms energy: -271.367931 where: bonds (distance) C4'-P energy: -45.880 bonds (distance) P-C4' energy: -50.052 flat angles C4'-P-C4' energy: -52.017 flat angles P-C4'-P energy: -42.852 tors. eta vs tors. theta energy: -80.566 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: 2, replica: 3 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -812.002710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.002710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.364050 (E_RNA) where: Base-Base interactions energy: -558.625 where: short stacking energy: -221.561 Base-Backbone interact. energy: 0.599 local terms energy: -255.337904 where: bonds (distance) C4'-P energy: -43.155 bonds (distance) P-C4' energy: -53.365 flat angles C4'-P-C4' energy: -52.953 flat angles P-C4'-P energy: -31.902 tors. eta vs tors. theta energy: -73.963 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: 3, replica: 9 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -753.537882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.537882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.342219 (E_RNA) where: Base-Base interactions energy: -512.164 where: short stacking energy: -218.935 Base-Backbone interact. energy: -0.116 local terms energy: -244.061881 where: bonds (distance) C4'-P energy: -46.216 bonds (distance) P-C4' energy: -48.574 flat angles C4'-P-C4' energy: -47.335 flat angles P-C4'-P energy: -34.716 tors. eta vs tors. theta energy: -67.222 Dist. restrs. and SS energy: 2.804 (S_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: 287 Temperature: 1.050000 Total energy: -743.715230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.715230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.939312 (E_RNA) where: Base-Base interactions energy: -501.890 where: short stacking energy: -205.402 Base-Backbone interact. energy: 1.588 local terms energy: -244.637455 where: bonds (distance) C4'-P energy: -53.830 bonds (distance) P-C4' energy: -40.467 flat angles C4'-P-C4' energy: -56.690 flat angles P-C4'-P energy: -32.523 tors. eta vs tors. theta energy: -61.128 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: 5, replica: 1 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -668.820597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.820597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.316465 (E_RNA) where: Base-Base interactions energy: -447.612 where: short stacking energy: -187.094 Base-Backbone interact. energy: -0.424 local terms energy: -222.280717 where: bonds (distance) C4'-P energy: -44.910 bonds (distance) P-C4' energy: -44.969 flat angles C4'-P-C4' energy: -45.286 flat angles P-C4'-P energy: -31.474 tors. eta vs tors. theta energy: -55.642 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -675.278027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.278027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.818690 (E_RNA) where: Base-Base interactions energy: -447.296 where: short stacking energy: -183.621 Base-Backbone interact. energy: 0.361 local terms energy: -228.883426 where: bonds (distance) C4'-P energy: -39.425 bonds (distance) P-C4' energy: -53.948 flat angles C4'-P-C4' energy: -47.476 flat angles P-C4'-P energy: -30.179 tors. eta vs tors. theta energy: -57.856 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: 7, replica: 5 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -621.841456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.841456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.262760 (E_RNA) where: Base-Base interactions energy: -418.948 where: short stacking energy: -188.365 Base-Backbone interact. energy: -0.591 local terms energy: -203.723425 where: bonds (distance) C4'-P energy: -36.249 bonds (distance) P-C4' energy: -37.963 flat angles C4'-P-C4' energy: -46.699 flat angles P-C4'-P energy: -26.563 tors. eta vs tors. theta energy: -56.249 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: 4 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -596.562868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.562868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.505181 (E_RNA) where: Base-Base interactions energy: -402.392 where: short stacking energy: -175.186 Base-Backbone interact. energy: -0.241 local terms energy: -194.872210 where: bonds (distance) C4'-P energy: -38.559 bonds (distance) P-C4' energy: -43.476 flat angles C4'-P-C4' energy: -35.405 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -54.771 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -606.950683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.950683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.902974 (E_RNA) where: Base-Base interactions energy: -417.230 where: short stacking energy: -178.069 Base-Backbone interact. energy: 1.109 local terms energy: -191.782266 where: bonds (distance) C4'-P energy: -36.376 bonds (distance) P-C4' energy: -33.362 flat angles C4'-P-C4' energy: -45.293 flat angles P-C4'-P energy: -32.128 tors. eta vs tors. theta energy: -44.622 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: 10, replica: 2 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -580.755054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.755054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.722512 (E_RNA) where: Base-Base interactions energy: -392.960 where: short stacking energy: -163.561 Base-Backbone interact. energy: -1.193 local terms energy: -187.569974 where: bonds (distance) C4'-P energy: -39.697 bonds (distance) P-C4' energy: -40.048 flat angles C4'-P-C4' energy: -41.827 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -43.169 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -822.929374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.929374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.142425 (E_RNA) where: Base-Base interactions energy: -565.080 where: short stacking energy: -233.691 Base-Backbone interact. energy: -1.195 local terms energy: -258.867945 where: bonds (distance) C4'-P energy: -40.350 bonds (distance) P-C4' energy: -43.998 flat angles C4'-P-C4' energy: -56.826 flat angles P-C4'-P energy: -41.926 tors. eta vs tors. theta energy: -75.768 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: 2, replica: 3 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -807.351405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.351405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.419938 (E_RNA) where: Base-Base interactions energy: -549.981 where: short stacking energy: -222.816 Base-Backbone interact. energy: -2.339 local terms energy: -257.100521 where: bonds (distance) C4'-P energy: -54.018 bonds (distance) P-C4' energy: -46.540 flat angles C4'-P-C4' energy: -53.864 flat angles P-C4'-P energy: -35.604 tors. eta vs tors. theta energy: -67.074 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: 9 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -736.341456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.341456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.903988 (E_RNA) where: Base-Base interactions energy: -499.055 where: short stacking energy: -212.201 Base-Backbone interact. energy: -0.625 local terms energy: -238.223882 where: bonds (distance) C4'-P energy: -46.359 bonds (distance) P-C4' energy: -47.471 flat angles C4'-P-C4' energy: -45.867 flat angles P-C4'-P energy: -29.866 tors. eta vs tors. theta energy: -68.660 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: 4, replica: 8 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -751.736118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.736118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.089010 (E_RNA) where: Base-Base interactions energy: -502.234 where: short stacking energy: -203.081 Base-Backbone interact. energy: 0.839 local terms energy: -251.693942 where: bonds (distance) C4'-P energy: -44.172 bonds (distance) P-C4' energy: -44.026 flat angles C4'-P-C4' energy: -51.469 flat angles P-C4'-P energy: -40.606 tors. eta vs tors. theta energy: -71.421 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: 5, replica: 1 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -687.564009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.564009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.302980 (E_RNA) where: Base-Base interactions energy: -462.367 where: short stacking energy: -201.712 Base-Backbone interact. energy: -0.653 local terms energy: -225.283500 where: bonds (distance) C4'-P energy: -49.224 bonds (distance) P-C4' energy: -41.135 flat angles C4'-P-C4' energy: -40.733 flat angles P-C4'-P energy: -31.451 tors. eta vs tors. theta energy: -62.741 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: 288 Temperature: 1.150000 Total energy: -631.324821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.324821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.711357 (E_RNA) where: Base-Base interactions energy: -418.298 where: short stacking energy: -183.235 Base-Backbone interact. energy: 0.757 local terms energy: -214.170194 where: bonds (distance) C4'-P energy: -31.354 bonds (distance) P-C4' energy: -39.034 flat angles C4'-P-C4' energy: -42.810 flat angles P-C4'-P energy: -44.143 tors. eta vs tors. theta energy: -56.830 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -645.842778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.842778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.790993 (E_RNA) where: Base-Base interactions energy: -431.141 where: short stacking energy: -191.741 Base-Backbone interact. energy: 0.333 local terms energy: -216.983092 where: bonds (distance) C4'-P energy: -44.625 bonds (distance) P-C4' energy: -44.733 flat angles C4'-P-C4' energy: -41.583 flat angles P-C4'-P energy: -31.244 tors. eta vs tors. theta energy: -54.798 Dist. restrs. and SS energy: 1.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -611.567719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.567719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.226109 (E_RNA) where: Base-Base interactions energy: -412.945 where: short stacking energy: -166.454 Base-Backbone interact. energy: -1.019 local terms energy: -198.262426 where: bonds (distance) C4'-P energy: -37.376 bonds (distance) P-C4' energy: -37.970 flat angles C4'-P-C4' energy: -39.079 flat angles P-C4'-P energy: -33.011 tors. eta vs tors. theta energy: -50.826 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: 9, replica: 10 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -599.850712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.850712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.976432 (E_RNA) where: Base-Base interactions energy: -408.115 where: short stacking energy: -178.437 Base-Backbone interact. energy: -0.426 local terms energy: -192.435361 where: bonds (distance) C4'-P energy: -35.196 bonds (distance) P-C4' energy: -38.781 flat angles C4'-P-C4' energy: -40.163 flat angles P-C4'-P energy: -28.489 tors. eta vs tors. theta energy: -49.806 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: 10, replica: 2 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -566.079533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.079533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.652332 (E_RNA) where: Base-Base interactions energy: -387.392 where: short stacking energy: -169.091 Base-Backbone interact. energy: 0.196 local terms energy: -180.455822 where: bonds (distance) C4'-P energy: -36.855 bonds (distance) P-C4' energy: -32.519 flat angles C4'-P-C4' energy: -43.010 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -44.411 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: 1, replica: 7 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -820.286372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.286372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.931665 (E_RNA) where: Base-Base interactions energy: -562.546 where: short stacking energy: -226.267 Base-Backbone interact. energy: -0.764 local terms energy: -257.621966 where: bonds (distance) C4'-P energy: -48.898 bonds (distance) P-C4' energy: -50.888 flat angles C4'-P-C4' energy: -56.059 flat angles P-C4'-P energy: -31.070 tors. eta vs tors. theta energy: -70.707 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -798.717079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.717079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.668072 (E_RNA) where: Base-Base interactions energy: -556.315 where: short stacking energy: -235.708 Base-Backbone interact. energy: -0.388 local terms energy: -242.964624 where: bonds (distance) C4'-P energy: -43.346 bonds (distance) P-C4' energy: -42.490 flat angles C4'-P-C4' energy: -55.035 flat angles P-C4'-P energy: -30.114 tors. eta vs tors. theta energy: -71.980 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -735.725898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.725898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.691987 (E_RNA) where: Base-Base interactions energy: -498.897 where: short stacking energy: -209.020 Base-Backbone interact. energy: -0.294 local terms energy: -239.501505 where: bonds (distance) C4'-P energy: -40.384 bonds (distance) P-C4' energy: -46.801 flat angles C4'-P-C4' energy: -50.902 flat angles P-C4'-P energy: -31.206 tors. eta vs tors. theta energy: -70.209 Dist. restrs. and SS energy: 2.966 (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: 289 Temperature: 1.050000 Total energy: -779.487810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.487810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.214198 (E_RNA) where: Base-Base interactions energy: -548.736 where: short stacking energy: -233.860 Base-Backbone interact. energy: -1.549 local terms energy: -229.928615 where: bonds (distance) C4'-P energy: -38.975 bonds (distance) P-C4' energy: -41.848 flat angles C4'-P-C4' energy: -48.453 flat angles P-C4'-P energy: -30.272 tors. eta vs tors. theta energy: -70.381 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: 1 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -673.312146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.312146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.424216 (E_RNA) where: Base-Base interactions energy: -437.460 where: short stacking energy: -206.859 Base-Backbone interact. energy: -0.404 local terms energy: -236.560681 where: bonds (distance) C4'-P energy: -43.689 bonds (distance) P-C4' energy: -47.859 flat angles C4'-P-C4' energy: -48.722 flat angles P-C4'-P energy: -34.671 tors. eta vs tors. theta energy: -61.619 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: 6, replica: 6 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -630.514864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.514864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.882917 (E_RNA) where: Base-Base interactions energy: -418.795 where: short stacking energy: -186.824 Base-Backbone interact. energy: -1.649 local terms energy: -210.439608 where: bonds (distance) C4'-P energy: -41.284 bonds (distance) P-C4' energy: -44.795 flat angles C4'-P-C4' energy: -44.124 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -59.914 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: 7, replica: 4 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -637.277258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.277258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.607567 (E_RNA) where: Base-Base interactions energy: -425.563 where: short stacking energy: -182.898 Base-Backbone interact. energy: -0.201 local terms energy: -213.843600 where: bonds (distance) C4'-P energy: -42.976 bonds (distance) P-C4' energy: -35.220 flat angles C4'-P-C4' energy: -41.800 flat angles P-C4'-P energy: -37.987 tors. eta vs tors. theta energy: -55.861 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: 8, replica: 10 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -617.009107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.009107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.101931 (E_RNA) where: Base-Base interactions energy: -410.990 where: short stacking energy: -179.013 Base-Backbone interact. energy: -0.551 local terms energy: -206.560466 where: bonds (distance) C4'-P energy: -29.582 bonds (distance) P-C4' energy: -43.866 flat angles C4'-P-C4' energy: -51.994 flat angles P-C4'-P energy: -29.006 tors. eta vs tors. theta energy: -52.113 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -589.572181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.572181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.514205 (E_RNA) where: Base-Base interactions energy: -406.910 where: short stacking energy: -171.251 Base-Backbone interact. energy: -1.786 local terms energy: -182.817932 where: bonds (distance) C4'-P energy: -35.828 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -52.925 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -44.805 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: 10, replica: 2 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -598.306400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.306400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.891695 (E_RNA) where: Base-Base interactions energy: -394.242 where: short stacking energy: -164.700 Base-Backbone interact. energy: -0.999 local terms energy: -203.649856 where: bonds (distance) C4'-P energy: -41.249 bonds (distance) P-C4' energy: -40.715 flat angles C4'-P-C4' energy: -50.232 flat angles P-C4'-P energy: -27.736 tors. eta vs tors. theta energy: -43.718 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: 1, replica: 7 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -820.015292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.015292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.141532 (E_RNA) where: Base-Base interactions energy: -578.966 where: short stacking energy: -243.806 Base-Backbone interact. energy: -0.578 local terms energy: -241.597408 where: bonds (distance) C4'-P energy: -49.515 bonds (distance) P-C4' energy: -42.595 flat angles C4'-P-C4' energy: -48.766 flat angles P-C4'-P energy: -27.556 tors. eta vs tors. theta energy: -73.166 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: 2, replica: 3 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -813.443925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.443925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.406876 (E_RNA) where: Base-Base interactions energy: -554.336 where: short stacking energy: -228.430 Base-Backbone interact. energy: -0.877 local terms energy: -260.193915 where: bonds (distance) C4'-P energy: -52.867 bonds (distance) P-C4' energy: -48.965 flat angles C4'-P-C4' energy: -49.996 flat angles P-C4'-P energy: -35.718 tors. eta vs tors. theta energy: -72.649 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: 3, replica: 8 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -769.460844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.460844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.173506 (E_RNA) where: Base-Base interactions energy: -530.386 where: short stacking energy: -236.344 Base-Backbone interact. energy: -0.093 local terms energy: -239.694089 where: bonds (distance) C4'-P energy: -38.196 bonds (distance) P-C4' energy: -45.663 flat angles C4'-P-C4' energy: -48.162 flat angles P-C4'-P energy: -31.867 tors. eta vs tors. theta energy: -75.806 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: 4, replica: 9 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -725.784264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.784264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.622521 (E_RNA) where: Base-Base interactions energy: -491.780 where: short stacking energy: -209.701 Base-Backbone interact. energy: -0.579 local terms energy: -235.263106 where: bonds (distance) C4'-P energy: -41.023 bonds (distance) P-C4' energy: -48.797 flat angles C4'-P-C4' energy: -51.624 flat angles P-C4'-P energy: -30.693 tors. eta vs tors. theta energy: -63.126 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: 5, replica: 1 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -663.545978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.545978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.344141 (E_RNA) where: Base-Base interactions energy: -438.435 where: short stacking energy: -200.258 Base-Backbone interact. energy: -0.280 local terms energy: -227.629123 where: bonds (distance) C4'-P energy: -49.775 bonds (distance) P-C4' energy: -41.039 flat angles C4'-P-C4' energy: -54.276 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -60.679 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: 6, replica: 6 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -617.422762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.422762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.665902 (E_RNA) where: Base-Base interactions energy: -419.424 where: short stacking energy: -185.299 Base-Backbone interact. energy: 0.974 local terms energy: -200.215489 where: bonds (distance) C4'-P energy: -32.953 bonds (distance) P-C4' energy: -36.648 flat angles C4'-P-C4' energy: -43.053 flat angles P-C4'-P energy: -34.943 tors. eta vs tors. theta energy: -52.618 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: 10 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -625.634567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.634567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.546623 (E_RNA) where: Base-Base interactions energy: -426.361 where: short stacking energy: -186.737 Base-Backbone interact. energy: -1.236 local terms energy: -198.949882 where: bonds (distance) C4'-P energy: -41.112 bonds (distance) P-C4' energy: -39.721 flat angles C4'-P-C4' energy: -37.786 flat angles P-C4'-P energy: -28.053 tors. eta vs tors. theta energy: -52.278 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: 8, replica: 4 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -601.443456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.443456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.036637 (E_RNA) where: Base-Base interactions energy: -408.843 where: short stacking energy: -184.759 Base-Backbone interact. energy: -1.384 local terms energy: -192.809787 where: bonds (distance) C4'-P energy: -36.842 bonds (distance) P-C4' energy: -43.025 flat angles C4'-P-C4' energy: -35.693 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -57.662 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: 9, replica: 2 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -598.451234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.451234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.139790 (E_RNA) where: Base-Base interactions energy: -405.289 where: short stacking energy: -176.298 Base-Backbone interact. energy: 0.031 local terms energy: -193.882561 where: bonds (distance) C4'-P energy: -36.564 bonds (distance) P-C4' energy: -31.533 flat angles C4'-P-C4' energy: -48.873 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -52.002 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: 10, replica: 5 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -556.096387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.096387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.429881 (E_RNA) where: Base-Base interactions energy: -367.489 where: short stacking energy: -160.454 Base-Backbone interact. energy: -0.337 local terms energy: -189.603621 where: bonds (distance) C4'-P energy: -38.370 bonds (distance) P-C4' energy: -43.045 flat angles C4'-P-C4' energy: -33.594 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -50.650 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: 1, replica: 7 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -813.954848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.954848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.612101 (E_RNA) where: Base-Base interactions energy: -551.894 where: short stacking energy: -229.186 Base-Backbone interact. energy: -0.359 local terms energy: -262.359886 where: bonds (distance) C4'-P energy: -50.757 bonds (distance) P-C4' energy: -52.109 flat angles C4'-P-C4' energy: -56.984 flat angles P-C4'-P energy: -33.830 tors. eta vs tors. theta energy: -68.680 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: 3 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -801.796297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.796297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.248050 (E_RNA) where: Base-Base interactions energy: -562.696 where: short stacking energy: -232.088 Base-Backbone interact. energy: -1.370 local terms energy: -239.182555 where: bonds (distance) C4'-P energy: -42.453 bonds (distance) P-C4' energy: -37.880 flat angles C4'-P-C4' energy: -56.468 flat angles P-C4'-P energy: -30.241 tors. eta vs tors. theta energy: -72.140 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: 3, replica: 8 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -783.342932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.342932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.226125 (E_RNA) where: Base-Base interactions energy: -546.665 where: short stacking energy: -230.759 Base-Backbone interact. energy: 0.315 local terms energy: -238.876590 where: bonds (distance) C4'-P energy: -45.091 bonds (distance) P-C4' energy: -40.939 flat angles C4'-P-C4' energy: -45.773 flat angles P-C4'-P energy: -37.094 tors. eta vs tors. theta energy: -69.979 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: 4, replica: 9 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -727.367384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.367384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.975400 (E_RNA) where: Base-Base interactions energy: -499.507 where: short stacking energy: -204.788 Base-Backbone interact. energy: -1.022 local terms energy: -227.446192 where: bonds (distance) C4'-P energy: -42.021 bonds (distance) P-C4' energy: -37.348 flat angles C4'-P-C4' energy: -55.671 flat angles P-C4'-P energy: -32.526 tors. eta vs tors. theta energy: -59.880 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: 5, replica: 1 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -655.257912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.257912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.152746 (E_RNA) where: Base-Base interactions energy: -429.893 where: short stacking energy: -196.791 Base-Backbone interact. energy: -1.122 local terms energy: -226.138078 where: bonds (distance) C4'-P energy: -46.289 bonds (distance) P-C4' energy: -39.010 flat angles C4'-P-C4' energy: -49.843 flat angles P-C4'-P energy: -30.831 tors. eta vs tors. theta energy: -60.165 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: 6, replica: 10 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -638.145535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.145535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.183028 (E_RNA) where: Base-Base interactions energy: -429.360 where: short stacking energy: -187.646 Base-Backbone interact. energy: -0.353 local terms energy: -209.470794 where: bonds (distance) C4'-P energy: -45.037 bonds (distance) P-C4' energy: -36.901 flat angles C4'-P-C4' energy: -47.549 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -54.243 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: 7, replica: 6 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -643.858387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.858387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.505030 (E_RNA) where: Base-Base interactions energy: -424.828 where: short stacking energy: -170.824 Base-Backbone interact. energy: -0.556 local terms energy: -219.120882 where: bonds (distance) C4'-P energy: -38.529 bonds (distance) P-C4' energy: -43.438 flat angles C4'-P-C4' energy: -50.517 flat angles P-C4'-P energy: -31.582 tors. eta vs tors. theta energy: -55.054 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: 8, replica: 2 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -604.008723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.008723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.762030 (E_RNA) where: Base-Base interactions energy: -428.313 where: short stacking energy: -188.584 Base-Backbone interact. energy: -0.319 local terms energy: -177.129653 where: bonds (distance) C4'-P energy: -40.476 bonds (distance) P-C4' energy: -35.181 flat angles C4'-P-C4' energy: -42.359 flat angles P-C4'-P energy: -16.708 tors. eta vs tors. theta energy: -42.406 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: 9, replica: 4 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -604.703136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.703136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.345192 (E_RNA) where: Base-Base interactions energy: -417.353 where: short stacking energy: -170.607 Base-Backbone interact. energy: 1.091 local terms energy: -189.082348 where: bonds (distance) C4'-P energy: -32.225 bonds (distance) P-C4' energy: -35.103 flat angles C4'-P-C4' energy: -36.550 flat angles P-C4'-P energy: -28.852 tors. eta vs tors. theta energy: -56.352 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: 10, replica: 5 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -586.273913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.273913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.319902 (E_RNA) where: Base-Base interactions energy: -401.850 where: short stacking energy: -168.596 Base-Backbone interact. energy: -1.033 local terms energy: -186.437159 where: bonds (distance) C4'-P energy: -37.135 bonds (distance) P-C4' energy: -34.779 flat angles C4'-P-C4' energy: -43.343 flat angles P-C4'-P energy: -25.837 tors. eta vs tors. theta energy: -45.344 Dist. restrs. and SS energy: 3.046 (S_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: 292 Temperature: 0.900000 Total energy: -814.387121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.387121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.795947 (E_RNA) where: Base-Base interactions energy: -562.809 where: short stacking energy: -227.788 Base-Backbone interact. energy: -0.056 local terms energy: -251.931614 where: bonds (distance) C4'-P energy: -42.560 bonds (distance) P-C4' energy: -49.806 flat angles C4'-P-C4' energy: -51.245 flat angles P-C4'-P energy: -36.884 tors. eta vs tors. theta energy: -71.436 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -789.903118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.903118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.178252 (E_RNA) where: Base-Base interactions energy: -551.049 where: short stacking energy: -223.964 Base-Backbone interact. energy: -0.267 local terms energy: -239.862423 where: bonds (distance) C4'-P energy: -41.580 bonds (distance) P-C4' energy: -38.297 flat angles C4'-P-C4' energy: -54.286 flat angles P-C4'-P energy: -28.903 tors. eta vs tors. theta energy: -76.796 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -777.861674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.861674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.442048 (E_RNA) where: Base-Base interactions energy: -532.163 where: short stacking energy: -231.224 Base-Backbone interact. energy: 0.112 local terms energy: -247.391129 where: bonds (distance) C4'-P energy: -49.212 bonds (distance) P-C4' energy: -44.574 flat angles C4'-P-C4' energy: -51.280 flat angles P-C4'-P energy: -31.875 tors. eta vs tors. theta energy: -70.450 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: 9 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -711.242356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.242356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.121015 (E_RNA) where: Base-Base interactions energy: -469.693 where: short stacking energy: -200.393 Base-Backbone interact. energy: 0.735 local terms energy: -244.162790 where: bonds (distance) C4'-P energy: -47.061 bonds (distance) P-C4' energy: -46.298 flat angles C4'-P-C4' energy: -52.210 flat angles P-C4'-P energy: -27.959 tors. eta vs tors. theta energy: -70.635 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: 10 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -674.763581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.763581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.812893 (E_RNA) where: Base-Base interactions energy: -438.248 where: short stacking energy: -211.144 Base-Backbone interact. energy: -0.355 local terms energy: -237.210254 where: bonds (distance) C4'-P energy: -41.648 bonds (distance) P-C4' energy: -46.693 flat angles C4'-P-C4' energy: -55.953 flat angles P-C4'-P energy: -30.641 tors. eta vs tors. theta energy: -62.275 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: 1 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -640.876941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.876941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.558755 (E_RNA) where: Base-Base interactions energy: -427.907 where: short stacking energy: -181.730 Base-Backbone interact. energy: -0.724 local terms energy: -212.927191 where: bonds (distance) C4'-P energy: -35.554 bonds (distance) P-C4' energy: -38.883 flat angles C4'-P-C4' energy: -46.503 flat angles P-C4'-P energy: -33.713 tors. eta vs tors. theta energy: -58.275 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -639.830026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.830026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.767220 (E_RNA) where: Base-Base interactions energy: -432.693 where: short stacking energy: -192.792 Base-Backbone interact. energy: 0.606 local terms energy: -209.680585 where: bonds (distance) C4'-P energy: -34.262 bonds (distance) P-C4' energy: -39.093 flat angles C4'-P-C4' energy: -48.992 flat angles P-C4'-P energy: -30.195 tors. eta vs tors. theta energy: -57.137 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: 8, replica: 2 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -599.283390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.283390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.414730 (E_RNA) where: Base-Base interactions energy: -400.371 where: short stacking energy: -154.679 Base-Backbone interact. energy: -0.624 local terms energy: -199.419817 where: bonds (distance) C4'-P energy: -42.093 bonds (distance) P-C4' energy: -45.384 flat angles C4'-P-C4' energy: -37.747 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -50.966 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: 9, replica: 4 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -614.678260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.678260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.464942 (E_RNA) where: Base-Base interactions energy: -430.741 where: short stacking energy: -178.286 Base-Backbone interact. energy: 2.252 local terms energy: -186.975518 where: bonds (distance) C4'-P energy: -41.802 bonds (distance) P-C4' energy: -30.843 flat angles C4'-P-C4' energy: -41.495 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -50.810 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -568.156895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.156895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.016887 (E_RNA) where: Base-Base interactions energy: -379.263 where: short stacking energy: -166.567 Base-Backbone interact. energy: -1.489 local terms energy: -192.265085 where: bonds (distance) C4'-P energy: -40.397 bonds (distance) P-C4' energy: -37.853 flat angles C4'-P-C4' energy: -47.454 flat angles P-C4'-P energy: -26.100 tors. eta vs tors. theta energy: -40.462 Dist. restrs. and SS energy: 4.860 (S_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: 293 Temperature: 0.900000 Total energy: -828.228888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.228888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.163284 (E_RNA) where: Base-Base interactions energy: -577.449 where: short stacking energy: -236.408 Base-Backbone interact. energy: -0.725 local terms energy: -251.989158 where: bonds (distance) C4'-P energy: -41.342 bonds (distance) P-C4' energy: -53.591 flat angles C4'-P-C4' energy: -44.229 flat angles P-C4'-P energy: -36.864 tors. eta vs tors. theta energy: -75.964 Dist. restrs. and SS energy: 1.934 (S_DIST_RNA) chem. 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: -798.075565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.075565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.586509 (E_RNA) where: Base-Base interactions energy: -553.569 where: short stacking energy: -234.234 Base-Backbone interact. energy: -1.435 local terms energy: -244.582017 where: bonds (distance) C4'-P energy: -48.322 bonds (distance) P-C4' energy: -43.537 flat angles C4'-P-C4' energy: -51.045 flat angles P-C4'-P energy: -32.452 tors. eta vs tors. theta energy: -69.225 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -774.247886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.247886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.387778 (E_RNA) where: Base-Base interactions energy: -534.310 where: short stacking energy: -224.723 Base-Backbone interact. energy: -0.808 local terms energy: -240.269475 where: bonds (distance) C4'-P energy: -41.538 bonds (distance) P-C4' energy: -49.396 flat angles C4'-P-C4' energy: -50.028 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -73.873 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: 4, replica: 10 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -676.971688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.971688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.024593 (E_RNA) where: Base-Base interactions energy: -439.138 where: short stacking energy: -191.625 Base-Backbone interact. energy: -2.171 local terms energy: -237.716400 where: bonds (distance) C4'-P energy: -40.571 bonds (distance) P-C4' energy: -52.936 flat angles C4'-P-C4' energy: -55.374 flat angles P-C4'-P energy: -31.291 tors. eta vs tors. theta energy: -57.544 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: 5, replica: 9 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -663.436956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.436956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.297902 (E_RNA) where: Base-Base interactions energy: -428.182 where: short stacking energy: -191.123 Base-Backbone interact. energy: -1.045 local terms energy: -236.071350 where: bonds (distance) C4'-P energy: -43.815 bonds (distance) P-C4' energy: -55.445 flat angles C4'-P-C4' energy: -48.982 flat angles P-C4'-P energy: -30.298 tors. eta vs tors. theta energy: -57.531 Dist. restrs. and SS energy: 1.861 (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: 1 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -662.781874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.781874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.690893 (E_RNA) where: Base-Base interactions energy: -428.390 where: short stacking energy: -202.015 Base-Backbone interact. energy: -0.809 local terms energy: -234.491485 where: bonds (distance) C4'-P energy: -44.580 bonds (distance) P-C4' energy: -44.318 flat angles C4'-P-C4' energy: -52.192 flat angles P-C4'-P energy: -34.025 tors. eta vs tors. theta energy: -59.376 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: 7, replica: 6 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -628.304179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.304179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.352521 (E_RNA) where: Base-Base interactions energy: -434.946 where: short stacking energy: -188.616 Base-Backbone interact. energy: -0.607 local terms energy: -194.799630 where: bonds (distance) C4'-P energy: -37.009 bonds (distance) P-C4' energy: -40.105 flat angles C4'-P-C4' energy: -43.765 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -51.698 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: 8, replica: 2 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -611.714289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.714289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.373939 (E_RNA) where: Base-Base interactions energy: -391.527 where: short stacking energy: -153.744 Base-Backbone interact. energy: 0.603 local terms energy: -221.449884 where: bonds (distance) C4'-P energy: -40.817 bonds (distance) P-C4' energy: -45.066 flat angles C4'-P-C4' energy: -55.529 flat angles P-C4'-P energy: -32.246 tors. eta vs tors. theta energy: -47.792 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: 9, replica: 4 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -594.830818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.830818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.754140 (E_RNA) where: Base-Base interactions energy: -387.562 where: short stacking energy: -156.048 Base-Backbone interact. energy: -0.680 local terms energy: -208.511950 where: bonds (distance) C4'-P energy: -37.167 bonds (distance) P-C4' energy: -51.274 flat angles C4'-P-C4' energy: -45.221 flat angles P-C4'-P energy: -29.057 tors. eta vs tors. theta energy: -45.794 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: 10, replica: 5 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -569.347241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.347241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.521808 (E_RNA) where: Base-Base interactions energy: -381.866 where: short stacking energy: -163.015 Base-Backbone interact. energy: 2.319 local terms energy: -191.974931 where: bonds (distance) C4'-P energy: -38.918 bonds (distance) P-C4' energy: -40.150 flat angles C4'-P-C4' energy: -39.492 flat angles P-C4'-P energy: -28.357 tors. eta vs tors. theta energy: -45.058 Dist. restrs. and SS energy: 2.175 (S_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: 294 Temperature: 0.900000 Total energy: -825.197974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.197974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.176814 (E_RNA) where: Base-Base interactions energy: -569.088 where: short stacking energy: -230.933 Base-Backbone interact. energy: -0.488 local terms energy: -256.601142 where: bonds (distance) C4'-P energy: -49.151 bonds (distance) P-C4' energy: -45.756 flat angles C4'-P-C4' energy: -54.878 flat angles P-C4'-P energy: -38.036 tors. eta vs tors. theta energy: -68.780 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: 3 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -799.504266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.504266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.932459 (E_RNA) where: Base-Base interactions energy: -559.321 where: short stacking energy: -241.522 Base-Backbone interact. energy: -0.628 local terms energy: -240.983128 where: bonds (distance) C4'-P energy: -42.102 bonds (distance) P-C4' energy: -45.220 flat angles C4'-P-C4' energy: -49.353 flat angles P-C4'-P energy: -32.333 tors. eta vs tors. theta energy: -71.975 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: 3, replica: 8 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -781.938646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.938646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.519511 (E_RNA) where: Base-Base interactions energy: -533.426 where: short stacking energy: -226.894 Base-Backbone interact. energy: -0.852 local terms energy: -250.240824 where: bonds (distance) C4'-P energy: -45.311 bonds (distance) P-C4' energy: -44.807 flat angles C4'-P-C4' energy: -55.350 flat angles P-C4'-P energy: -32.480 tors. eta vs tors. theta energy: -72.293 Dist. restrs. and SS energy: 2.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -692.280830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.280830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.238999 (E_RNA) where: Base-Base interactions energy: -456.149 where: short stacking energy: -207.621 Base-Backbone interact. energy: -2.175 local terms energy: -236.915028 where: bonds (distance) C4'-P energy: -51.337 bonds (distance) P-C4' energy: -36.088 flat angles C4'-P-C4' energy: -48.692 flat angles P-C4'-P energy: -32.203 tors. eta vs tors. theta energy: -68.595 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: 5, replica: 9 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -670.679924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.679924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.889274 (E_RNA) where: Base-Base interactions energy: -432.930 where: short stacking energy: -190.973 Base-Backbone interact. energy: -0.228 local terms energy: -238.731215 where: bonds (distance) C4'-P energy: -55.586 bonds (distance) P-C4' energy: -47.984 flat angles C4'-P-C4' energy: -51.921 flat angles P-C4'-P energy: -35.742 tors. eta vs tors. theta energy: -47.497 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: 6, replica: 1 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -633.058397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.058397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.779985 (E_RNA) where: Base-Base interactions energy: -407.987 where: short stacking energy: -176.854 Base-Backbone interact. energy: -0.576 local terms energy: -225.217369 where: bonds (distance) C4'-P energy: -42.373 bonds (distance) P-C4' energy: -42.644 flat angles C4'-P-C4' energy: -53.107 flat angles P-C4'-P energy: -38.182 tors. eta vs tors. theta energy: -48.912 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: 2 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -649.926036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.926036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.189047 (E_RNA) where: Base-Base interactions energy: -434.984 where: short stacking energy: -186.922 Base-Backbone interact. energy: -0.518 local terms energy: -215.687670 where: bonds (distance) C4'-P energy: -46.219 bonds (distance) P-C4' energy: -33.143 flat angles C4'-P-C4' energy: -51.392 flat angles P-C4'-P energy: -32.689 tors. eta vs tors. theta energy: -52.245 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -612.874014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.874014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.655508 (E_RNA) where: Base-Base interactions energy: -405.226 where: short stacking energy: -170.466 Base-Backbone interact. energy: -1.706 local terms energy: -207.723469 where: bonds (distance) C4'-P energy: -33.319 bonds (distance) P-C4' energy: -43.840 flat angles C4'-P-C4' energy: -47.056 flat angles P-C4'-P energy: -35.747 tors. eta vs tors. theta energy: -47.762 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: 9, replica: 5 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -603.035370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.035370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.899731 (E_RNA) where: Base-Base interactions energy: -389.205 where: short stacking energy: -179.433 Base-Backbone interact. energy: 0.006 local terms energy: -215.701131 where: bonds (distance) C4'-P energy: -36.738 bonds (distance) P-C4' energy: -34.007 flat angles C4'-P-C4' energy: -52.439 flat angles P-C4'-P energy: -31.548 tors. eta vs tors. theta energy: -60.969 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: 10, replica: 4 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -602.330420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.330420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.546441 (E_RNA) where: Base-Base interactions energy: -401.223 where: short stacking energy: -161.201 Base-Backbone interact. energy: 0.566 local terms energy: -203.889157 where: bonds (distance) C4'-P energy: -45.862 bonds (distance) P-C4' energy: -43.084 flat angles C4'-P-C4' energy: -41.390 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -49.758 Dist. restrs. and SS energy: 2.216 (S_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: 295 Temperature: 0.900000 Total energy: -803.256970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.256970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.580754 (E_RNA) where: Base-Base interactions energy: -542.405 where: short stacking energy: -242.637 Base-Backbone interact. energy: -0.887 local terms energy: -261.288695 where: bonds (distance) C4'-P energy: -45.028 bonds (distance) P-C4' energy: -45.339 flat angles C4'-P-C4' energy: -59.989 flat angles P-C4'-P energy: -40.527 tors. eta vs tors. theta energy: -70.405 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: 8 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -807.541210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.541210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.860871 (E_RNA) where: Base-Base interactions energy: -556.117 where: short stacking energy: -238.601 Base-Backbone interact. energy: -0.394 local terms energy: -252.349938 where: bonds (distance) C4'-P energy: -43.510 bonds (distance) P-C4' energy: -40.858 flat angles C4'-P-C4' energy: -55.696 flat angles P-C4'-P energy: -37.596 tors. eta vs tors. theta energy: -74.690 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -788.071928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.071928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.843380 (E_RNA) where: Base-Base interactions energy: -541.212 where: short stacking energy: -233.029 Base-Backbone interact. energy: -1.358 local terms energy: -246.273092 where: bonds (distance) C4'-P energy: -47.759 bonds (distance) P-C4' energy: -45.020 flat angles C4'-P-C4' energy: -48.890 flat angles P-C4'-P energy: -32.776 tors. eta vs tors. theta energy: -71.829 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: 4, replica: 10 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -692.913084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.913084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.096501 (E_RNA) where: Base-Base interactions energy: -457.033 where: short stacking energy: -214.146 Base-Backbone interact. energy: -0.639 local terms energy: -236.425088 where: bonds (distance) C4'-P energy: -43.160 bonds (distance) P-C4' energy: -39.079 flat angles C4'-P-C4' energy: -54.637 flat angles P-C4'-P energy: -35.229 tors. eta vs tors. theta energy: -64.321 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -649.954920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.954920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.307478 (E_RNA) where: Base-Base interactions energy: -431.094 where: short stacking energy: -182.240 Base-Backbone interact. energy: -0.448 local terms energy: -219.764979 where: bonds (distance) C4'-P energy: -37.112 bonds (distance) P-C4' energy: -52.038 flat angles C4'-P-C4' energy: -44.651 flat angles P-C4'-P energy: -29.949 tors. eta vs tors. theta energy: -56.015 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: 6, replica: 2 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -630.330053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.330053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.352405 (E_RNA) where: Base-Base interactions energy: -403.846 where: short stacking energy: -183.619 Base-Backbone interact. energy: -1.312 local terms energy: -226.194133 where: bonds (distance) C4'-P energy: -46.964 bonds (distance) P-C4' energy: -45.768 flat angles C4'-P-C4' energy: -42.827 flat angles P-C4'-P energy: -37.055 tors. eta vs tors. theta energy: -53.580 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: 1 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -641.628713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.628713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.902806 (E_RNA) where: Base-Base interactions energy: -419.231 where: short stacking energy: -183.450 Base-Backbone interact. energy: -1.185 local terms energy: -222.487277 where: bonds (distance) C4'-P energy: -38.453 bonds (distance) P-C4' energy: -46.145 flat angles C4'-P-C4' energy: -49.072 flat angles P-C4'-P energy: -36.595 tors. eta vs tors. theta energy: -52.222 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: 8, replica: 5 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -613.972628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.972628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.396158 (E_RNA) where: Base-Base interactions energy: -430.441 where: short stacking energy: -185.261 Base-Backbone interact. energy: 0.616 local terms energy: -185.570930 where: bonds (distance) C4'-P energy: -38.326 bonds (distance) P-C4' energy: -35.559 flat angles C4'-P-C4' energy: -35.673 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -53.179 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: 9, replica: 6 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -571.626530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.626530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.960448 (E_RNA) where: Base-Base interactions energy: -374.676 where: short stacking energy: -143.986 Base-Backbone interact. energy: -0.887 local terms energy: -197.396775 where: bonds (distance) C4'-P energy: -39.612 bonds (distance) P-C4' energy: -40.656 flat angles C4'-P-C4' energy: -42.351 flat angles P-C4'-P energy: -25.779 tors. eta vs tors. theta energy: -48.999 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: 4 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -577.311419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.311419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.706683 (E_RNA) where: Base-Base interactions energy: -367.390 where: short stacking energy: -152.577 Base-Backbone interact. energy: -0.892 local terms energy: -209.424107 where: bonds (distance) C4'-P energy: -40.205 bonds (distance) P-C4' energy: -49.431 flat angles C4'-P-C4' energy: -43.193 flat angles P-C4'-P energy: -34.286 tors. eta vs tors. theta energy: -42.310 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: 1, replica: 7 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -814.744476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.744476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.970308 (E_RNA) where: Base-Base interactions energy: -557.804 where: short stacking energy: -231.572 Base-Backbone interact. energy: -0.527 local terms energy: -257.638939 where: bonds (distance) C4'-P energy: -45.627 bonds (distance) P-C4' energy: -49.014 flat angles C4'-P-C4' energy: -53.695 flat angles P-C4'-P energy: -37.758 tors. eta vs tors. theta energy: -71.544 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: 8 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -784.122439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.122439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.881685 (E_RNA) where: Base-Base interactions energy: -546.978 where: short stacking energy: -232.741 Base-Backbone interact. energy: -0.138 local terms energy: -238.766127 where: bonds (distance) C4'-P energy: -45.837 bonds (distance) P-C4' energy: -43.423 flat angles C4'-P-C4' energy: -49.257 flat angles P-C4'-P energy: -29.887 tors. eta vs tors. theta energy: -70.363 Dist. restrs. and SS energy: 1.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -784.347282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.347282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.668351 (E_RNA) where: Base-Base interactions energy: -535.222 where: short stacking energy: -247.203 Base-Backbone interact. energy: -0.821 local terms energy: -250.624885 where: bonds (distance) C4'-P energy: -44.751 bonds (distance) P-C4' energy: -41.768 flat angles C4'-P-C4' energy: -54.276 flat angles P-C4'-P energy: -34.541 tors. eta vs tors. theta energy: -75.289 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: 4, replica: 10 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -690.573766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.573766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.134614 (E_RNA) where: Base-Base interactions energy: -458.714 where: short stacking energy: -202.372 Base-Backbone interact. energy: -0.468 local terms energy: -232.952563 where: bonds (distance) C4'-P energy: -42.498 bonds (distance) P-C4' energy: -43.543 flat angles C4'-P-C4' energy: -53.599 flat angles P-C4'-P energy: -36.296 tors. eta vs tors. theta energy: -57.016 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: 5, replica: 2 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -650.757791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.757791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.187901 (E_RNA) where: Base-Base interactions energy: -438.027 where: short stacking energy: -183.727 Base-Backbone interact. energy: -1.143 local terms energy: -212.018093 where: bonds (distance) C4'-P energy: -41.773 bonds (distance) P-C4' energy: -44.720 flat angles C4'-P-C4' energy: -41.852 flat angles P-C4'-P energy: -32.472 tors. eta vs tors. theta energy: -51.202 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: 6, replica: 9 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -650.686101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.686101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.028410 (E_RNA) where: Base-Base interactions energy: -429.159 where: short stacking energy: -186.409 Base-Backbone interact. energy: -0.733 local terms energy: -221.137354 where: bonds (distance) C4'-P energy: -37.970 bonds (distance) P-C4' energy: -42.724 flat angles C4'-P-C4' energy: -46.607 flat angles P-C4'-P energy: -36.794 tors. eta vs tors. theta energy: -57.042 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -625.748007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.748007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.704156 (E_RNA) where: Base-Base interactions energy: -417.600 where: short stacking energy: -179.667 Base-Backbone interact. energy: 1.381 local terms energy: -211.485378 where: bonds (distance) C4'-P energy: -38.921 bonds (distance) P-C4' energy: -47.954 flat angles C4'-P-C4' energy: -38.435 flat angles P-C4'-P energy: -37.672 tors. eta vs tors. theta energy: -48.504 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: 8, replica: 5 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -599.973003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.973003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.475552 (E_RNA) where: Base-Base interactions energy: -393.303 where: short stacking energy: -172.479 Base-Backbone interact. energy: -0.292 local terms energy: -209.880660 where: bonds (distance) C4'-P energy: -41.880 bonds (distance) P-C4' energy: -38.290 flat angles C4'-P-C4' energy: -45.076 flat angles P-C4'-P energy: -31.312 tors. eta vs tors. theta energy: -53.323 Dist. restrs. and SS energy: 3.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -587.627989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.627989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.307475 (E_RNA) where: Base-Base interactions energy: -394.113 where: short stacking energy: -157.027 Base-Backbone interact. energy: -0.549 local terms energy: -195.645833 where: bonds (distance) C4'-P energy: -41.408 bonds (distance) P-C4' energy: -38.912 flat angles C4'-P-C4' energy: -34.345 flat angles P-C4'-P energy: -29.703 tors. eta vs tors. theta energy: -51.278 Dist. restrs. and SS energy: 2.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -545.043018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.043018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.519514 (E_RNA) where: Base-Base interactions energy: -366.248 where: short stacking energy: -141.714 Base-Backbone interact. energy: -1.604 local terms energy: -178.667697 where: bonds (distance) C4'-P energy: -33.595 bonds (distance) P-C4' energy: -30.054 flat angles C4'-P-C4' energy: -44.145 flat angles P-C4'-P energy: -33.254 tors. eta vs tors. theta energy: -37.620 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: 1, replica: 7 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -826.840900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.840900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.005897 (E_RNA) where: Base-Base interactions energy: -570.076 where: short stacking energy: -231.224 Base-Backbone interact. energy: -2.199 local terms energy: -255.731453 where: bonds (distance) C4'-P energy: -53.059 bonds (distance) P-C4' energy: -42.791 flat angles C4'-P-C4' energy: -54.281 flat angles P-C4'-P energy: -31.117 tors. eta vs tors. theta energy: -74.484 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: 2, replica: 8 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -806.215030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.215030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.701408 (E_RNA) where: Base-Base interactions energy: -551.354 where: short stacking energy: -233.746 Base-Backbone interact. energy: -0.702 local terms energy: -256.645113 where: bonds (distance) C4'-P energy: -49.247 bonds (distance) P-C4' energy: -43.348 flat angles C4'-P-C4' energy: -52.288 flat angles P-C4'-P energy: -32.216 tors. eta vs tors. theta energy: -79.547 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: 3, replica: 3 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -784.956625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.956625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.049242 (E_RNA) where: Base-Base interactions energy: -543.218 where: short stacking energy: -231.649 Base-Backbone interact. energy: 0.100 local terms energy: -243.930836 where: bonds (distance) C4'-P energy: -42.734 bonds (distance) P-C4' energy: -38.311 flat angles C4'-P-C4' energy: -55.362 flat angles P-C4'-P energy: -33.740 tors. eta vs tors. theta energy: -73.785 Dist. restrs. and SS energy: 2.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -693.588222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.588222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.012002 (E_RNA) where: Base-Base interactions energy: -465.320 where: short stacking energy: -202.934 Base-Backbone interact. energy: -0.494 local terms energy: -228.197766 where: bonds (distance) C4'-P energy: -44.145 bonds (distance) P-C4' energy: -42.031 flat angles C4'-P-C4' energy: -42.672 flat angles P-C4'-P energy: -34.488 tors. eta vs tors. theta energy: -64.862 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -644.996518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.996518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.078435 (E_RNA) where: Base-Base interactions energy: -431.690 where: short stacking energy: -195.592 Base-Backbone interact. energy: -0.472 local terms energy: -213.916247 where: bonds (distance) C4'-P energy: -42.254 bonds (distance) P-C4' energy: -44.709 flat angles C4'-P-C4' energy: -43.540 flat angles P-C4'-P energy: -28.126 tors. eta vs tors. theta energy: -55.288 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: 1 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -631.299155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.299155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.907798 (E_RNA) where: Base-Base interactions energy: -420.090 where: short stacking energy: -192.796 Base-Backbone interact. energy: -0.198 local terms energy: -212.619923 where: bonds (distance) C4'-P energy: -45.621 bonds (distance) P-C4' energy: -37.164 flat angles C4'-P-C4' energy: -50.286 flat angles P-C4'-P energy: -26.263 tors. eta vs tors. theta energy: -53.286 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: 7, replica: 9 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -629.628818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.628818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.048656 (E_RNA) where: Base-Base interactions energy: -428.380 where: short stacking energy: -180.037 Base-Backbone interact. energy: 0.369 local terms energy: -203.038167 where: bonds (distance) C4'-P energy: -46.608 bonds (distance) P-C4' energy: -32.535 flat angles C4'-P-C4' energy: -52.528 flat angles P-C4'-P energy: -24.968 tors. eta vs tors. theta energy: -46.399 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: 6 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -588.489571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.489571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.312869 (E_RNA) where: Base-Base interactions energy: -391.185 where: short stacking energy: -169.593 Base-Backbone interact. energy: 1.195 local terms energy: -199.322426 where: bonds (distance) C4'-P energy: -46.419 bonds (distance) P-C4' energy: -39.266 flat angles C4'-P-C4' energy: -39.456 flat angles P-C4'-P energy: -33.513 tors. eta vs tors. theta energy: -40.669 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: 9, replica: 5 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -589.012395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.012395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.114693 (E_RNA) where: Base-Base interactions energy: -398.660 where: short stacking energy: -167.659 Base-Backbone interact. energy: -0.323 local terms energy: -191.132077 where: bonds (distance) C4'-P energy: -31.481 bonds (distance) P-C4' energy: -35.992 flat angles C4'-P-C4' energy: -40.489 flat angles P-C4'-P energy: -29.362 tors. eta vs tors. theta energy: -53.809 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: 10, replica: 4 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -589.883009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.883009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.855659 (E_RNA) where: Base-Base interactions energy: -407.055 where: short stacking energy: -159.861 Base-Backbone interact. energy: -1.660 local terms energy: -182.140010 where: bonds (distance) C4'-P energy: -28.725 bonds (distance) P-C4' energy: -39.931 flat angles C4'-P-C4' energy: -38.388 flat angles P-C4'-P energy: -30.120 tors. eta vs tors. theta energy: -44.977 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -831.156678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.156678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.668571 (E_RNA) where: Base-Base interactions energy: -585.762 where: short stacking energy: -245.526 Base-Backbone interact. energy: -0.679 local terms energy: -245.228042 where: bonds (distance) C4'-P energy: -43.421 bonds (distance) P-C4' energy: -40.131 flat angles C4'-P-C4' energy: -55.894 flat angles P-C4'-P energy: -36.965 tors. eta vs tors. theta energy: -68.816 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: 2, replica: 8 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -818.858007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.858007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.722397 (E_RNA) where: Base-Base interactions energy: -560.598 where: short stacking energy: -237.476 Base-Backbone interact. energy: 0.053 local terms energy: -259.178092 where: bonds (distance) C4'-P energy: -40.865 bonds (distance) P-C4' energy: -42.899 flat angles C4'-P-C4' energy: -57.398 flat angles P-C4'-P energy: -37.752 tors. eta vs tors. theta energy: -80.264 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: 3, replica: 3 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -766.136567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.136567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.043549 (E_RNA) where: Base-Base interactions energy: -517.795 where: short stacking energy: -219.202 Base-Backbone interact. energy: -1.561 local terms energy: -248.687914 where: bonds (distance) C4'-P energy: -48.834 bonds (distance) P-C4' energy: -32.643 flat angles C4'-P-C4' energy: -54.710 flat angles P-C4'-P energy: -41.141 tors. eta vs tors. theta energy: -71.360 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: 4, replica: 10 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -687.499786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.499786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.041418 (E_RNA) where: Base-Base interactions energy: -452.484 where: short stacking energy: -197.189 Base-Backbone interact. energy: -0.826 local terms energy: -236.730803 where: bonds (distance) C4'-P energy: -39.697 bonds (distance) P-C4' energy: -49.977 flat angles C4'-P-C4' energy: -55.559 flat angles P-C4'-P energy: -31.765 tors. eta vs tors. theta energy: -59.733 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: 5, replica: 2 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -650.957976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.957976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.395378 (E_RNA) where: Base-Base interactions energy: -431.507 where: short stacking energy: -179.424 Base-Backbone interact. energy: -1.049 local terms energy: -218.838725 where: bonds (distance) C4'-P energy: -42.054 bonds (distance) P-C4' energy: -41.631 flat angles C4'-P-C4' energy: -47.651 flat angles P-C4'-P energy: -33.979 tors. eta vs tors. theta energy: -53.524 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: 1 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -641.354270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.354270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.567727 (E_RNA) where: Base-Base interactions energy: -435.651 where: short stacking energy: -188.031 Base-Backbone interact. energy: -0.249 local terms energy: -206.667280 where: bonds (distance) C4'-P energy: -39.104 bonds (distance) P-C4' energy: -37.456 flat angles C4'-P-C4' energy: -45.554 flat angles P-C4'-P energy: -35.090 tors. eta vs tors. theta energy: -49.464 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: 7, replica: 6 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -595.485583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.485583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.619697 (E_RNA) where: Base-Base interactions energy: -386.213 where: short stacking energy: -166.468 Base-Backbone interact. energy: 3.076 local terms energy: -213.482799 where: bonds (distance) C4'-P energy: -44.713 bonds (distance) P-C4' energy: -44.689 flat angles C4'-P-C4' energy: -43.289 flat angles P-C4'-P energy: -31.400 tors. eta vs tors. theta energy: -49.392 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: 8, replica: 9 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -612.735241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.735241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.284461 (E_RNA) where: Base-Base interactions energy: -415.848 where: short stacking energy: -173.456 Base-Backbone interact. energy: -0.413 local terms energy: -198.023181 where: bonds (distance) C4'-P energy: -29.641 bonds (distance) P-C4' energy: -38.770 flat angles C4'-P-C4' energy: -50.040 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -55.137 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: 9, replica: 4 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -566.087976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.087976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.995799 (E_RNA) where: Base-Base interactions energy: -381.450 where: short stacking energy: -162.966 Base-Backbone interact. energy: -1.165 local terms energy: -184.380283 where: bonds (distance) C4'-P energy: -39.532 bonds (distance) P-C4' energy: -33.281 flat angles C4'-P-C4' energy: -43.033 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -44.413 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: 10, replica: 5 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -586.909064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.909064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.346308 (E_RNA) where: Base-Base interactions energy: -399.628 where: short stacking energy: -158.543 Base-Backbone interact. energy: 0.333 local terms energy: -188.051781 where: bonds (distance) C4'-P energy: -27.160 bonds (distance) P-C4' energy: -40.101 flat angles C4'-P-C4' energy: -43.542 flat angles P-C4'-P energy: -31.409 tors. eta vs tors. theta energy: -45.839 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: 1, replica: 7 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -807.491058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.491058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.697332 (E_RNA) where: Base-Base interactions energy: -552.257 where: short stacking energy: -230.874 Base-Backbone interact. energy: -0.531 local terms energy: -255.909886 where: bonds (distance) C4'-P energy: -45.764 bonds (distance) P-C4' energy: -42.814 flat angles C4'-P-C4' energy: -52.374 flat angles P-C4'-P energy: -39.183 tors. eta vs tors. theta energy: -75.775 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -821.332273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.332273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.306622 (E_RNA) where: Base-Base interactions energy: -562.932 where: short stacking energy: -235.104 Base-Backbone interact. energy: -0.401 local terms energy: -258.974459 where: bonds (distance) C4'-P energy: -42.036 bonds (distance) P-C4' energy: -44.104 flat angles C4'-P-C4' energy: -53.810 flat angles P-C4'-P energy: -41.777 tors. eta vs tors. theta energy: -77.248 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: 3, replica: 3 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -767.342663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.342663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.284036 (E_RNA) where: Base-Base interactions energy: -522.740 where: short stacking energy: -216.471 Base-Backbone interact. energy: -1.185 local terms energy: -245.359319 where: bonds (distance) C4'-P energy: -47.442 bonds (distance) P-C4' energy: -51.138 flat angles C4'-P-C4' energy: -42.763 flat angles P-C4'-P energy: -31.931 tors. eta vs tors. theta energy: -72.084 Dist. restrs. and SS energy: 1.941 (S_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: 299 Temperature: 1.050000 Total energy: -689.993111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.993111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.872002 (E_RNA) where: Base-Base interactions energy: -456.770 where: short stacking energy: -200.882 Base-Backbone interact. energy: -0.832 local terms energy: -235.269467 where: bonds (distance) C4'-P energy: -47.427 bonds (distance) P-C4' energy: -46.966 flat angles C4'-P-C4' energy: -50.532 flat angles P-C4'-P energy: -32.980 tors. eta vs tors. theta energy: -57.364 Dist. restrs. and SS energy: 2.879 (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: 10 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -670.479709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.479709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.996776 (E_RNA) where: Base-Base interactions energy: -442.652 where: short stacking energy: -194.065 Base-Backbone interact. energy: -0.910 local terms energy: -227.434869 where: bonds (distance) C4'-P energy: -46.577 bonds (distance) P-C4' energy: -47.304 flat angles C4'-P-C4' energy: -46.737 flat angles P-C4'-P energy: -27.596 tors. eta vs tors. theta energy: -59.221 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: 1 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -649.222830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.222830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.652100 (E_RNA) where: Base-Base interactions energy: -460.876 where: short stacking energy: -179.452 Base-Backbone interact. energy: -0.674 local terms energy: -188.102065 where: bonds (distance) C4'-P energy: -33.621 bonds (distance) P-C4' energy: -41.069 flat angles C4'-P-C4' energy: -39.111 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -51.999 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -635.086882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.086882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.998553 (E_RNA) where: Base-Base interactions energy: -433.062 where: short stacking energy: -200.854 Base-Backbone interact. energy: -0.360 local terms energy: -202.576415 where: bonds (distance) C4'-P energy: -26.373 bonds (distance) P-C4' energy: -43.541 flat angles C4'-P-C4' energy: -39.939 flat angles P-C4'-P energy: -28.455 tors. eta vs tors. theta energy: -64.269 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: 8, replica: 9 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -633.600130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.600130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.763365 (E_RNA) where: Base-Base interactions energy: -458.756 where: short stacking energy: -182.130 Base-Backbone interact. energy: -1.144 local terms energy: -174.863120 where: bonds (distance) C4'-P energy: -29.967 bonds (distance) P-C4' energy: -31.569 flat angles C4'-P-C4' energy: -40.756 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -51.145 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -586.615907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.615907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.273403 (E_RNA) where: Base-Base interactions energy: -403.432 where: short stacking energy: -160.079 Base-Backbone interact. energy: -2.191 local terms energy: -181.649972 where: bonds (distance) C4'-P energy: -36.078 bonds (distance) P-C4' energy: -35.244 flat angles C4'-P-C4' energy: -43.974 flat angles P-C4'-P energy: -26.687 tors. eta vs tors. theta energy: -39.667 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -559.709696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.709696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.484540 (E_RNA) where: Base-Base interactions energy: -379.856 where: short stacking energy: -159.141 Base-Backbone interact. energy: -0.277 local terms energy: -181.351167 where: bonds (distance) C4'-P energy: -43.089 bonds (distance) P-C4' energy: -40.619 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -47.122 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -827.647204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.647204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.176988 (E_RNA) where: Base-Base interactions energy: -579.833 where: short stacking energy: -247.922 Base-Backbone interact. energy: 0.198 local terms energy: -250.541716 where: bonds (distance) C4'-P energy: -47.821 bonds (distance) P-C4' energy: -41.709 flat angles C4'-P-C4' energy: -52.329 flat angles P-C4'-P energy: -32.632 tors. eta vs tors. theta energy: -76.051 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: 2, replica: 7 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -806.360927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.360927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.771132 (E_RNA) where: Base-Base interactions energy: -568.023 where: short stacking energy: -231.059 Base-Backbone interact. energy: -0.720 local terms energy: -238.028167 where: bonds (distance) C4'-P energy: -46.742 bonds (distance) P-C4' energy: -43.785 flat angles C4'-P-C4' energy: -52.150 flat angles P-C4'-P energy: -27.712 tors. eta vs tors. theta energy: -67.640 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: 3, replica: 3 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -783.292469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.292469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.770447 (E_RNA) where: Base-Base interactions energy: -533.456 where: short stacking energy: -220.815 Base-Backbone interact. energy: -0.618 local terms energy: -250.696449 where: bonds (distance) C4'-P energy: -43.139 bonds (distance) P-C4' energy: -50.294 flat angles C4'-P-C4' energy: -53.738 flat angles P-C4'-P energy: -35.123 tors. eta vs tors. theta energy: -68.402 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: 4, replica: 2 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -686.523123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.523123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.024829 (E_RNA) where: Base-Base interactions energy: -451.544 where: short stacking energy: -203.339 Base-Backbone interact. energy: 0.005 local terms energy: -236.485125 where: bonds (distance) C4'-P energy: -34.339 bonds (distance) P-C4' energy: -50.148 flat angles C4'-P-C4' energy: -57.815 flat angles P-C4'-P energy: -33.768 tors. eta vs tors. theta energy: -60.415 Dist. restrs. and SS energy: 1.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -669.659949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.659949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.832202 (E_RNA) where: Base-Base interactions energy: -461.019 where: short stacking energy: -190.776 Base-Backbone interact. energy: 1.524 local terms energy: -211.336517 where: bonds (distance) C4'-P energy: -38.782 bonds (distance) P-C4' energy: -40.753 flat angles C4'-P-C4' energy: -43.077 flat angles P-C4'-P energy: -31.148 tors. eta vs tors. theta energy: -57.576 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: 6, replica: 10 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -661.898474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.898474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.751969 (E_RNA) where: Base-Base interactions energy: -445.290 where: short stacking energy: -196.441 Base-Backbone interact. energy: 1.145 local terms energy: -218.606921 where: bonds (distance) C4'-P energy: -34.914 bonds (distance) P-C4' energy: -45.441 flat angles C4'-P-C4' energy: -49.527 flat angles P-C4'-P energy: -34.610 tors. eta vs tors. theta energy: -54.114 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: 7, replica: 9 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -651.174675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.174675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.346270 (E_RNA) where: Base-Base interactions energy: -445.763 where: short stacking energy: -176.048 Base-Backbone interact. energy: -2.325 local terms energy: -204.258568 where: bonds (distance) C4'-P energy: -29.321 bonds (distance) P-C4' energy: -38.546 flat angles C4'-P-C4' energy: -46.381 flat angles P-C4'-P energy: -31.665 tors. eta vs tors. theta energy: -58.345 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: 8, replica: 6 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -601.045663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.045663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.262683 (E_RNA) where: Base-Base interactions energy: -421.257 where: short stacking energy: -187.340 Base-Backbone interact. energy: -0.308 local terms energy: -181.697728 where: bonds (distance) C4'-P energy: -29.993 bonds (distance) P-C4' energy: -40.671 flat angles C4'-P-C4' energy: -37.077 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -55.728 Dist. restrs. and SS energy: 2.217 (S_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: 300 Temperature: 1.300000 Total energy: -578.407341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.407341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.020003 (E_RNA) where: Base-Base interactions energy: -386.641 where: short stacking energy: -169.501 Base-Backbone interact. energy: -1.090 local terms energy: -192.288620 where: bonds (distance) C4'-P energy: -36.306 bonds (distance) P-C4' energy: -39.399 flat angles C4'-P-C4' energy: -47.667 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -45.525 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: 10, replica: 5 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -560.513575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.513575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.656983 (E_RNA) where: Base-Base interactions energy: -384.033 where: short stacking energy: -164.657 Base-Backbone interact. energy: -1.621 local terms energy: -176.002819 where: bonds (distance) C4'-P energy: -37.562 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -45.083 flat angles P-C4'-P energy: -25.889 tors. eta vs tors. theta energy: -44.556 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -823.481657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.481657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.577235 (E_RNA) where: Base-Base interactions energy: -557.816 where: short stacking energy: -242.993 Base-Backbone interact. energy: -0.629 local terms energy: -266.132289 where: bonds (distance) C4'-P energy: -47.039 bonds (distance) P-C4' energy: -53.995 flat angles C4'-P-C4' energy: -48.436 flat angles P-C4'-P energy: -37.762 tors. eta vs tors. theta energy: -78.900 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: 2, replica: 3 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -804.979957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.979957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.412512 (E_RNA) where: Base-Base interactions energy: -549.638 where: short stacking energy: -231.938 Base-Backbone interact. energy: -0.485 local terms energy: -256.289445 where: bonds (distance) C4'-P energy: -42.528 bonds (distance) P-C4' energy: -36.871 flat angles C4'-P-C4' energy: -58.076 flat angles P-C4'-P energy: -41.892 tors. eta vs tors. theta energy: -76.923 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: 3, replica: 7 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -785.351418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.351418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.141400 (E_RNA) where: Base-Base interactions energy: -528.487 where: short stacking energy: -225.826 Base-Backbone interact. energy: -0.337 local terms energy: -258.317025 where: bonds (distance) C4'-P energy: -41.599 bonds (distance) P-C4' energy: -44.901 flat angles C4'-P-C4' energy: -56.856 flat angles P-C4'-P energy: -35.614 tors. eta vs tors. theta energy: -79.347 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: 4, replica: 2 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -661.930658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.930658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.479907 (E_RNA) where: Base-Base interactions energy: -440.521 where: short stacking energy: -195.240 Base-Backbone interact. energy: -0.880 local terms energy: -221.078593 where: bonds (distance) C4'-P energy: -47.189 bonds (distance) P-C4' energy: -46.243 flat angles C4'-P-C4' energy: -51.135 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -51.923 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: 5, replica: 1 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -685.299028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.299028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.172039 (E_RNA) where: Base-Base interactions energy: -451.804 where: short stacking energy: -198.476 Base-Backbone interact. energy: -0.162 local terms energy: -234.206165 where: bonds (distance) C4'-P energy: -44.055 bonds (distance) P-C4' energy: -42.237 flat angles C4'-P-C4' energy: -48.040 flat angles P-C4'-P energy: -37.629 tors. eta vs tors. theta energy: -62.244 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: 6, replica: 9 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -656.561749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.561749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.250914 (E_RNA) where: Base-Base interactions energy: -425.893 where: short stacking energy: -175.496 Base-Backbone interact. energy: -0.044 local terms energy: -232.314566 where: bonds (distance) C4'-P energy: -44.460 bonds (distance) P-C4' energy: -47.824 flat angles C4'-P-C4' energy: -42.508 flat angles P-C4'-P energy: -35.385 tors. eta vs tors. theta energy: -62.137 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: 7, replica: 10 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -634.812877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.812877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.780142 (E_RNA) where: Base-Base interactions energy: -424.461 where: short stacking energy: -189.552 Base-Backbone interact. energy: -0.216 local terms energy: -212.103020 where: bonds (distance) C4'-P energy: -38.457 bonds (distance) P-C4' energy: -34.947 flat angles C4'-P-C4' energy: -48.024 flat angles P-C4'-P energy: -33.044 tors. eta vs tors. theta energy: -57.631 Dist. restrs. and SS energy: 1.967 (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: 4 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -603.058049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.058049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.297957 (E_RNA) where: Base-Base interactions energy: -390.167 where: short stacking energy: -167.334 Base-Backbone interact. energy: 0.293 local terms energy: -214.423201 where: bonds (distance) C4'-P energy: -45.153 bonds (distance) P-C4' energy: -45.026 flat angles C4'-P-C4' energy: -44.315 flat angles P-C4'-P energy: -31.065 tors. eta vs tors. theta energy: -48.864 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: 6 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -582.041157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.041157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.431883 (E_RNA) where: Base-Base interactions energy: -385.475 where: short stacking energy: -166.273 Base-Backbone interact. energy: 1.696 local terms energy: -199.653847 where: bonds (distance) C4'-P energy: -40.790 bonds (distance) P-C4' energy: -38.246 flat angles C4'-P-C4' energy: -42.761 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: -51.254 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: 10, replica: 5 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -568.770378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.770378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.084982 (E_RNA) where: Base-Base interactions energy: -375.416 where: short stacking energy: -179.256 Base-Backbone interact. energy: 1.309 local terms energy: -196.978017 where: bonds (distance) C4'-P energy: -32.842 bonds (distance) P-C4' energy: -45.110 flat angles C4'-P-C4' energy: -38.927 flat angles P-C4'-P energy: -37.055 tors. eta vs tors. theta energy: -43.044 Dist. restrs. and SS energy: 2.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -803.724769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.724769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.601480 (E_RNA) where: Base-Base interactions energy: -556.690 where: short stacking energy: -235.927 Base-Backbone interact. energy: -0.506 local terms energy: -247.404777 where: bonds (distance) C4'-P energy: -39.478 bonds (distance) P-C4' energy: -48.524 flat angles C4'-P-C4' energy: -56.550 flat angles P-C4'-P energy: -35.253 tors. eta vs tors. theta energy: -67.600 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: 8 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -807.131665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.131665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.323213 (E_RNA) where: Base-Base interactions energy: -550.084 where: short stacking energy: -233.402 Base-Backbone interact. energy: -0.682 local terms energy: -257.557751 where: bonds (distance) C4'-P energy: -46.397 bonds (distance) P-C4' energy: -50.571 flat angles C4'-P-C4' energy: -50.550 flat angles P-C4'-P energy: -36.775 tors. eta vs tors. theta energy: -73.264 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: 3, replica: 7 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -788.627122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.627122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.058714 (E_RNA) where: Base-Base interactions energy: -538.732 where: short stacking energy: -224.354 Base-Backbone interact. energy: -0.721 local terms energy: -249.605641 where: bonds (distance) C4'-P energy: -45.583 bonds (distance) P-C4' energy: -44.646 flat angles C4'-P-C4' energy: -47.533 flat angles P-C4'-P energy: -42.451 tors. eta vs tors. theta energy: -69.392 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: 4, replica: 2 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -658.357499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.357499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.383874 (E_RNA) where: Base-Base interactions energy: -426.883 where: short stacking energy: -184.500 Base-Backbone interact. energy: 0.029 local terms energy: -232.529615 where: bonds (distance) C4'-P energy: -43.400 bonds (distance) P-C4' energy: -44.980 flat angles C4'-P-C4' energy: -49.873 flat angles P-C4'-P energy: -38.497 tors. eta vs tors. theta energy: -55.779 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: 5, replica: 1 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -675.504609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.504609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.236854 (E_RNA) where: Base-Base interactions energy: -435.745 where: short stacking energy: -194.770 Base-Backbone interact. energy: -1.673 local terms energy: -238.818602 where: bonds (distance) C4'-P energy: -42.887 bonds (distance) P-C4' energy: -49.392 flat angles C4'-P-C4' energy: -44.944 flat angles P-C4'-P energy: -36.516 tors. eta vs tors. theta energy: -65.079 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: 6, replica: 9 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -682.149287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.149287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.678108 (E_RNA) where: Base-Base interactions energy: -460.798 where: short stacking energy: -203.148 Base-Backbone interact. energy: -0.543 local terms energy: -221.337701 where: bonds (distance) C4'-P energy: -43.421 bonds (distance) P-C4' energy: -37.386 flat angles C4'-P-C4' energy: -47.439 flat angles P-C4'-P energy: -34.920 tors. eta vs tors. theta energy: -58.172 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: 4 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -642.179178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.179178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.806983 (E_RNA) where: Base-Base interactions energy: -423.711 where: short stacking energy: -188.228 Base-Backbone interact. energy: 2.578 local terms energy: -223.673972 where: bonds (distance) C4'-P energy: -40.733 bonds (distance) P-C4' energy: -40.998 flat angles C4'-P-C4' energy: -49.980 flat angles P-C4'-P energy: -34.362 tors. eta vs tors. theta energy: -57.601 Dist. restrs. and SS energy: 2.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -608.062635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.062635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.027747 (E_RNA) where: Base-Base interactions energy: -398.736 where: short stacking energy: -180.602 Base-Backbone interact. energy: -2.335 local terms energy: -208.957419 where: bonds (distance) C4'-P energy: -30.032 bonds (distance) P-C4' energy: -49.366 flat angles C4'-P-C4' energy: -46.595 flat angles P-C4'-P energy: -29.599 tors. eta vs tors. theta energy: -53.366 Dist. restrs. and SS energy: 1.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -581.930587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.930587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.116817 (E_RNA) where: Base-Base interactions energy: -414.096 where: short stacking energy: -158.459 Base-Backbone interact. energy: 1.513 local terms energy: -172.533698 where: bonds (distance) C4'-P energy: -32.196 bonds (distance) P-C4' energy: -42.698 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -27.803 tors. eta vs tors. theta energy: -40.179 Dist. restrs. and SS energy: 3.186 (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: 5 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -569.541102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.541102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.970651 (E_RNA) where: Base-Base interactions energy: -396.380 where: short stacking energy: -164.250 Base-Backbone interact. energy: -1.015 local terms energy: -173.574936 where: bonds (distance) C4'-P energy: -46.138 bonds (distance) P-C4' energy: -38.891 flat angles C4'-P-C4' energy: -25.327 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -40.720 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: 1, replica: 3 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -817.062135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.062135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.699166 (E_RNA) where: Base-Base interactions energy: -550.111 where: short stacking energy: -246.677 Base-Backbone interact. energy: -0.530 local terms energy: -269.058988 where: bonds (distance) C4'-P energy: -48.599 bonds (distance) P-C4' energy: -51.214 flat angles C4'-P-C4' energy: -52.284 flat angles P-C4'-P energy: -43.697 tors. eta vs tors. theta energy: -73.265 Dist. restrs. and SS energy: 2.637 (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: 8 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -811.674395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.674395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.377617 (E_RNA) where: Base-Base interactions energy: -552.544 where: short stacking energy: -236.927 Base-Backbone interact. energy: -1.745 local terms energy: -258.088830 where: bonds (distance) C4'-P energy: -45.080 bonds (distance) P-C4' energy: -49.013 flat angles C4'-P-C4' energy: -52.868 flat angles P-C4'-P energy: -35.301 tors. eta vs tors. theta energy: -75.827 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: 3, replica: 7 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -786.132547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.132547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.062372 (E_RNA) where: Base-Base interactions energy: -548.606 where: short stacking energy: -229.342 Base-Backbone interact. energy: 2.081 local terms energy: -240.537627 where: bonds (distance) C4'-P energy: -38.984 bonds (distance) P-C4' energy: -50.657 flat angles C4'-P-C4' energy: -45.070 flat angles P-C4'-P energy: -30.469 tors. eta vs tors. theta energy: -75.358 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: 4, replica: 1 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -705.483884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.483884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.438000 (E_RNA) where: Base-Base interactions energy: -470.356 where: short stacking energy: -215.822 Base-Backbone interact. energy: -0.039 local terms energy: -236.043187 where: bonds (distance) C4'-P energy: -42.932 bonds (distance) P-C4' energy: -42.199 flat angles C4'-P-C4' energy: -51.796 flat angles P-C4'-P energy: -32.143 tors. eta vs tors. theta energy: -66.973 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: 5, replica: 2 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -664.184985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.184985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.450990 (E_RNA) where: Base-Base interactions energy: -437.626 where: short stacking energy: -190.614 Base-Backbone interact. energy: -0.245 local terms energy: -227.580284 where: bonds (distance) C4'-P energy: -54.090 bonds (distance) P-C4' energy: -33.167 flat angles C4'-P-C4' energy: -49.866 flat angles P-C4'-P energy: -33.058 tors. eta vs tors. theta energy: -57.400 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: 9 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -673.741823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.741823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.746791 (E_RNA) where: Base-Base interactions energy: -458.900 where: short stacking energy: -203.306 Base-Backbone interact. energy: -0.422 local terms energy: -215.424521 where: bonds (distance) C4'-P energy: -34.154 bonds (distance) P-C4' energy: -40.207 flat angles C4'-P-C4' energy: -45.517 flat angles P-C4'-P energy: -30.200 tors. eta vs tors. theta energy: -65.346 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: 7, replica: 4 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -623.423339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.423339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.231420 (E_RNA) where: Base-Base interactions energy: -429.146 where: short stacking energy: -180.200 Base-Backbone interact. energy: 0.309 local terms energy: -196.394497 where: bonds (distance) C4'-P energy: -36.720 bonds (distance) P-C4' energy: -34.150 flat angles C4'-P-C4' energy: -45.983 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -56.395 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: 8, replica: 10 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -620.078616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.078616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.344433 (E_RNA) where: Base-Base interactions energy: -422.842 where: short stacking energy: -185.631 Base-Backbone interact. energy: -0.345 local terms energy: -199.157465 where: bonds (distance) C4'-P energy: -41.100 bonds (distance) P-C4' energy: -42.387 flat angles C4'-P-C4' energy: -43.578 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -46.907 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: 6 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -587.595305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.595305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.530423 (E_RNA) where: Base-Base interactions energy: -376.179 where: short stacking energy: -165.110 Base-Backbone interact. energy: -0.774 local terms energy: -211.577519 where: bonds (distance) C4'-P energy: -49.396 bonds (distance) P-C4' energy: -45.410 flat angles C4'-P-C4' energy: -48.854 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -47.684 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: 10, replica: 5 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -559.465990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.465990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.844627 (E_RNA) where: Base-Base interactions energy: -392.975 where: short stacking energy: -163.020 Base-Backbone interact. energy: -1.022 local terms energy: -167.848226 where: bonds (distance) C4'-P energy: -27.172 bonds (distance) P-C4' energy: -39.677 flat angles C4'-P-C4' energy: -40.732 flat angles P-C4'-P energy: -16.638 tors. eta vs tors. theta energy: -43.630 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: 8 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -813.069882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.069882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.514616 (E_RNA) where: Base-Base interactions energy: -556.953 where: short stacking energy: -238.726 Base-Backbone interact. energy: -1.105 local terms energy: -255.456853 where: bonds (distance) C4'-P energy: -43.163 bonds (distance) P-C4' energy: -50.922 flat angles C4'-P-C4' energy: -50.399 flat angles P-C4'-P energy: -33.962 tors. eta vs tors. theta energy: -77.010 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -788.311793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.311793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.341410 (E_RNA) where: Base-Base interactions energy: -528.488 where: short stacking energy: -229.226 Base-Backbone interact. energy: -0.139 local terms energy: -260.714127 where: bonds (distance) C4'-P energy: -52.390 bonds (distance) P-C4' energy: -52.963 flat angles C4'-P-C4' energy: -52.163 flat angles P-C4'-P energy: -34.311 tors. eta vs tors. theta energy: -68.887 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: 7 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -790.277332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.277332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.684813 (E_RNA) where: Base-Base interactions energy: -561.083 where: short stacking energy: -234.167 Base-Backbone interact. energy: 0.425 local terms energy: -231.026842 where: bonds (distance) C4'-P energy: -36.597 bonds (distance) P-C4' energy: -38.584 flat angles C4'-P-C4' energy: -54.126 flat angles P-C4'-P energy: -31.300 tors. eta vs tors. theta energy: -70.419 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: 4, replica: 1 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -703.111295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.111295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.331386 (E_RNA) where: Base-Base interactions energy: -467.599 where: short stacking energy: -212.494 Base-Backbone interact. energy: -0.371 local terms energy: -237.361276 where: bonds (distance) C4'-P energy: -43.524 bonds (distance) P-C4' energy: -50.698 flat angles C4'-P-C4' energy: -47.045 flat angles P-C4'-P energy: -31.200 tors. eta vs tors. theta energy: -64.895 Dist. restrs. and SS energy: 2.220 (S_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: 304 Temperature: 1.100000 Total energy: -673.663057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.663057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.223160 (E_RNA) where: Base-Base interactions energy: -447.223 where: short stacking energy: -200.949 Base-Backbone interact. energy: -0.518 local terms energy: -227.482483 where: bonds (distance) C4'-P energy: -47.427 bonds (distance) P-C4' energy: -43.653 flat angles C4'-P-C4' energy: -45.851 flat angles P-C4'-P energy: -29.143 tors. eta vs tors. theta energy: -61.409 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: 6, replica: 2 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -634.897797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.897797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.923403 (E_RNA) where: Base-Base interactions energy: -429.584 where: short stacking energy: -193.537 Base-Backbone interact. energy: -0.731 local terms energy: -205.607771 where: bonds (distance) C4'-P energy: -45.522 bonds (distance) P-C4' energy: -43.849 flat angles C4'-P-C4' energy: -36.764 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -58.238 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: 7, replica: 10 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -626.013292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.013292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.864666 (E_RNA) where: Base-Base interactions energy: -411.197 where: short stacking energy: -173.866 Base-Backbone interact. energy: -0.681 local terms energy: -214.986917 where: bonds (distance) C4'-P energy: -37.741 bonds (distance) P-C4' energy: -41.554 flat angles C4'-P-C4' energy: -49.770 flat angles P-C4'-P energy: -30.096 tors. eta vs tors. theta energy: -55.827 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: 8, replica: 4 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -645.314999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.314999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.656937 (E_RNA) where: Base-Base interactions energy: -432.860 where: short stacking energy: -193.216 Base-Backbone interact. energy: -0.174 local terms energy: -213.622612 where: bonds (distance) C4'-P energy: -36.805 bonds (distance) P-C4' energy: -44.482 flat angles C4'-P-C4' energy: -40.234 flat angles P-C4'-P energy: -35.760 tors. eta vs tors. theta energy: -56.342 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: 5 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -563.701348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.701348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.980517 (E_RNA) where: Base-Base interactions energy: -385.740 where: short stacking energy: -172.368 Base-Backbone interact. energy: -0.094 local terms energy: -179.146659 where: bonds (distance) C4'-P energy: -47.115 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -29.559 tors. eta vs tors. theta energy: -43.829 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -556.769953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.769953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.096431 (E_RNA) where: Base-Base interactions energy: -376.892 where: short stacking energy: -147.527 Base-Backbone interact. energy: 0.176 local terms energy: -182.379664 where: bonds (distance) C4'-P energy: -30.358 bonds (distance) P-C4' energy: -40.715 flat angles C4'-P-C4' energy: -42.632 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -43.718 Dist. restrs. and SS energy: 2.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -822.831286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.831286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.780637 (E_RNA) where: Base-Base interactions energy: -564.241 where: short stacking energy: -253.221 Base-Backbone interact. energy: -0.699 local terms energy: -258.840397 where: bonds (distance) C4'-P energy: -41.214 bonds (distance) P-C4' energy: -46.981 flat angles C4'-P-C4' energy: -55.937 flat angles P-C4'-P energy: -34.565 tors. eta vs tors. theta energy: -80.144 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: 2, replica: 7 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -822.809103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.809103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.439533 (E_RNA) where: Base-Base interactions energy: -558.299 where: short stacking energy: -237.490 Base-Backbone interact. energy: -0.605 local terms energy: -264.534994 where: bonds (distance) C4'-P energy: -50.367 bonds (distance) P-C4' energy: -55.412 flat angles C4'-P-C4' energy: -54.437 flat angles P-C4'-P energy: -33.396 tors. eta vs tors. theta energy: -70.923 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: 3, replica: 3 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -767.508322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.508322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.854539 (E_RNA) where: Base-Base interactions energy: -519.101 where: short stacking energy: -217.272 Base-Backbone interact. energy: -0.242 local terms energy: -250.511363 where: bonds (distance) C4'-P energy: -47.818 bonds (distance) P-C4' energy: -47.030 flat angles C4'-P-C4' energy: -52.767 flat angles P-C4'-P energy: -34.071 tors. eta vs tors. theta energy: -68.825 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: 4, replica: 1 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -696.320803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.320803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.109554 (E_RNA) where: Base-Base interactions energy: -472.001 where: short stacking energy: -212.246 Base-Backbone interact. energy: -0.261 local terms energy: -224.847757 where: bonds (distance) C4'-P energy: -42.144 bonds (distance) P-C4' energy: -44.336 flat angles C4'-P-C4' energy: -38.312 flat angles P-C4'-P energy: -35.373 tors. eta vs tors. theta energy: -64.682 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: 5, replica: 9 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -667.888289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.888289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.095820 (E_RNA) where: Base-Base interactions energy: -450.541 where: short stacking energy: -208.389 Base-Backbone interact. energy: -0.522 local terms energy: -218.032682 where: bonds (distance) C4'-P energy: -42.308 bonds (distance) P-C4' energy: -38.750 flat angles C4'-P-C4' energy: -48.029 flat angles P-C4'-P energy: -30.906 tors. eta vs tors. theta energy: -58.040 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: 10 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -653.404309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.404309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.328454 (E_RNA) where: Base-Base interactions energy: -430.401 where: short stacking energy: -195.158 Base-Backbone interact. energy: -0.095 local terms energy: -223.832069 where: bonds (distance) C4'-P energy: -42.937 bonds (distance) P-C4' energy: -40.435 flat angles C4'-P-C4' energy: -45.830 flat angles P-C4'-P energy: -41.031 tors. eta vs tors. theta energy: -53.599 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -642.679056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.679056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.737297 (E_RNA) where: Base-Base interactions energy: -419.709 where: short stacking energy: -185.902 Base-Backbone interact. energy: -1.233 local terms energy: -222.795933 where: bonds (distance) C4'-P energy: -43.387 bonds (distance) P-C4' energy: -44.088 flat angles C4'-P-C4' energy: -48.010 flat angles P-C4'-P energy: -35.171 tors. eta vs tors. theta energy: -52.140 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -582.973485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.973485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.901265 (E_RNA) where: Base-Base interactions energy: -391.124 where: short stacking energy: -164.324 Base-Backbone interact. energy: -1.787 local terms energy: -190.989808 where: bonds (distance) C4'-P energy: -41.342 bonds (distance) P-C4' energy: -35.415 flat angles C4'-P-C4' energy: -37.212 flat angles P-C4'-P energy: -35.825 tors. eta vs tors. theta energy: -41.195 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -597.640567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.640567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.539680 (E_RNA) where: Base-Base interactions energy: -398.365 where: short stacking energy: -169.018 Base-Backbone interact. energy: -0.771 local terms energy: -199.403679 where: bonds (distance) C4'-P energy: -43.330 bonds (distance) P-C4' energy: -41.968 flat angles C4'-P-C4' energy: -45.848 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -44.040 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: 10, replica: 6 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -580.672496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.672496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.893639 (E_RNA) where: Base-Base interactions energy: -383.589 where: short stacking energy: -157.425 Base-Backbone interact. energy: -0.791 local terms energy: -198.512687 where: bonds (distance) C4'-P energy: -30.250 bonds (distance) P-C4' energy: -49.123 flat angles C4'-P-C4' energy: -40.699 flat angles P-C4'-P energy: -33.589 tors. eta vs tors. theta energy: -44.852 Dist. restrs. and SS energy: 2.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -836.006692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.006692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.010874 (E_RNA) where: Base-Base interactions energy: -582.240 where: short stacking energy: -249.576 Base-Backbone interact. energy: -0.610 local terms energy: -254.160507 where: bonds (distance) C4'-P energy: -47.167 bonds (distance) P-C4' energy: -49.910 flat angles C4'-P-C4' energy: -51.037 flat angles P-C4'-P energy: -33.416 tors. eta vs tors. theta energy: -72.630 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: 2, replica: 7 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -792.596110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.596110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.067797 (E_RNA) where: Base-Base interactions energy: -534.139 where: short stacking energy: -238.223 Base-Backbone interact. energy: -1.270 local terms energy: -258.658843 where: bonds (distance) C4'-P energy: -49.354 bonds (distance) P-C4' energy: -43.463 flat angles C4'-P-C4' energy: -54.556 flat angles P-C4'-P energy: -33.599 tors. eta vs tors. theta energy: -77.687 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: 3, replica: 3 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -752.246123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.246123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.634536 (E_RNA) where: Base-Base interactions energy: -508.255 where: short stacking energy: -204.331 Base-Backbone interact. energy: -0.081 local terms energy: -246.298215 where: bonds (distance) C4'-P energy: -43.838 bonds (distance) P-C4' energy: -45.839 flat angles C4'-P-C4' energy: -53.039 flat angles P-C4'-P energy: -37.649 tors. eta vs tors. theta energy: -65.933 Dist. restrs. and SS energy: 2.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -688.889259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.889259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.288844 (E_RNA) where: Base-Base interactions energy: -462.059 where: short stacking energy: -196.260 Base-Backbone interact. energy: -1.066 local terms energy: -228.163732 where: bonds (distance) C4'-P energy: -44.073 bonds (distance) P-C4' energy: -45.352 flat angles C4'-P-C4' energy: -44.985 flat angles P-C4'-P energy: -36.723 tors. eta vs tors. theta energy: -57.031 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: 5, replica: 9 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -706.253155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.253155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.356022 (E_RNA) where: Base-Base interactions energy: -484.337 where: short stacking energy: -203.544 Base-Backbone interact. energy: 0.795 local terms energy: -224.814545 where: bonds (distance) C4'-P energy: -44.427 bonds (distance) P-C4' energy: -39.667 flat angles C4'-P-C4' energy: -46.185 flat angles P-C4'-P energy: -31.477 tors. eta vs tors. theta energy: -63.059 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: 6, replica: 10 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -631.471970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.471970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.783423 (E_RNA) where: Base-Base interactions energy: -409.708 where: short stacking energy: -189.464 Base-Backbone interact. energy: -0.462 local terms energy: -223.613385 where: bonds (distance) C4'-P energy: -43.717 bonds (distance) P-C4' energy: -45.565 flat angles C4'-P-C4' energy: -44.279 flat angles P-C4'-P energy: -35.852 tors. eta vs tors. theta energy: -54.199 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: 2 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -633.259285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.259285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.552252 (E_RNA) where: Base-Base interactions energy: -412.568 where: short stacking energy: -174.639 Base-Backbone interact. energy: -0.947 local terms energy: -221.037651 where: bonds (distance) C4'-P energy: -39.685 bonds (distance) P-C4' energy: -42.747 flat angles C4'-P-C4' energy: -45.692 flat angles P-C4'-P energy: -35.824 tors. eta vs tors. theta energy: -57.090 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: 8, replica: 5 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -606.147104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.147104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.596898 (E_RNA) where: Base-Base interactions energy: -408.174 where: short stacking energy: -162.493 Base-Backbone interact. energy: 0.231 local terms energy: -198.653711 where: bonds (distance) C4'-P energy: -41.930 bonds (distance) P-C4' energy: -35.497 flat angles C4'-P-C4' energy: -48.341 flat angles P-C4'-P energy: -25.781 tors. eta vs tors. theta energy: -47.105 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -604.106422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.106422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.060953 (E_RNA) where: Base-Base interactions energy: -404.046 where: short stacking energy: -164.225 Base-Backbone interact. energy: 1.836 local terms energy: -202.851701 where: bonds (distance) C4'-P energy: -47.060 bonds (distance) P-C4' energy: -40.426 flat angles C4'-P-C4' energy: -35.280 flat angles P-C4'-P energy: -28.622 tors. eta vs tors. theta energy: -51.463 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: 10, replica: 6 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -576.309345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.309345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.318468 (E_RNA) where: Base-Base interactions energy: -387.833 where: short stacking energy: -174.401 Base-Backbone interact. energy: -0.192 local terms energy: -189.293169 where: bonds (distance) C4'-P energy: -43.856 bonds (distance) P-C4' energy: -36.929 flat angles C4'-P-C4' energy: -49.250 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -40.662 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: 1, replica: 8 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -812.429618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.429618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.030457 (E_RNA) where: Base-Base interactions energy: -546.135 where: short stacking energy: -227.955 Base-Backbone interact. energy: -2.000 local terms energy: -264.894627 where: bonds (distance) C4'-P energy: -41.135 bonds (distance) P-C4' energy: -52.965 flat angles C4'-P-C4' energy: -52.088 flat angles P-C4'-P energy: -38.254 tors. eta vs tors. theta energy: -80.453 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: 7 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -810.827635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.827635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.097158 (E_RNA) where: Base-Base interactions energy: -560.092 where: short stacking energy: -234.772 Base-Backbone interact. energy: -0.037 local terms energy: -251.968192 where: bonds (distance) C4'-P energy: -49.853 bonds (distance) P-C4' energy: -38.011 flat angles C4'-P-C4' energy: -56.408 flat angles P-C4'-P energy: -31.753 tors. eta vs tors. theta energy: -75.944 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -760.214489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.214489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.572982 (E_RNA) where: Base-Base interactions energy: -521.024 where: short stacking energy: -230.617 Base-Backbone interact. energy: -1.180 local terms energy: -239.368545 where: bonds (distance) C4'-P energy: -42.825 bonds (distance) P-C4' energy: -38.893 flat angles C4'-P-C4' energy: -50.897 flat angles P-C4'-P energy: -37.783 tors. eta vs tors. theta energy: -68.971 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: 4, replica: 9 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -712.630561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.630561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.447418 (E_RNA) where: Base-Base interactions energy: -492.076 where: short stacking energy: -208.250 Base-Backbone interact. energy: -1.115 local terms energy: -221.255580 where: bonds (distance) C4'-P energy: -45.249 bonds (distance) P-C4' energy: -44.383 flat angles C4'-P-C4' energy: -45.402 flat angles P-C4'-P energy: -27.386 tors. eta vs tors. theta energy: -58.835 Dist. restrs. and SS energy: 1.817 (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: 1 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -653.922837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.922837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.153977 (E_RNA) where: Base-Base interactions energy: -433.346 where: short stacking energy: -189.733 Base-Backbone interact. energy: -0.888 local terms energy: -220.919671 where: bonds (distance) C4'-P energy: -41.033 bonds (distance) P-C4' energy: -43.145 flat angles C4'-P-C4' energy: -45.711 flat angles P-C4'-P energy: -33.147 tors. eta vs tors. theta energy: -57.882 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: 6, replica: 10 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -632.810337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.810337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.845053 (E_RNA) where: Base-Base interactions energy: -402.997 where: short stacking energy: -174.904 Base-Backbone interact. energy: -0.368 local terms energy: -230.480442 where: bonds (distance) C4'-P energy: -44.208 bonds (distance) P-C4' energy: -49.730 flat angles C4'-P-C4' energy: -49.817 flat angles P-C4'-P energy: -29.974 tors. eta vs tors. theta energy: -56.751 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: 7, replica: 2 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -637.684541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.684541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.207726 (E_RNA) where: Base-Base interactions energy: -422.133 where: short stacking energy: -195.010 Base-Backbone interact. energy: -0.552 local terms energy: -216.523092 where: bonds (distance) C4'-P energy: -34.361 bonds (distance) P-C4' energy: -39.774 flat angles C4'-P-C4' energy: -49.750 flat angles P-C4'-P energy: -27.083 tors. eta vs tors. theta energy: -65.555 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: 4 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -596.331541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.331541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.523592 (E_RNA) where: Base-Base interactions energy: -403.566 where: short stacking energy: -160.388 Base-Backbone interact. energy: 1.796 local terms energy: -196.754264 where: bonds (distance) C4'-P energy: -35.205 bonds (distance) P-C4' energy: -40.730 flat angles C4'-P-C4' energy: -40.672 flat angles P-C4'-P energy: -33.287 tors. eta vs tors. theta energy: -46.861 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: 9, replica: 5 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -613.302113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.302113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.599771 (E_RNA) where: Base-Base interactions energy: -410.776 where: short stacking energy: -175.242 Base-Backbone interact. energy: 1.014 local terms energy: -205.838184 where: bonds (distance) C4'-P energy: -46.136 bonds (distance) P-C4' energy: -40.840 flat angles C4'-P-C4' energy: -40.878 flat angles P-C4'-P energy: -27.011 tors. eta vs tors. theta energy: -50.974 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: 10, replica: 6 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -544.784852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.784852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.803202 (E_RNA) where: Base-Base interactions energy: -370.309 where: short stacking energy: -154.577 Base-Backbone interact. energy: 0.223 local terms energy: -182.717612 where: bonds (distance) C4'-P energy: -39.213 bonds (distance) P-C4' energy: -40.998 flat angles C4'-P-C4' energy: -46.231 flat angles P-C4'-P energy: -16.161 tors. eta vs tors. theta energy: -40.115 Dist. restrs. and SS energy: 8.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -822.901661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.901661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.662236 (E_RNA) where: Base-Base interactions energy: -563.483 where: short stacking energy: -240.141 Base-Backbone interact. energy: -0.249 local terms energy: -259.929559 where: bonds (distance) C4'-P energy: -40.997 bonds (distance) P-C4' energy: -55.482 flat angles C4'-P-C4' energy: -53.106 flat angles P-C4'-P energy: -33.929 tors. eta vs tors. theta energy: -76.415 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: 2, replica: 7 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -801.568489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.568489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.809893 (E_RNA) where: Base-Base interactions energy: -559.657 where: short stacking energy: -229.576 Base-Backbone interact. energy: -0.287 local terms energy: -242.865652 where: bonds (distance) C4'-P energy: -36.342 bonds (distance) P-C4' energy: -49.156 flat angles C4'-P-C4' energy: -53.204 flat angles P-C4'-P energy: -29.011 tors. eta vs tors. theta energy: -75.153 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: 3 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -782.587970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.587970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.971538 (E_RNA) where: Base-Base interactions energy: -542.719 where: short stacking energy: -216.150 Base-Backbone interact. energy: -0.843 local terms energy: -239.409664 where: bonds (distance) C4'-P energy: -39.528 bonds (distance) P-C4' energy: -40.710 flat angles C4'-P-C4' energy: -55.367 flat angles P-C4'-P energy: -33.220 tors. eta vs tors. theta energy: -70.585 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -723.000132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.000132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.573892 (E_RNA) where: Base-Base interactions energy: -494.916 where: short stacking energy: -209.497 Base-Backbone interact. energy: -0.745 local terms energy: -227.912886 where: bonds (distance) C4'-P energy: -47.021 bonds (distance) P-C4' energy: -35.237 flat angles C4'-P-C4' energy: -51.085 flat angles P-C4'-P energy: -35.267 tors. eta vs tors. theta energy: -59.303 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -645.103054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.103054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.755370 (E_RNA) where: Base-Base interactions energy: -426.681 where: short stacking energy: -185.144 Base-Backbone interact. energy: -0.959 local terms energy: -218.114966 where: bonds (distance) C4'-P energy: -40.488 bonds (distance) P-C4' energy: -51.548 flat angles C4'-P-C4' energy: -47.659 flat angles P-C4'-P energy: -36.845 tors. eta vs tors. theta energy: -41.575 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -646.795386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.795386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.445112 (E_RNA) where: Base-Base interactions energy: -428.390 where: short stacking energy: -188.260 Base-Backbone interact. energy: -0.270 local terms energy: -219.784981 where: bonds (distance) C4'-P energy: -40.928 bonds (distance) P-C4' energy: -34.855 flat angles C4'-P-C4' energy: -49.669 flat angles P-C4'-P energy: -31.685 tors. eta vs tors. theta energy: -62.648 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: 7, replica: 2 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -658.668270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.668270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.592787 (E_RNA) where: Base-Base interactions energy: -430.959 where: short stacking energy: -187.746 Base-Backbone interact. energy: -0.071 local terms energy: -228.562841 where: bonds (distance) C4'-P energy: -45.641 bonds (distance) P-C4' energy: -39.215 flat angles C4'-P-C4' energy: -43.946 flat angles P-C4'-P energy: -33.586 tors. eta vs tors. theta energy: -66.175 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: 8, replica: 4 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -604.831120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.831120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.879129 (E_RNA) where: Base-Base interactions energy: -402.546 where: short stacking energy: -160.225 Base-Backbone interact. energy: 0.376 local terms energy: -203.709349 where: bonds (distance) C4'-P energy: -42.977 bonds (distance) P-C4' energy: -38.519 flat angles C4'-P-C4' energy: -51.019 flat angles P-C4'-P energy: -26.693 tors. eta vs tors. theta energy: -44.502 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: 9, replica: 5 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -599.617612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.617612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.444656 (E_RNA) where: Base-Base interactions energy: -402.857 where: short stacking energy: -162.954 Base-Backbone interact. energy: -0.941 local terms energy: -196.646168 where: bonds (distance) C4'-P energy: -40.493 bonds (distance) P-C4' energy: -38.759 flat angles C4'-P-C4' energy: -46.071 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -45.751 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: 10, replica: 6 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -557.428965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.428965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.076191 (E_RNA) where: Base-Base interactions energy: -368.313 where: short stacking energy: -167.904 Base-Backbone interact. energy: 1.104 local terms energy: -192.868128 where: bonds (distance) C4'-P energy: -29.868 bonds (distance) P-C4' energy: -36.583 flat angles C4'-P-C4' energy: -46.506 flat angles P-C4'-P energy: -30.239 tors. eta vs tors. theta energy: -49.673 Dist. restrs. and SS energy: 2.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -826.199449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.199449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.321691 (E_RNA) where: Base-Base interactions energy: -559.070 where: short stacking energy: -248.159 Base-Backbone interact. energy: -0.116 local terms energy: -267.135989 where: bonds (distance) C4'-P energy: -52.959 bonds (distance) P-C4' energy: -52.301 flat angles C4'-P-C4' energy: -55.720 flat angles P-C4'-P energy: -30.676 tors. eta vs tors. theta energy: -75.481 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -791.995001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.995001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.852932 (E_RNA) where: Base-Base interactions energy: -547.450 where: short stacking energy: -227.502 Base-Backbone interact. energy: -1.783 local terms energy: -243.620138 where: bonds (distance) C4'-P energy: -40.029 bonds (distance) P-C4' energy: -46.954 flat angles C4'-P-C4' energy: -51.427 flat angles P-C4'-P energy: -35.376 tors. eta vs tors. theta energy: -69.834 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: 3, replica: 7 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -801.457688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.457688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.568980 (E_RNA) where: Base-Base interactions energy: -554.617 where: short stacking energy: -216.689 Base-Backbone interact. energy: -0.361 local terms energy: -250.590874 where: bonds (distance) C4'-P energy: -48.539 bonds (distance) P-C4' energy: -43.497 flat angles C4'-P-C4' energy: -50.068 flat angles P-C4'-P energy: -36.522 tors. eta vs tors. theta energy: -71.965 Dist. restrs. and SS energy: 4.111 (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: 9 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -723.187840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.187840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.113190 (E_RNA) where: Base-Base interactions energy: -489.722 where: short stacking energy: -210.068 Base-Backbone interact. energy: -0.490 local terms energy: -234.901215 where: bonds (distance) C4'-P energy: -51.435 bonds (distance) P-C4' energy: -40.368 flat angles C4'-P-C4' energy: -45.024 flat angles P-C4'-P energy: -33.669 tors. eta vs tors. theta energy: -64.405 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: 5, replica: 10 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -653.590172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.590172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.633605 (E_RNA) where: Base-Base interactions energy: -433.572 where: short stacking energy: -184.768 Base-Backbone interact. energy: -0.096 local terms energy: -220.965362 where: bonds (distance) C4'-P energy: -49.700 bonds (distance) P-C4' energy: -45.477 flat angles C4'-P-C4' energy: -40.680 flat angles P-C4'-P energy: -34.046 tors. eta vs tors. theta energy: -51.063 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: 1 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -661.834879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.834879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.345537 (E_RNA) where: Base-Base interactions energy: -425.102 where: short stacking energy: -196.619 Base-Backbone interact. energy: -0.671 local terms energy: -237.572519 where: bonds (distance) C4'-P energy: -43.455 bonds (distance) P-C4' energy: -50.103 flat angles C4'-P-C4' energy: -51.105 flat angles P-C4'-P energy: -34.400 tors. eta vs tors. theta energy: -58.510 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -624.421589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.421589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.799694 (E_RNA) where: Base-Base interactions energy: -391.284 where: short stacking energy: -168.316 Base-Backbone interact. energy: -1.496 local terms energy: -233.019309 where: bonds (distance) C4'-P energy: -40.490 bonds (distance) P-C4' energy: -51.360 flat angles C4'-P-C4' energy: -49.352 flat angles P-C4'-P energy: -39.388 tors. eta vs tors. theta energy: -52.429 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: 8, replica: 5 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -611.539804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.539804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.151410 (E_RNA) where: Base-Base interactions energy: -400.204 where: short stacking energy: -184.949 Base-Backbone interact. energy: 2.100 local terms energy: -215.047375 where: bonds (distance) C4'-P energy: -36.314 bonds (distance) P-C4' energy: -38.277 flat angles C4'-P-C4' energy: -54.678 flat angles P-C4'-P energy: -29.994 tors. eta vs tors. theta energy: -55.784 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: 9, replica: 4 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -597.056778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.056778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.368617 (E_RNA) where: Base-Base interactions energy: -412.269 where: short stacking energy: -181.852 Base-Backbone interact. energy: -0.674 local terms energy: -185.426294 where: bonds (distance) C4'-P energy: -38.153 bonds (distance) P-C4' energy: -34.041 flat angles C4'-P-C4' energy: -42.222 flat angles P-C4'-P energy: -27.104 tors. eta vs tors. theta energy: -43.907 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: 10, replica: 6 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -570.568362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.568362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.684729 (E_RNA) where: Base-Base interactions energy: -379.188 where: short stacking energy: -149.644 Base-Backbone interact. energy: 0.870 local terms energy: -194.365881 where: bonds (distance) C4'-P energy: -42.780 bonds (distance) P-C4' energy: -36.473 flat angles C4'-P-C4' energy: -42.919 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -47.638 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: 1, replica: 8 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -830.167241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.167241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.187193 (E_RNA) where: Base-Base interactions energy: -564.559 where: short stacking energy: -246.690 Base-Backbone interact. energy: 1.029 local terms energy: -267.656574 where: bonds (distance) C4'-P energy: -46.408 bonds (distance) P-C4' energy: -44.657 flat angles C4'-P-C4' energy: -54.815 flat angles P-C4'-P energy: -40.256 tors. eta vs tors. theta energy: -81.520 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: 2, replica: 3 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -788.937687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.937687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.177738 (E_RNA) where: Base-Base interactions energy: -542.446 where: short stacking energy: -233.500 Base-Backbone interact. energy: -1.368 local terms energy: -246.363374 where: bonds (distance) C4'-P energy: -40.252 bonds (distance) P-C4' energy: -45.265 flat angles C4'-P-C4' energy: -55.138 flat angles P-C4'-P energy: -33.632 tors. eta vs tors. theta energy: -72.076 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: 3, replica: 7 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -786.090499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.090499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.291950 (E_RNA) where: Base-Base interactions energy: -549.413 where: short stacking energy: -231.775 Base-Backbone interact. energy: -1.781 local terms energy: -237.098462 where: bonds (distance) C4'-P energy: -44.094 bonds (distance) P-C4' energy: -38.858 flat angles C4'-P-C4' energy: -44.834 flat angles P-C4'-P energy: -34.814 tors. eta vs tors. theta energy: -74.499 Dist. restrs. and SS energy: 2.201 (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: 9 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -722.266647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.266647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.011792 (E_RNA) where: Base-Base interactions energy: -487.333 where: short stacking energy: -229.060 Base-Backbone interact. energy: -0.730 local terms energy: -235.948740 where: bonds (distance) C4'-P energy: -37.225 bonds (distance) P-C4' energy: -43.077 flat angles C4'-P-C4' energy: -49.174 flat angles P-C4'-P energy: -32.779 tors. eta vs tors. theta energy: -73.694 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: 10 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -660.610668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.610668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.925571 (E_RNA) where: Base-Base interactions energy: -428.301 where: short stacking energy: -189.228 Base-Backbone interact. energy: 2.092 local terms energy: -234.717046 where: bonds (distance) C4'-P energy: -44.097 bonds (distance) P-C4' energy: -43.066 flat angles C4'-P-C4' energy: -48.088 flat angles P-C4'-P energy: -41.463 tors. eta vs tors. theta energy: -58.003 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: 6, replica: 1 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -649.294010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.294010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.673894 (E_RNA) where: Base-Base interactions energy: -422.635 where: short stacking energy: -181.765 Base-Backbone interact. energy: -0.969 local terms energy: -227.069582 where: bonds (distance) C4'-P energy: -36.769 bonds (distance) P-C4' energy: -48.071 flat angles C4'-P-C4' energy: -48.482 flat angles P-C4'-P energy: -33.300 tors. eta vs tors. theta energy: -60.447 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: 7, replica: 5 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -629.535959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.535959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.935264 (E_RNA) where: Base-Base interactions energy: -413.804 where: short stacking energy: -166.786 Base-Backbone interact. energy: -1.428 local terms energy: -215.702726 where: bonds (distance) C4'-P energy: -46.813 bonds (distance) P-C4' energy: -45.427 flat angles C4'-P-C4' energy: -42.336 flat angles P-C4'-P energy: -31.530 tors. eta vs tors. theta energy: -49.596 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: 8, replica: 2 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -622.403206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.403206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.710825 (E_RNA) where: Base-Base interactions energy: -411.197 where: short stacking energy: -188.106 Base-Backbone interact. energy: -0.078 local terms energy: -211.435817 where: bonds (distance) C4'-P energy: -49.490 bonds (distance) P-C4' energy: -39.253 flat angles C4'-P-C4' energy: -41.525 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -57.375 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: 9, replica: 4 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -621.415176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.415176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.308858 (E_RNA) where: Base-Base interactions energy: -419.645 where: short stacking energy: -183.184 Base-Backbone interact. energy: -0.268 local terms energy: -203.396095 where: bonds (distance) C4'-P energy: -38.325 bonds (distance) P-C4' energy: -50.346 flat angles C4'-P-C4' energy: -46.103 flat angles P-C4'-P energy: -12.205 tors. eta vs tors. theta energy: -56.418 Dist. restrs. and SS energy: 1.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -584.469021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.469021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.838135 (E_RNA) where: Base-Base interactions energy: -392.896 where: short stacking energy: -158.375 Base-Backbone interact. energy: -1.264 local terms energy: -190.678034 where: bonds (distance) C4'-P energy: -36.615 bonds (distance) P-C4' energy: -41.934 flat angles C4'-P-C4' energy: -41.856 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -45.721 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: 1, replica: 8 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -834.468480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.468480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.195042 (E_RNA) where: Base-Base interactions energy: -562.775 where: short stacking energy: -239.891 Base-Backbone interact. energy: -1.061 local terms energy: -271.359341 where: bonds (distance) C4'-P energy: -48.295 bonds (distance) P-C4' energy: -47.168 flat angles C4'-P-C4' energy: -57.439 flat angles P-C4'-P energy: -41.115 tors. eta vs tors. theta energy: -77.342 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: 2, replica: 7 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -799.476583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.476583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.621937 (E_RNA) where: Base-Base interactions energy: -556.854 where: short stacking energy: -235.460 Base-Backbone interact. energy: -1.045 local terms energy: -242.722727 where: bonds (distance) C4'-P energy: -45.562 bonds (distance) P-C4' energy: -33.370 flat angles C4'-P-C4' energy: -52.539 flat angles P-C4'-P energy: -36.342 tors. eta vs tors. theta energy: -74.910 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: 3 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -750.373963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.373963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.229683 (E_RNA) where: Base-Base interactions energy: -517.171 where: short stacking energy: -216.374 Base-Backbone interact. energy: -1.966 local terms energy: -232.093109 where: bonds (distance) C4'-P energy: -45.833 bonds (distance) P-C4' energy: -38.876 flat angles C4'-P-C4' energy: -55.606 flat angles P-C4'-P energy: -30.030 tors. eta vs tors. theta energy: -61.749 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: 4, replica: 9 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -732.383221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.383221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.748128 (E_RNA) where: Base-Base interactions energy: -489.367 where: short stacking energy: -211.270 Base-Backbone interact. energy: -1.537 local terms energy: -242.844738 where: bonds (distance) C4'-P energy: -47.506 bonds (distance) P-C4' energy: -44.772 flat angles C4'-P-C4' energy: -48.593 flat angles P-C4'-P energy: -38.146 tors. eta vs tors. theta energy: -63.827 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -654.019598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.019598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.741626 (E_RNA) where: Base-Base interactions energy: -434.842 where: short stacking energy: -194.793 Base-Backbone interact. energy: -2.446 local terms energy: -218.453632 where: bonds (distance) C4'-P energy: -41.035 bonds (distance) P-C4' energy: -36.167 flat angles C4'-P-C4' energy: -44.260 flat angles P-C4'-P energy: -38.153 tors. eta vs tors. theta energy: -58.839 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: 6, replica: 5 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -642.324334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.324334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.292054 (E_RNA) where: Base-Base interactions energy: -418.293 where: short stacking energy: -180.869 Base-Backbone interact. energy: -0.258 local terms energy: -224.741952 where: bonds (distance) C4'-P energy: -46.326 bonds (distance) P-C4' energy: -44.180 flat angles C4'-P-C4' energy: -44.267 flat angles P-C4'-P energy: -33.998 tors. eta vs tors. theta energy: -55.970 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: 7, replica: 1 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -639.147783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.147783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.381694 (E_RNA) where: Base-Base interactions energy: -424.135 where: short stacking energy: -186.715 Base-Backbone interact. energy: 2.513 local terms energy: -219.760005 where: bonds (distance) C4'-P energy: -38.619 bonds (distance) P-C4' energy: -43.978 flat angles C4'-P-C4' energy: -45.875 flat angles P-C4'-P energy: -31.902 tors. eta vs tors. theta energy: -59.387 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: 8, replica: 4 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -629.721633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.721633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.588222 (E_RNA) where: Base-Base interactions energy: -435.508 where: short stacking energy: -202.975 Base-Backbone interact. energy: -0.783 local terms energy: -194.296639 where: bonds (distance) C4'-P energy: -34.185 bonds (distance) P-C4' energy: -41.020 flat angles C4'-P-C4' energy: -41.062 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -54.765 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: 9, replica: 2 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -585.980033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.980033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.065553 (E_RNA) where: Base-Base interactions energy: -389.037 where: short stacking energy: -159.803 Base-Backbone interact. energy: 0.191 local terms energy: -200.219351 where: bonds (distance) C4'-P energy: -41.897 bonds (distance) P-C4' energy: -35.424 flat angles C4'-P-C4' energy: -39.480 flat angles P-C4'-P energy: -28.545 tors. eta vs tors. theta energy: -54.874 Dist. restrs. and SS energy: 3.086 (S_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: 311 Temperature: 1.350000 Total energy: -576.944388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.944388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.535638 (E_RNA) where: Base-Base interactions energy: -397.832 where: short stacking energy: -161.358 Base-Backbone interact. energy: -0.191 local terms energy: -180.512418 where: bonds (distance) C4'-P energy: -36.206 bonds (distance) P-C4' energy: -37.972 flat angles C4'-P-C4' energy: -34.899 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -46.681 Dist. restrs. and SS energy: 1.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -817.566215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.566215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.394345 (E_RNA) where: Base-Base interactions energy: -555.598 where: short stacking energy: -245.980 Base-Backbone interact. energy: -0.363 local terms energy: -263.433611 where: bonds (distance) C4'-P energy: -52.969 bonds (distance) P-C4' energy: -50.112 flat angles C4'-P-C4' energy: -46.513 flat angles P-C4'-P energy: -35.653 tors. eta vs tors. theta energy: -78.186 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: 2, replica: 7 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -811.832480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.832480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.913881 (E_RNA) where: Base-Base interactions energy: -563.409 where: short stacking energy: -240.715 Base-Backbone interact. energy: -1.124 local terms energy: -248.381085 where: bonds (distance) C4'-P energy: -45.253 bonds (distance) P-C4' energy: -47.013 flat angles C4'-P-C4' energy: -53.958 flat angles P-C4'-P energy: -28.431 tors. eta vs tors. theta energy: -73.726 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: 3, replica: 3 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -762.354429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.354429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.555241 (E_RNA) where: Base-Base interactions energy: -519.351 where: short stacking energy: -223.260 Base-Backbone interact. energy: -0.100 local terms energy: -244.104264 where: bonds (distance) C4'-P energy: -41.935 bonds (distance) P-C4' energy: -49.689 flat angles C4'-P-C4' energy: -53.877 flat angles P-C4'-P energy: -31.848 tors. eta vs tors. theta energy: -66.755 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: 4, replica: 9 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -758.528598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.528598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.539701 (E_RNA) where: Base-Base interactions energy: -513.353 where: short stacking energy: -221.460 Base-Backbone interact. energy: -0.535 local terms energy: -245.652542 where: bonds (distance) C4'-P energy: -40.205 bonds (distance) P-C4' energy: -43.888 flat angles C4'-P-C4' energy: -50.510 flat angles P-C4'-P energy: -35.016 tors. eta vs tors. theta energy: -76.033 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: 5, replica: 10 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -666.612812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.612812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.136433 (E_RNA) where: Base-Base interactions energy: -445.507 where: short stacking energy: -187.189 Base-Backbone interact. energy: -0.934 local terms energy: -221.694906 where: bonds (distance) C4'-P energy: -37.005 bonds (distance) P-C4' energy: -49.325 flat angles C4'-P-C4' energy: -45.535 flat angles P-C4'-P energy: -33.891 tors. eta vs tors. theta energy: -55.940 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: 5 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -638.948997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.948997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.959288 (E_RNA) where: Base-Base interactions energy: -424.957 where: short stacking energy: -185.206 Base-Backbone interact. energy: 1.193 local terms energy: -217.195630 where: bonds (distance) C4'-P energy: -39.507 bonds (distance) P-C4' energy: -44.214 flat angles C4'-P-C4' energy: -47.701 flat angles P-C4'-P energy: -36.066 tors. eta vs tors. theta energy: -49.708 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: 7, replica: 1 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -645.455073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.455073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.997464 (E_RNA) where: Base-Base interactions energy: -429.621 where: short stacking energy: -188.487 Base-Backbone interact. energy: -0.867 local terms energy: -216.509762 where: bonds (distance) C4'-P energy: -40.572 bonds (distance) P-C4' energy: -37.792 flat angles C4'-P-C4' energy: -47.674 flat angles P-C4'-P energy: -30.297 tors. eta vs tors. theta energy: -60.175 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: 8, replica: 4 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -618.747837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.747837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.462044 (E_RNA) where: Base-Base interactions energy: -395.047 where: short stacking energy: -166.780 Base-Backbone interact. energy: -0.523 local terms energy: -224.892162 where: bonds (distance) C4'-P energy: -48.212 bonds (distance) P-C4' energy: -43.815 flat angles C4'-P-C4' energy: -46.239 flat angles P-C4'-P energy: -32.454 tors. eta vs tors. theta energy: -54.172 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: 6 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -618.515787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.515787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.940770 (E_RNA) where: Base-Base interactions energy: -418.285 where: short stacking energy: -174.078 Base-Backbone interact. energy: 0.214 local terms energy: -201.869829 where: bonds (distance) C4'-P energy: -33.207 bonds (distance) P-C4' energy: -45.673 flat angles C4'-P-C4' energy: -42.227 flat angles P-C4'-P energy: -27.343 tors. eta vs tors. theta energy: -53.420 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: 10, replica: 2 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -566.443154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.443154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.330091 (E_RNA) where: Base-Base interactions energy: -371.372 where: short stacking energy: -153.347 Base-Backbone interact. energy: -0.527 local terms energy: -195.431417 where: bonds (distance) C4'-P energy: -39.542 bonds (distance) P-C4' energy: -45.359 flat angles C4'-P-C4' energy: -38.740 flat angles P-C4'-P energy: -25.886 tors. eta vs tors. theta energy: -45.905 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: 8 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -828.441404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.441404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.707102 (E_RNA) where: Base-Base interactions energy: -555.411 where: short stacking energy: -250.376 Base-Backbone interact. energy: -0.658 local terms energy: -274.637856 where: bonds (distance) C4'-P energy: -45.549 bonds (distance) P-C4' energy: -51.490 flat angles C4'-P-C4' energy: -55.615 flat angles P-C4'-P energy: -40.799 tors. eta vs tors. theta energy: -81.185 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: 2, replica: 7 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -798.002754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.002754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.256948 (E_RNA) where: Base-Base interactions energy: -549.371 where: short stacking energy: -227.575 Base-Backbone interact. energy: -0.195 local terms energy: -250.690400 where: bonds (distance) C4'-P energy: -48.327 bonds (distance) P-C4' energy: -55.253 flat angles C4'-P-C4' energy: -49.230 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -72.852 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: 3, replica: 3 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -752.620321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.620321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.817218 (E_RNA) where: Base-Base interactions energy: -522.697 where: short stacking energy: -233.733 Base-Backbone interact. energy: -0.129 local terms energy: -230.991497 where: bonds (distance) C4'-P energy: -39.945 bonds (distance) P-C4' energy: -42.116 flat angles C4'-P-C4' energy: -45.388 flat angles P-C4'-P energy: -36.000 tors. eta vs tors. theta energy: -67.542 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: 313 Temperature: 1.050000 Total energy: -775.123049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.123049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.989756 (E_RNA) where: Base-Base interactions energy: -529.067 where: short stacking energy: -214.345 Base-Backbone interact. energy: 0.259 local terms energy: -247.181955 where: bonds (distance) C4'-P energy: -44.660 bonds (distance) P-C4' energy: -38.389 flat angles C4'-P-C4' energy: -52.246 flat angles P-C4'-P energy: -39.438 tors. eta vs tors. theta energy: -72.449 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: 5, replica: 10 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -678.340514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.340514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.677952 (E_RNA) where: Base-Base interactions energy: -455.054 where: short stacking energy: -197.989 Base-Backbone interact. energy: -0.990 local terms energy: -222.633500 where: bonds (distance) C4'-P energy: -40.969 bonds (distance) P-C4' energy: -43.849 flat angles C4'-P-C4' energy: -49.992 flat angles P-C4'-P energy: -32.309 tors. eta vs tors. theta energy: -55.515 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: 5 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -646.721015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.721015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.236935 (E_RNA) where: Base-Base interactions energy: -438.992 where: short stacking energy: -192.190 Base-Backbone interact. energy: -0.156 local terms energy: -208.088429 where: bonds (distance) C4'-P energy: -38.742 bonds (distance) P-C4' energy: -36.555 flat angles C4'-P-C4' energy: -41.298 flat angles P-C4'-P energy: -31.266 tors. eta vs tors. theta energy: -60.227 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -647.032171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.032171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.191415 (E_RNA) where: Base-Base interactions energy: -450.428 where: short stacking energy: -189.709 Base-Backbone interact. energy: -1.673 local terms energy: -197.090514 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -38.730 flat angles C4'-P-C4' energy: -45.006 flat angles P-C4'-P energy: -32.527 tors. eta vs tors. theta energy: -55.390 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: 8, replica: 6 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -622.143830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.143830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.321026 (E_RNA) where: Base-Base interactions energy: -434.269 where: short stacking energy: -183.872 Base-Backbone interact. energy: -0.233 local terms energy: -187.818594 where: bonds (distance) C4'-P energy: -40.085 bonds (distance) P-C4' energy: -33.774 flat angles C4'-P-C4' energy: -41.102 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -46.752 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -590.698528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.698528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.254862 (E_RNA) where: Base-Base interactions energy: -394.131 where: short stacking energy: -166.555 Base-Backbone interact. energy: 1.612 local terms energy: -198.735494 where: bonds (distance) C4'-P energy: -35.437 bonds (distance) P-C4' energy: -43.742 flat angles C4'-P-C4' energy: -39.444 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -54.900 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -582.060098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.060098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.256896 (E_RNA) where: Base-Base interactions energy: -402.418 where: short stacking energy: -157.284 Base-Backbone interact. energy: -1.324 local terms energy: -180.514715 where: bonds (distance) C4'-P energy: -39.697 bonds (distance) P-C4' energy: -46.002 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -15.964 tors. eta vs tors. theta energy: -47.477 Dist. restrs. and SS energy: 2.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -844.992614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.992614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.021182 (E_RNA) where: Base-Base interactions energy: -578.135 where: short stacking energy: -257.037 Base-Backbone interact. energy: -0.348 local terms energy: -267.537816 where: bonds (distance) C4'-P energy: -46.343 bonds (distance) P-C4' energy: -53.580 flat angles C4'-P-C4' energy: -51.085 flat angles P-C4'-P energy: -36.932 tors. eta vs tors. theta energy: -79.598 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: 2, replica: 7 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -789.434439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.434439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.084663 (E_RNA) where: Base-Base interactions energy: -526.552 where: short stacking energy: -244.584 Base-Backbone interact. energy: -4.047 local terms energy: -259.485702 where: bonds (distance) C4'-P energy: -45.181 bonds (distance) P-C4' energy: -46.099 flat angles C4'-P-C4' energy: -48.631 flat angles P-C4'-P energy: -45.130 tors. eta vs tors. theta energy: -74.444 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: 9 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -792.440051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.440051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.039063 (E_RNA) where: Base-Base interactions energy: -546.802 where: short stacking energy: -220.195 Base-Backbone interact. energy: -0.986 local terms energy: -246.251399 where: bonds (distance) C4'-P energy: -43.852 bonds (distance) P-C4' energy: -41.520 flat angles C4'-P-C4' energy: -50.208 flat angles P-C4'-P energy: -34.796 tors. eta vs tors. theta energy: -75.875 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: 4, replica: 3 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -736.711775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.711775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.045124 (E_RNA) where: Base-Base interactions energy: -493.353 where: short stacking energy: -203.686 Base-Backbone interact. energy: -0.382 local terms energy: -243.310061 where: bonds (distance) C4'-P energy: -48.938 bonds (distance) P-C4' energy: -41.997 flat angles C4'-P-C4' energy: -52.512 flat angles P-C4'-P energy: -31.758 tors. eta vs tors. theta energy: -68.105 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -672.614994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.614994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.864187 (E_RNA) where: Base-Base interactions energy: -455.739 where: short stacking energy: -197.308 Base-Backbone interact. energy: -0.630 local terms energy: -217.495762 where: bonds (distance) C4'-P energy: -40.670 bonds (distance) P-C4' energy: -43.103 flat angles C4'-P-C4' energy: -44.301 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -64.538 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: 6, replica: 5 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -651.267392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.267392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.859983 (E_RNA) where: Base-Base interactions energy: -424.280 where: short stacking energy: -177.467 Base-Backbone interact. energy: -0.341 local terms energy: -227.238834 where: bonds (distance) C4'-P energy: -51.739 bonds (distance) P-C4' energy: -40.426 flat angles C4'-P-C4' energy: -46.354 flat angles P-C4'-P energy: -30.531 tors. eta vs tors. theta energy: -58.189 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: 6 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -625.414603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.414603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.175120 (E_RNA) where: Base-Base interactions energy: -418.531 where: short stacking energy: -181.215 Base-Backbone interact. energy: 0.254 local terms energy: -209.898736 where: bonds (distance) C4'-P energy: -35.983 bonds (distance) P-C4' energy: -42.397 flat angles C4'-P-C4' energy: -52.964 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -54.623 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: 1 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -638.991740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.991740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.036708 (E_RNA) where: Base-Base interactions energy: -430.132 where: short stacking energy: -193.283 Base-Backbone interact. energy: -0.899 local terms energy: -210.005826 where: bonds (distance) C4'-P energy: -43.823 bonds (distance) P-C4' energy: -43.944 flat angles C4'-P-C4' energy: -41.404 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -60.817 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: 9, replica: 4 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -602.976351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.976351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.696706 (E_RNA) where: Base-Base interactions energy: -401.496 where: short stacking energy: -186.943 Base-Backbone interact. energy: -0.197 local terms energy: -203.002955 where: bonds (distance) C4'-P energy: -37.816 bonds (distance) P-C4' energy: -42.978 flat angles C4'-P-C4' energy: -45.040 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -52.602 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: 10, replica: 2 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -570.909963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.909963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.207192 (E_RNA) where: Base-Base interactions energy: -388.937 where: short stacking energy: -169.896 Base-Backbone interact. energy: 0.151 local terms energy: -182.420653 where: bonds (distance) C4'-P energy: -41.231 bonds (distance) P-C4' energy: -35.576 flat angles C4'-P-C4' energy: -36.384 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -46.251 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -842.063157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.063157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.148648 (E_RNA) where: Base-Base interactions energy: -570.916 where: short stacking energy: -244.191 Base-Backbone interact. energy: -1.725 local terms energy: -270.507550 where: bonds (distance) C4'-P energy: -48.016 bonds (distance) P-C4' energy: -50.192 flat angles C4'-P-C4' energy: -52.372 flat angles P-C4'-P energy: -42.151 tors. eta vs tors. theta energy: -77.776 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: 2, replica: 7 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -791.149463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.149463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.460586 (E_RNA) where: Base-Base interactions energy: -539.524 where: short stacking energy: -228.911 Base-Backbone interact. energy: -0.324 local terms energy: -252.612329 where: bonds (distance) C4'-P energy: -39.728 bonds (distance) P-C4' energy: -51.331 flat angles C4'-P-C4' energy: -48.507 flat angles P-C4'-P energy: -38.066 tors. eta vs tors. theta energy: -74.980 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: 3, replica: 9 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -785.140843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.140843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.629566 (E_RNA) where: Base-Base interactions energy: -533.155 where: short stacking energy: -216.596 Base-Backbone interact. energy: -0.040 local terms energy: -253.434852 where: bonds (distance) C4'-P energy: -44.183 bonds (distance) P-C4' energy: -46.867 flat angles C4'-P-C4' energy: -49.420 flat angles P-C4'-P energy: -33.087 tors. eta vs tors. theta energy: -79.878 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: 4, replica: 10 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -692.958481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.958481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.138263 (E_RNA) where: Base-Base interactions energy: -457.517 where: short stacking energy: -218.523 Base-Backbone interact. energy: -0.649 local terms energy: -235.971860 where: bonds (distance) C4'-P energy: -40.823 bonds (distance) P-C4' energy: -47.362 flat angles C4'-P-C4' energy: -49.741 flat angles P-C4'-P energy: -28.278 tors. eta vs tors. theta energy: -69.768 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: 5, replica: 3 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -744.453155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.453155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.172159 (E_RNA) where: Base-Base interactions energy: -500.549 where: short stacking energy: -214.331 Base-Backbone interact. energy: -0.236 local terms energy: -246.387119 where: bonds (distance) C4'-P energy: -41.433 bonds (distance) P-C4' energy: -48.676 flat angles C4'-P-C4' energy: -43.768 flat angles P-C4'-P energy: -41.479 tors. eta vs tors. theta energy: -71.032 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: 6, replica: 5 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -650.640075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.640075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.643748 (E_RNA) where: Base-Base interactions energy: -420.972 where: short stacking energy: -189.127 Base-Backbone interact. energy: -0.324 local terms energy: -230.346882 where: bonds (distance) C4'-P energy: -42.228 bonds (distance) P-C4' energy: -49.186 flat angles C4'-P-C4' energy: -50.230 flat angles P-C4'-P energy: -36.571 tors. eta vs tors. theta energy: -52.132 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: 6 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -603.833988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.833988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.989475 (E_RNA) where: Base-Base interactions energy: -396.599 where: short stacking energy: -178.220 Base-Backbone interact. energy: -1.171 local terms energy: -208.219802 where: bonds (distance) C4'-P energy: -36.960 bonds (distance) P-C4' energy: -46.565 flat angles C4'-P-C4' energy: -43.461 flat angles P-C4'-P energy: -29.800 tors. eta vs tors. theta energy: -51.434 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: 8, replica: 1 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -625.696790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.696790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.961197 (E_RNA) where: Base-Base interactions energy: -410.255 where: short stacking energy: -173.114 Base-Backbone interact. energy: -0.728 local terms energy: -215.978394 where: bonds (distance) C4'-P energy: -37.285 bonds (distance) P-C4' energy: -48.517 flat angles C4'-P-C4' energy: -46.870 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -49.711 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: 4 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -575.350347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.350347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.831490 (E_RNA) where: Base-Base interactions energy: -387.617 where: short stacking energy: -186.647 Base-Backbone interact. energy: -0.732 local terms energy: -191.483063 where: bonds (distance) C4'-P energy: -32.248 bonds (distance) P-C4' energy: -39.331 flat angles C4'-P-C4' energy: -38.482 flat angles P-C4'-P energy: -26.385 tors. eta vs tors. theta energy: -55.037 Dist. restrs. and SS energy: 4.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -588.957535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.957535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.622878 (E_RNA) where: Base-Base interactions energy: -389.240 where: short stacking energy: -168.798 Base-Backbone interact. energy: -0.156 local terms energy: -202.226895 where: bonds (distance) C4'-P energy: -45.553 bonds (distance) P-C4' energy: -41.830 flat angles C4'-P-C4' energy: -40.638 flat angles P-C4'-P energy: -27.493 tors. eta vs tors. theta energy: -46.713 Dist. restrs. and SS energy: 2.665 (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: 8 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -834.771281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.771281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.307737 (E_RNA) where: Base-Base interactions energy: -579.863 where: short stacking energy: -249.303 Base-Backbone interact. energy: 0.211 local terms energy: -256.655548 where: bonds (distance) C4'-P energy: -43.149 bonds (distance) P-C4' energy: -52.616 flat angles C4'-P-C4' energy: -53.710 flat angles P-C4'-P energy: -32.578 tors. eta vs tors. theta energy: -74.603 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: 2, replica: 7 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -801.167497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.167497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.687266 (E_RNA) where: Base-Base interactions energy: -551.910 where: short stacking energy: -240.215 Base-Backbone interact. energy: -0.978 local terms energy: -249.799297 where: bonds (distance) C4'-P energy: -46.094 bonds (distance) P-C4' energy: -47.573 flat angles C4'-P-C4' energy: -53.701 flat angles P-C4'-P energy: -28.579 tors. eta vs tors. theta energy: -73.852 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: 9 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -767.716064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.716064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.371076 (E_RNA) where: Base-Base interactions energy: -516.644 where: short stacking energy: -222.863 Base-Backbone interact. energy: -0.447 local terms energy: -252.279927 where: bonds (distance) C4'-P energy: -44.292 bonds (distance) P-C4' energy: -41.964 flat angles C4'-P-C4' energy: -57.667 flat angles P-C4'-P energy: -35.201 tors. eta vs tors. theta energy: -73.155 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: 4, replica: 10 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -678.957645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.957645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.239857 (E_RNA) where: Base-Base interactions energy: -443.426 where: short stacking energy: -200.454 Base-Backbone interact. energy: -0.078 local terms energy: -236.735708 where: bonds (distance) C4'-P energy: -41.448 bonds (distance) P-C4' energy: -49.389 flat angles C4'-P-C4' energy: -49.400 flat angles P-C4'-P energy: -30.096 tors. eta vs tors. theta energy: -66.402 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: 5, replica: 3 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -716.340853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.340853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.763777 (E_RNA) where: Base-Base interactions energy: -489.866 where: short stacking energy: -203.800 Base-Backbone interact. energy: -0.430 local terms energy: -227.467556 where: bonds (distance) C4'-P energy: -43.646 bonds (distance) P-C4' energy: -48.559 flat angles C4'-P-C4' energy: -48.775 flat angles P-C4'-P energy: -26.252 tors. eta vs tors. theta energy: -60.235 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: 5 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -638.567471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.567471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.243148 (E_RNA) where: Base-Base interactions energy: -426.273 where: short stacking energy: -191.911 Base-Backbone interact. energy: -0.681 local terms energy: -212.288780 where: bonds (distance) C4'-P energy: -45.243 bonds (distance) P-C4' energy: -50.266 flat angles C4'-P-C4' energy: -50.270 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -48.851 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: 7, replica: 1 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -628.197005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.197005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.861542 (E_RNA) where: Base-Base interactions energy: -425.638 where: short stacking energy: -194.988 Base-Backbone interact. energy: -1.019 local terms energy: -203.203857 where: bonds (distance) C4'-P energy: -39.785 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -48.098 flat angles P-C4'-P energy: -30.472 tors. eta vs tors. theta energy: -59.404 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: 316 Temperature: 1.250000 Total energy: -619.327403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.327403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.747698 (E_RNA) where: Base-Base interactions energy: -418.031 where: short stacking energy: -177.641 Base-Backbone interact. energy: -1.621 local terms energy: -202.095112 where: bonds (distance) C4'-P energy: -32.559 bonds (distance) P-C4' energy: -42.099 flat angles C4'-P-C4' energy: -43.690 flat angles P-C4'-P energy: -32.471 tors. eta vs tors. theta energy: -51.276 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: 9, replica: 4 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -575.738933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.738933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.003125 (E_RNA) where: Base-Base interactions energy: -386.775 where: short stacking energy: -160.040 Base-Backbone interact. energy: -0.874 local terms energy: -189.353958 where: bonds (distance) C4'-P energy: -35.443 bonds (distance) P-C4' energy: -43.244 flat angles C4'-P-C4' energy: -45.099 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -41.154 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: 10, replica: 2 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -539.997512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.997512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.673327 (E_RNA) where: Base-Base interactions energy: -384.689 where: short stacking energy: -154.987 Base-Backbone interact. energy: 2.038 local terms energy: -160.022184 where: bonds (distance) C4'-P energy: -33.950 bonds (distance) P-C4' energy: -32.747 flat angles C4'-P-C4' energy: -39.583 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -35.678 Dist. restrs. and SS energy: 2.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -827.952643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.952643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.521494 (E_RNA) where: Base-Base interactions energy: -564.491 where: short stacking energy: -247.064 Base-Backbone interact. energy: -0.639 local terms energy: -263.391433 where: bonds (distance) C4'-P energy: -46.490 bonds (distance) P-C4' energy: -46.423 flat angles C4'-P-C4' energy: -52.567 flat angles P-C4'-P energy: -39.735 tors. eta vs tors. theta energy: -78.177 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -805.203765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.203765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.203135 (E_RNA) where: Base-Base interactions energy: -548.102 where: short stacking energy: -235.160 Base-Backbone interact. energy: -0.036 local terms energy: -259.064653 where: bonds (distance) C4'-P energy: -45.637 bonds (distance) P-C4' energy: -51.668 flat angles C4'-P-C4' energy: -53.679 flat angles P-C4'-P energy: -34.435 tors. eta vs tors. theta energy: -73.645 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: 3, replica: 9 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -783.924520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.924520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.156436 (E_RNA) where: Base-Base interactions energy: -526.724 where: short stacking energy: -217.730 Base-Backbone interact. energy: -1.622 local terms energy: -255.810857 where: bonds (distance) C4'-P energy: -44.609 bonds (distance) P-C4' energy: -48.685 flat angles C4'-P-C4' energy: -50.857 flat angles P-C4'-P energy: -41.499 tors. eta vs tors. theta energy: -70.160 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -744.617203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.617203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.811211 (E_RNA) where: Base-Base interactions energy: -507.732 where: short stacking energy: -211.477 Base-Backbone interact. energy: 0.259 local terms energy: -237.337869 where: bonds (distance) C4'-P energy: -39.536 bonds (distance) P-C4' energy: -40.931 flat angles C4'-P-C4' energy: -55.906 flat angles P-C4'-P energy: -33.697 tors. eta vs tors. theta energy: -67.269 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -667.523525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.523525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.797034 (E_RNA) where: Base-Base interactions energy: -438.955 where: short stacking energy: -194.782 Base-Backbone interact. energy: -0.313 local terms energy: -228.528892 where: bonds (distance) C4'-P energy: -51.311 bonds (distance) P-C4' energy: -45.573 flat angles C4'-P-C4' energy: -49.212 flat angles P-C4'-P energy: -29.730 tors. eta vs tors. theta energy: -52.704 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: 6, replica: 1 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -635.562860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.562860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.550222 (E_RNA) where: Base-Base interactions energy: -408.986 where: short stacking energy: -183.611 Base-Backbone interact. energy: -0.626 local terms energy: -229.938248 where: bonds (distance) C4'-P energy: -47.537 bonds (distance) P-C4' energy: -43.465 flat angles C4'-P-C4' energy: -42.292 flat angles P-C4'-P energy: -34.715 tors. eta vs tors. theta energy: -61.929 Dist. restrs. and SS energy: 3.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -632.684676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.684676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.082961 (E_RNA) where: Base-Base interactions energy: -429.202 where: short stacking energy: -182.369 Base-Backbone interact. energy: 0.685 local terms energy: -206.565740 where: bonds (distance) C4'-P energy: -48.439 bonds (distance) P-C4' energy: -39.619 flat angles C4'-P-C4' energy: -45.929 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -49.911 Dist. restrs. and SS energy: 2.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -592.353554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.353554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.949460 (E_RNA) where: Base-Base interactions energy: -396.813 where: short stacking energy: -174.206 Base-Backbone interact. energy: -1.492 local terms energy: -194.645215 where: bonds (distance) C4'-P energy: -37.986 bonds (distance) P-C4' energy: -43.741 flat angles C4'-P-C4' energy: -37.630 flat angles P-C4'-P energy: -34.159 tors. eta vs tors. theta energy: -41.130 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: 9, replica: 6 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -603.640197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.640197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.419319 (E_RNA) where: Base-Base interactions energy: -401.627 where: short stacking energy: -173.576 Base-Backbone interact. energy: -0.938 local terms energy: -201.855210 where: bonds (distance) C4'-P energy: -36.151 bonds (distance) P-C4' energy: -41.606 flat angles C4'-P-C4' energy: -41.201 flat angles P-C4'-P energy: -31.654 tors. eta vs tors. theta energy: -51.243 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: 10, replica: 2 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -579.455667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.455667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.007362 (E_RNA) where: Base-Base interactions energy: -392.078 where: short stacking energy: -167.399 Base-Backbone interact. energy: -0.043 local terms energy: -189.886226 where: bonds (distance) C4'-P energy: -29.240 bonds (distance) P-C4' energy: -40.103 flat angles C4'-P-C4' energy: -42.452 flat angles P-C4'-P energy: -29.246 tors. eta vs tors. theta energy: -48.846 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: 1, replica: 8 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -827.029661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.029661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.294904 (E_RNA) where: Base-Base interactions energy: -567.176 where: short stacking energy: -242.818 Base-Backbone interact. energy: -0.052 local terms energy: -260.066877 where: bonds (distance) C4'-P energy: -45.418 bonds (distance) P-C4' energy: -49.294 flat angles C4'-P-C4' energy: -49.928 flat angles P-C4'-P energy: -34.778 tors. eta vs tors. theta energy: -80.650 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -802.179776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.179776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.056571 (E_RNA) where: Base-Base interactions energy: -537.576 where: short stacking energy: -227.566 Base-Backbone interact. energy: -0.227 local terms energy: -265.253947 where: bonds (distance) C4'-P energy: -50.698 bonds (distance) P-C4' energy: -54.006 flat angles C4'-P-C4' energy: -50.794 flat angles P-C4'-P energy: -41.205 tors. eta vs tors. theta energy: -68.551 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: 3, replica: 3 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -778.902707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.902707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.064734 (E_RNA) where: Base-Base interactions energy: -522.921 where: short stacking energy: -219.318 Base-Backbone interact. energy: -1.061 local terms energy: -256.082019 where: bonds (distance) C4'-P energy: -40.995 bonds (distance) P-C4' energy: -48.553 flat angles C4'-P-C4' energy: -56.020 flat angles P-C4'-P energy: -33.209 tors. eta vs tors. theta energy: -77.305 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: 9 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -762.868986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.868986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.020071 (E_RNA) where: Base-Base interactions energy: -518.502 where: short stacking energy: -224.163 Base-Backbone interact. energy: -0.322 local terms energy: -245.196074 where: bonds (distance) C4'-P energy: -41.584 bonds (distance) P-C4' energy: -47.030 flat angles C4'-P-C4' energy: -52.427 flat angles P-C4'-P energy: -31.566 tors. eta vs tors. theta energy: -72.589 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: 5, replica: 10 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -660.942123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.942123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.798355 (E_RNA) where: Base-Base interactions energy: -443.110 where: short stacking energy: -190.514 Base-Backbone interact. energy: 1.840 local terms energy: -220.528845 where: bonds (distance) C4'-P energy: -38.123 bonds (distance) P-C4' energy: -50.640 flat angles C4'-P-C4' energy: -48.473 flat angles P-C4'-P energy: -26.298 tors. eta vs tors. theta energy: -56.993 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -634.581333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.581333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.114003 (E_RNA) where: Base-Base interactions energy: -420.186 where: short stacking energy: -186.562 Base-Backbone interact. energy: -0.603 local terms energy: -216.325259 where: bonds (distance) C4'-P energy: -35.002 bonds (distance) P-C4' energy: -49.269 flat angles C4'-P-C4' energy: -46.108 flat angles P-C4'-P energy: -26.865 tors. eta vs tors. theta energy: -59.082 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: 7, replica: 5 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -637.022355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.022355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.643227 (E_RNA) where: Base-Base interactions energy: -435.133 where: short stacking energy: -193.227 Base-Backbone interact. energy: 4.465 local terms energy: -206.975366 where: bonds (distance) C4'-P energy: -36.990 bonds (distance) P-C4' energy: -40.011 flat angles C4'-P-C4' energy: -46.650 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -60.586 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -617.528909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.528909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.457050 (E_RNA) where: Base-Base interactions energy: -421.912 where: short stacking energy: -189.687 Base-Backbone interact. energy: -0.422 local terms energy: -196.122435 where: bonds (distance) C4'-P energy: -33.808 bonds (distance) P-C4' energy: -41.149 flat angles C4'-P-C4' energy: -42.661 flat angles P-C4'-P energy: -28.576 tors. eta vs tors. theta energy: -49.928 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -600.216746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.216746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.788280 (E_RNA) where: Base-Base interactions energy: -392.506 where: short stacking energy: -176.468 Base-Backbone interact. energy: -1.936 local terms energy: -207.346349 where: bonds (distance) C4'-P energy: -39.579 bonds (distance) P-C4' energy: -45.258 flat angles C4'-P-C4' energy: -42.234 flat angles P-C4'-P energy: -30.767 tors. eta vs tors. theta energy: -49.508 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: 10, replica: 6 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -579.274934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.274934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.473117 (E_RNA) where: Base-Base interactions energy: -383.892 where: short stacking energy: -158.746 Base-Backbone interact. energy: -0.153 local terms energy: -196.428509 where: bonds (distance) C4'-P energy: -41.181 bonds (distance) P-C4' energy: -33.444 flat angles C4'-P-C4' energy: -44.828 flat angles P-C4'-P energy: -29.342 tors. eta vs tors. theta energy: -47.633 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: 1, replica: 8 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -843.244606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.244606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.112804 (E_RNA) where: Base-Base interactions energy: -573.768 where: short stacking energy: -236.753 Base-Backbone interact. energy: 0.815 local terms energy: -271.159482 where: bonds (distance) C4'-P energy: -47.773 bonds (distance) P-C4' energy: -51.233 flat angles C4'-P-C4' energy: -50.881 flat angles P-C4'-P energy: -41.642 tors. eta vs tors. theta energy: -79.630 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: 7 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -789.454147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.454147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.881498 (E_RNA) where: Base-Base interactions energy: -540.622 where: short stacking energy: -220.965 Base-Backbone interact. energy: -1.055 local terms energy: -248.204135 where: bonds (distance) C4'-P energy: -49.107 bonds (distance) P-C4' energy: -52.359 flat angles C4'-P-C4' energy: -48.255 flat angles P-C4'-P energy: -31.392 tors. eta vs tors. theta energy: -67.093 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: 3 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -756.443529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.443529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.866667 (E_RNA) where: Base-Base interactions energy: -517.625 where: short stacking energy: -217.998 Base-Backbone interact. energy: -0.208 local terms energy: -240.034050 where: bonds (distance) C4'-P energy: -38.952 bonds (distance) P-C4' energy: -44.588 flat angles C4'-P-C4' energy: -49.986 flat angles P-C4'-P energy: -42.596 tors. eta vs tors. theta energy: -63.913 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: 9 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -802.584514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.584514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.675566 (E_RNA) where: Base-Base interactions energy: -561.913 where: short stacking energy: -235.329 Base-Backbone interact. energy: -0.544 local terms energy: -242.218527 where: bonds (distance) C4'-P energy: -38.968 bonds (distance) P-C4' energy: -44.234 flat angles C4'-P-C4' energy: -51.364 flat angles P-C4'-P energy: -31.955 tors. eta vs tors. theta energy: -75.697 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: 5, replica: 10 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -667.428217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.428217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.373740 (E_RNA) where: Base-Base interactions energy: -457.497 where: short stacking energy: -208.061 Base-Backbone interact. energy: -0.473 local terms energy: -210.403721 where: bonds (distance) C4'-P energy: -41.741 bonds (distance) P-C4' energy: -42.366 flat angles C4'-P-C4' energy: -42.107 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: -58.965 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: 6, replica: 1 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -634.046976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.046976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.123444 (E_RNA) where: Base-Base interactions energy: -431.637 where: short stacking energy: -186.240 Base-Backbone interact. energy: -1.945 local terms energy: -201.542209 where: bonds (distance) C4'-P energy: -38.876 bonds (distance) P-C4' energy: -44.499 flat angles C4'-P-C4' energy: -46.050 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -50.639 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: 5 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -629.261330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.261330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.432463 (E_RNA) where: Base-Base interactions energy: -420.081 where: short stacking energy: -178.216 Base-Backbone interact. energy: -0.699 local terms energy: -210.652288 where: bonds (distance) C4'-P energy: -39.819 bonds (distance) P-C4' energy: -42.185 flat angles C4'-P-C4' energy: -46.047 flat angles P-C4'-P energy: -33.870 tors. eta vs tors. theta energy: -48.731 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: 8, replica: 2 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -600.741424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.741424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.676256 (E_RNA) where: Base-Base interactions energy: -418.578 where: short stacking energy: -165.007 Base-Backbone interact. energy: 0.992 local terms energy: -186.090710 where: bonds (distance) C4'-P energy: -27.980 bonds (distance) P-C4' energy: -41.515 flat angles C4'-P-C4' energy: -42.016 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -52.069 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: 9, replica: 4 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -590.801906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.801906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.628339 (E_RNA) where: Base-Base interactions energy: -410.029 where: short stacking energy: -171.893 Base-Backbone interact. energy: -1.246 local terms energy: -181.353400 where: bonds (distance) C4'-P energy: -33.040 bonds (distance) P-C4' energy: -43.009 flat angles C4'-P-C4' energy: -34.998 flat angles P-C4'-P energy: -25.792 tors. eta vs tors. theta energy: -44.514 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: 10, replica: 6 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -627.402994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.402994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.560921 (E_RNA) where: Base-Base interactions energy: -411.710 where: short stacking energy: -190.149 Base-Backbone interact. energy: -0.408 local terms energy: -216.443574 where: bonds (distance) C4'-P energy: -49.594 bonds (distance) P-C4' energy: -36.619 flat angles C4'-P-C4' energy: -45.131 flat angles P-C4'-P energy: -27.231 tors. eta vs tors. theta energy: -57.869 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -845.859569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.859569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.157097 (E_RNA) where: Base-Base interactions energy: -576.789 where: short stacking energy: -250.294 Base-Backbone interact. energy: -0.051 local terms energy: -270.317525 where: bonds (distance) C4'-P energy: -50.079 bonds (distance) P-C4' energy: -47.287 flat angles C4'-P-C4' energy: -51.282 flat angles P-C4'-P energy: -42.397 tors. eta vs tors. theta energy: -79.272 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: 2, replica: 7 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -804.904804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.904804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.970268 (E_RNA) where: Base-Base interactions energy: -551.184 where: short stacking energy: -242.690 Base-Backbone interact. energy: -0.091 local terms energy: -255.695417 where: bonds (distance) C4'-P energy: -45.088 bonds (distance) P-C4' energy: -49.235 flat angles C4'-P-C4' energy: -48.497 flat angles P-C4'-P energy: -36.688 tors. eta vs tors. theta energy: -76.187 Dist. restrs. and SS energy: 2.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -813.008056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.008056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.712763 (E_RNA) where: Base-Base interactions energy: -561.892 where: short stacking energy: -241.364 Base-Backbone interact. energy: -0.268 local terms energy: -251.552674 where: bonds (distance) C4'-P energy: -48.349 bonds (distance) P-C4' energy: -44.686 flat angles C4'-P-C4' energy: -50.911 flat angles P-C4'-P energy: -31.484 tors. eta vs tors. theta energy: -76.122 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: 4, replica: 3 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -749.271914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.271914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.864793 (E_RNA) where: Base-Base interactions energy: -514.902 where: short stacking energy: -207.853 Base-Backbone interact. energy: -0.209 local terms energy: -235.754006 where: bonds (distance) C4'-P energy: -40.709 bonds (distance) P-C4' energy: -39.817 flat angles C4'-P-C4' energy: -47.866 flat angles P-C4'-P energy: -37.483 tors. eta vs tors. theta energy: -69.880 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: 5, replica: 1 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -657.963218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.963218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.893854 (E_RNA) where: Base-Base interactions energy: -428.226 where: short stacking energy: -188.408 Base-Backbone interact. energy: -0.349 local terms energy: -230.319450 where: bonds (distance) C4'-P energy: -47.021 bonds (distance) P-C4' energy: -36.775 flat angles C4'-P-C4' energy: -46.814 flat angles P-C4'-P energy: -39.211 tors. eta vs tors. theta energy: -60.498 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: 6, replica: 10 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -641.701577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.701577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.102857 (E_RNA) where: Base-Base interactions energy: -418.610 where: short stacking energy: -182.015 Base-Backbone interact. energy: 0.993 local terms energy: -225.485149 where: bonds (distance) C4'-P energy: -34.285 bonds (distance) P-C4' energy: -48.625 flat angles C4'-P-C4' energy: -50.343 flat angles P-C4'-P energy: -40.231 tors. eta vs tors. theta energy: -52.000 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: 7, replica: 5 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -640.257390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.257390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.189181 (E_RNA) where: Base-Base interactions energy: -439.879 where: short stacking energy: -191.094 Base-Backbone interact. energy: 1.914 local terms energy: -203.224393 where: bonds (distance) C4'-P energy: -36.459 bonds (distance) P-C4' energy: -45.924 flat angles C4'-P-C4' energy: -39.720 flat angles P-C4'-P energy: -28.322 tors. eta vs tors. theta energy: -52.799 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: 8, replica: 2 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -620.635745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.635745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.968047 (E_RNA) where: Base-Base interactions energy: -438.903 where: short stacking energy: -183.614 Base-Backbone interact. energy: -1.072 local terms energy: -181.993023 where: bonds (distance) C4'-P energy: -40.159 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -38.598 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -54.999 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: 9, replica: 6 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -612.544659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.544659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.948993 (E_RNA) where: Base-Base interactions energy: -404.293 where: short stacking energy: -175.450 Base-Backbone interact. energy: -1.192 local terms energy: -209.464228 where: bonds (distance) C4'-P energy: -47.444 bonds (distance) P-C4' energy: -48.327 flat angles C4'-P-C4' energy: -46.995 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -43.450 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: 10, replica: 4 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -579.396842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.396842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.553426 (E_RNA) where: Base-Base interactions energy: -367.589 where: short stacking energy: -158.700 Base-Backbone interact. energy: -0.533 local terms energy: -213.431857 where: bonds (distance) C4'-P energy: -46.345 bonds (distance) P-C4' energy: -44.984 flat angles C4'-P-C4' energy: -46.973 flat angles P-C4'-P energy: -37.321 tors. eta vs tors. theta energy: -37.810 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: 8 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -832.345173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.345173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.732969 (E_RNA) where: Base-Base interactions energy: -561.004 where: short stacking energy: -231.693 Base-Backbone interact. energy: -0.978 local terms energy: -271.751112 where: bonds (distance) C4'-P energy: -52.604 bonds (distance) P-C4' energy: -48.359 flat angles C4'-P-C4' energy: -56.817 flat angles P-C4'-P energy: -38.389 tors. eta vs tors. theta energy: -75.581 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -824.745004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.745004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.671388 (E_RNA) where: Base-Base interactions energy: -573.223 where: short stacking energy: -241.393 Base-Backbone interact. energy: 0.775 local terms energy: -254.223951 where: bonds (distance) C4'-P energy: -46.712 bonds (distance) P-C4' energy: -38.714 flat angles C4'-P-C4' energy: -51.270 flat angles P-C4'-P energy: -36.205 tors. eta vs tors. theta energy: -81.322 Dist. restrs. and SS energy: 1.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -778.504668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.504668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.508923 (E_RNA) where: Base-Base interactions energy: -528.031 where: short stacking energy: -230.278 Base-Backbone interact. energy: -0.021 local terms energy: -251.457158 where: bonds (distance) C4'-P energy: -45.985 bonds (distance) P-C4' energy: -50.757 flat angles C4'-P-C4' energy: -51.026 flat angles P-C4'-P energy: -31.794 tors. eta vs tors. theta energy: -71.896 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: 3 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -741.653437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.653437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.031289 (E_RNA) where: Base-Base interactions energy: -515.328 where: short stacking energy: -214.950 Base-Backbone interact. energy: -1.087 local terms energy: -226.616676 where: bonds (distance) C4'-P energy: -39.881 bonds (distance) P-C4' energy: -43.582 flat angles C4'-P-C4' energy: -52.014 flat angles P-C4'-P energy: -32.703 tors. eta vs tors. theta energy: -58.436 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: 1 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -644.822820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.822820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.092692 (E_RNA) where: Base-Base interactions energy: -444.812 where: short stacking energy: -188.922 Base-Backbone interact. energy: 2.147 local terms energy: -202.427904 where: bonds (distance) C4'-P energy: -36.170 bonds (distance) P-C4' energy: -38.629 flat angles C4'-P-C4' energy: -47.255 flat angles P-C4'-P energy: -35.143 tors. eta vs tors. theta energy: -45.232 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -645.795689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.795689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.910246 (E_RNA) where: Base-Base interactions energy: -421.144 where: short stacking energy: -182.197 Base-Backbone interact. energy: -2.390 local terms energy: -223.376145 where: bonds (distance) C4'-P energy: -41.021 bonds (distance) P-C4' energy: -49.875 flat angles C4'-P-C4' energy: -53.128 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -57.335 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: 7, replica: 10 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -631.194297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.194297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.695303 (E_RNA) where: Base-Base interactions energy: -430.309 where: short stacking energy: -169.265 Base-Backbone interact. energy: 0.777 local terms energy: -202.163394 where: bonds (distance) C4'-P energy: -45.423 bonds (distance) P-C4' energy: -44.249 flat angles C4'-P-C4' energy: -33.729 flat angles P-C4'-P energy: -28.459 tors. eta vs tors. theta energy: -50.303 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -636.552362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.552362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.722825 (E_RNA) where: Base-Base interactions energy: -429.954 where: short stacking energy: -199.038 Base-Backbone interact. energy: 0.848 local terms energy: -210.616676 where: bonds (distance) C4'-P energy: -45.270 bonds (distance) P-C4' energy: -37.574 flat angles C4'-P-C4' energy: -42.492 flat angles P-C4'-P energy: -27.960 tors. eta vs tors. theta energy: -57.321 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: 9, replica: 6 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -588.482124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.482124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.466644 (E_RNA) where: Base-Base interactions energy: -394.361 where: short stacking energy: -180.316 Base-Backbone interact. energy: -0.008 local terms energy: -195.098178 where: bonds (distance) C4'-P energy: -27.996 bonds (distance) P-C4' energy: -45.469 flat angles C4'-P-C4' energy: -47.324 flat angles P-C4'-P energy: -30.618 tors. eta vs tors. theta energy: -43.692 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: 10, replica: 4 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -569.695518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.695518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.771907 (E_RNA) where: Base-Base interactions energy: -383.096 where: short stacking energy: -158.022 Base-Backbone interact. energy: -0.476 local terms energy: -188.199445 where: bonds (distance) C4'-P energy: -43.819 bonds (distance) P-C4' energy: -33.130 flat angles C4'-P-C4' energy: -34.890 flat angles P-C4'-P energy: -29.842 tors. eta vs tors. theta energy: -46.519 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: 9 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -836.275052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.275052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.926370 (E_RNA) where: Base-Base interactions energy: -566.773 where: short stacking energy: -246.999 Base-Backbone interact. energy: 0.222 local terms energy: -270.374747 where: bonds (distance) C4'-P energy: -45.484 bonds (distance) P-C4' energy: -48.572 flat angles C4'-P-C4' energy: -58.774 flat angles P-C4'-P energy: -36.993 tors. eta vs tors. theta energy: -80.551 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: 2, replica: 8 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -830.171006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.171006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.739504 (E_RNA) where: Base-Base interactions energy: -560.957 where: short stacking energy: -236.329 Base-Backbone interact. energy: -2.382 local terms energy: -267.400009 where: bonds (distance) C4'-P energy: -42.214 bonds (distance) P-C4' energy: -47.600 flat angles C4'-P-C4' energy: -53.602 flat angles P-C4'-P energy: -43.430 tors. eta vs tors. theta energy: -80.553 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: 7 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -780.667594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.667594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.474209 (E_RNA) where: Base-Base interactions energy: -515.694 where: short stacking energy: -226.150 Base-Backbone interact. energy: -2.208 local terms energy: -263.571684 where: bonds (distance) C4'-P energy: -49.530 bonds (distance) P-C4' energy: -45.969 flat angles C4'-P-C4' energy: -58.660 flat angles P-C4'-P energy: -36.382 tors. eta vs tors. theta energy: -73.031 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -705.186920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.186920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.530661 (E_RNA) where: Base-Base interactions energy: -472.113 where: short stacking energy: -209.529 Base-Backbone interact. energy: -0.555 local terms energy: -233.862799 where: bonds (distance) C4'-P energy: -36.292 bonds (distance) P-C4' energy: -47.841 flat angles C4'-P-C4' energy: -54.109 flat angles P-C4'-P energy: -33.162 tors. eta vs tors. theta energy: -62.460 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: 5, replica: 5 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -690.749153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.749153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.305866 (E_RNA) where: Base-Base interactions energy: -462.583 where: short stacking energy: -190.386 Base-Backbone interact. energy: -0.462 local terms energy: -230.261042 where: bonds (distance) C4'-P energy: -43.022 bonds (distance) P-C4' energy: -41.315 flat angles C4'-P-C4' energy: -50.913 flat angles P-C4'-P energy: -31.730 tors. eta vs tors. theta energy: -63.282 Dist. restrs. and SS energy: 2.557 (S_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: 322 Temperature: 1.150000 Total energy: -643.072435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.072435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.846439 (E_RNA) where: Base-Base interactions energy: -422.293 where: short stacking energy: -180.270 Base-Backbone interact. energy: 1.772 local terms energy: -223.324848 where: bonds (distance) C4'-P energy: -49.351 bonds (distance) P-C4' energy: -45.550 flat angles C4'-P-C4' energy: -50.235 flat angles P-C4'-P energy: -29.190 tors. eta vs tors. theta energy: -48.999 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -637.361163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.361163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.033605 (E_RNA) where: Base-Base interactions energy: -427.011 where: short stacking energy: -180.488 Base-Backbone interact. energy: -0.189 local terms energy: -210.833521 where: bonds (distance) C4'-P energy: -41.970 bonds (distance) P-C4' energy: -42.438 flat angles C4'-P-C4' energy: -46.424 flat angles P-C4'-P energy: -27.565 tors. eta vs tors. theta energy: -52.437 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: 8, replica: 2 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -617.363633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.363633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.481695 (E_RNA) where: Base-Base interactions energy: -408.989 where: short stacking energy: -179.434 Base-Backbone interact. energy: 3.329 local terms energy: -214.821626 where: bonds (distance) C4'-P energy: -46.910 bonds (distance) P-C4' energy: -39.605 flat angles C4'-P-C4' energy: -41.985 flat angles P-C4'-P energy: -29.485 tors. eta vs tors. theta energy: -56.837 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: 9, replica: 6 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -580.883140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.883140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.722239 (E_RNA) where: Base-Base interactions energy: -399.277 where: short stacking energy: -165.800 Base-Backbone interact. energy: -1.442 local terms energy: -181.003031 where: bonds (distance) C4'-P energy: -38.894 bonds (distance) P-C4' energy: -41.307 flat angles C4'-P-C4' energy: -36.241 flat angles P-C4'-P energy: -27.445 tors. eta vs tors. theta energy: -37.116 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: 10, replica: 4 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -581.817153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.817153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.666565 (E_RNA) where: Base-Base interactions energy: -376.100 where: short stacking energy: -166.537 Base-Backbone interact. energy: -1.514 local terms energy: -206.052868 where: bonds (distance) C4'-P energy: -42.239 bonds (distance) P-C4' energy: -45.764 flat angles C4'-P-C4' energy: -42.049 flat angles P-C4'-P energy: -26.837 tors. eta vs tors. theta energy: -49.165 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: 1, replica: 9 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -826.759465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.759465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.380447 (E_RNA) where: Base-Base interactions energy: -566.811 where: short stacking energy: -240.083 Base-Backbone interact. energy: -1.305 local terms energy: -260.264956 where: bonds (distance) C4'-P energy: -53.323 bonds (distance) P-C4' energy: -51.596 flat angles C4'-P-C4' energy: -53.626 flat angles P-C4'-P energy: -26.846 tors. eta vs tors. theta energy: -74.874 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: 2, replica: 8 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -836.614395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.614395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.951144 (E_RNA) where: Base-Base interactions energy: -574.328 where: short stacking energy: -246.270 Base-Backbone interact. energy: -0.515 local terms energy: -263.108794 where: bonds (distance) C4'-P energy: -48.434 bonds (distance) P-C4' energy: -48.444 flat angles C4'-P-C4' energy: -53.320 flat angles P-C4'-P energy: -33.435 tors. eta vs tors. theta energy: -79.475 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: 3, replica: 7 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -782.329135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.329135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.382142 (E_RNA) where: Base-Base interactions energy: -542.654 where: short stacking energy: -223.881 Base-Backbone interact. energy: -0.131 local terms energy: -240.596773 where: bonds (distance) C4'-P energy: -52.842 bonds (distance) P-C4' energy: -42.051 flat angles C4'-P-C4' energy: -44.013 flat angles P-C4'-P energy: -36.399 tors. eta vs tors. theta energy: -65.292 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: 4, replica: 3 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -718.615515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.615515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.363599 (E_RNA) where: Base-Base interactions energy: -475.957 where: short stacking energy: -204.233 Base-Backbone interact. energy: -0.682 local terms energy: -243.724682 where: bonds (distance) C4'-P energy: -50.427 bonds (distance) P-C4' energy: -43.833 flat angles C4'-P-C4' energy: -49.468 flat angles P-C4'-P energy: -30.949 tors. eta vs tors. theta energy: -69.048 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: 5, replica: 5 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -673.056866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.056866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.773373 (E_RNA) where: Base-Base interactions energy: -453.002 where: short stacking energy: -195.962 Base-Backbone interact. energy: -1.064 local terms energy: -219.707778 where: bonds (distance) C4'-P energy: -41.710 bonds (distance) P-C4' energy: -43.104 flat angles C4'-P-C4' energy: -45.722 flat angles P-C4'-P energy: -29.049 tors. eta vs tors. theta energy: -60.122 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: 6, replica: 1 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -658.748822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.748822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.303018 (E_RNA) where: Base-Base interactions energy: -436.382 where: short stacking energy: -199.071 Base-Backbone interact. energy: 0.041 local terms energy: -223.962248 where: bonds (distance) C4'-P energy: -31.895 bonds (distance) P-C4' energy: -49.463 flat angles C4'-P-C4' energy: -48.106 flat angles P-C4'-P energy: -28.397 tors. eta vs tors. theta energy: -66.101 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: 7, replica: 10 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -612.660382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.660382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.626809 (E_RNA) where: Base-Base interactions energy: -402.963 where: short stacking energy: -146.702 Base-Backbone interact. energy: -0.525 local terms energy: -210.139472 where: bonds (distance) C4'-P energy: -37.084 bonds (distance) P-C4' energy: -46.689 flat angles C4'-P-C4' energy: -48.927 flat angles P-C4'-P energy: -27.447 tors. eta vs tors. theta energy: -49.992 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: 8, replica: 2 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -622.154137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.154137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.031823 (E_RNA) where: Base-Base interactions energy: -414.469 where: short stacking energy: -182.081 Base-Backbone interact. energy: -1.219 local terms energy: -208.343316 where: bonds (distance) C4'-P energy: -42.133 bonds (distance) P-C4' energy: -44.579 flat angles C4'-P-C4' energy: -42.800 flat angles P-C4'-P energy: -27.122 tors. eta vs tors. theta energy: -51.709 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: 6 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -565.622724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.622724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.610566 (E_RNA) where: Base-Base interactions energy: -396.009 where: short stacking energy: -149.795 Base-Backbone interact. energy: -0.860 local terms energy: -171.741149 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -34.386 flat angles C4'-P-C4' energy: -39.544 flat angles P-C4'-P energy: -28.472 tors. eta vs tors. theta energy: -43.995 Dist. restrs. and SS energy: 2.988 (S_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: 323 Temperature: 1.350000 Total energy: -583.655771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.655771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.763158 (E_RNA) where: Base-Base interactions energy: -389.958 where: short stacking energy: -160.821 Base-Backbone interact. energy: 0.475 local terms energy: -196.280776 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -43.076 flat angles C4'-P-C4' energy: -44.580 flat angles P-C4'-P energy: -36.452 tors. eta vs tors. theta energy: -48.770 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: 1, replica: 9 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -832.543799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.543799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.032734 (E_RNA) where: Base-Base interactions energy: -572.565 where: short stacking energy: -239.222 Base-Backbone interact. energy: -1.757 local terms energy: -258.710527 where: bonds (distance) C4'-P energy: -46.286 bonds (distance) P-C4' energy: -46.894 flat angles C4'-P-C4' energy: -51.304 flat angles P-C4'-P energy: -39.628 tors. eta vs tors. theta energy: -74.598 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -815.665271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.665271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.827262 (E_RNA) where: Base-Base interactions energy: -563.445 where: short stacking energy: -217.351 Base-Backbone interact. energy: 1.956 local terms energy: -255.338373 where: bonds (distance) C4'-P energy: -45.879 bonds (distance) P-C4' energy: -43.256 flat angles C4'-P-C4' energy: -50.532 flat angles P-C4'-P energy: -37.198 tors. eta vs tors. theta energy: -78.473 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -783.437319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.437319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.736353 (E_RNA) where: Base-Base interactions energy: -544.858 where: short stacking energy: -231.973 Base-Backbone interact. energy: -1.175 local terms energy: -237.703568 where: bonds (distance) C4'-P energy: -35.365 bonds (distance) P-C4' energy: -50.685 flat angles C4'-P-C4' energy: -47.786 flat angles P-C4'-P energy: -31.642 tors. eta vs tors. theta energy: -72.226 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -728.350888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.350888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.275683 (E_RNA) where: Base-Base interactions energy: -475.630 where: short stacking energy: -201.340 Base-Backbone interact. energy: -0.938 local terms energy: -252.707971 where: bonds (distance) C4'-P energy: -48.405 bonds (distance) P-C4' energy: -57.227 flat angles C4'-P-C4' energy: -51.686 flat angles P-C4'-P energy: -33.506 tors. eta vs tors. theta energy: -61.883 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: 5, replica: 1 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -672.612708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.612708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.639519 (E_RNA) where: Base-Base interactions energy: -453.223 where: short stacking energy: -205.028 Base-Backbone interact. energy: 1.082 local terms energy: -221.498591 where: bonds (distance) C4'-P energy: -41.523 bonds (distance) P-C4' energy: -41.951 flat angles C4'-P-C4' energy: -51.471 flat angles P-C4'-P energy: -31.434 tors. eta vs tors. theta energy: -55.120 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: 5 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -658.380942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.380942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.305847 (E_RNA) where: Base-Base interactions energy: -444.604 where: short stacking energy: -195.817 Base-Backbone interact. energy: -0.699 local terms energy: -216.002810 where: bonds (distance) C4'-P energy: -42.887 bonds (distance) P-C4' energy: -38.388 flat angles C4'-P-C4' energy: -49.136 flat angles P-C4'-P energy: -29.847 tors. eta vs tors. theta energy: -55.745 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: 7, replica: 2 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -624.362818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.362818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.784844 (E_RNA) where: Base-Base interactions energy: -429.571 where: short stacking energy: -184.197 Base-Backbone interact. energy: -0.846 local terms energy: -194.367783 where: bonds (distance) C4'-P energy: -31.397 bonds (distance) P-C4' energy: -40.595 flat angles C4'-P-C4' energy: -42.885 flat angles P-C4'-P energy: -30.505 tors. eta vs tors. theta energy: -48.986 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -604.866206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.866206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.580050 (E_RNA) where: Base-Base interactions energy: -408.808 where: short stacking energy: -179.647 Base-Backbone interact. energy: -1.039 local terms energy: -196.733175 where: bonds (distance) C4'-P energy: -33.433 bonds (distance) P-C4' energy: -44.855 flat angles C4'-P-C4' energy: -41.350 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -55.940 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: 6 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -582.250335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.250335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.073959 (E_RNA) where: Base-Base interactions energy: -389.529 where: short stacking energy: -174.599 Base-Backbone interact. energy: 0.288 local terms energy: -193.833236 where: bonds (distance) C4'-P energy: -35.791 bonds (distance) P-C4' energy: -45.530 flat angles C4'-P-C4' energy: -42.250 flat angles P-C4'-P energy: -31.625 tors. eta vs tors. theta energy: -38.638 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: 4 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -580.386196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.386196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.994050 (E_RNA) where: Base-Base interactions energy: -397.795 where: short stacking energy: -163.595 Base-Backbone interact. energy: -1.484 local terms energy: -182.714880 where: bonds (distance) C4'-P energy: -31.499 bonds (distance) P-C4' energy: -39.181 flat angles C4'-P-C4' energy: -38.816 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -48.702 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: 1, replica: 9 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -836.238908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.238908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.754040 (E_RNA) where: Base-Base interactions energy: -577.868 where: short stacking energy: -241.166 Base-Backbone interact. energy: -0.222 local terms energy: -258.664709 where: bonds (distance) C4'-P energy: -47.423 bonds (distance) P-C4' energy: -45.217 flat angles C4'-P-C4' energy: -51.674 flat angles P-C4'-P energy: -34.898 tors. eta vs tors. theta energy: -79.452 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -823.693644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.693644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.131593 (E_RNA) where: Base-Base interactions energy: -563.073 where: short stacking energy: -216.839 Base-Backbone interact. energy: -0.339 local terms energy: -261.719119 where: bonds (distance) C4'-P energy: -45.829 bonds (distance) P-C4' energy: -47.523 flat angles C4'-P-C4' energy: -54.110 flat angles P-C4'-P energy: -37.673 tors. eta vs tors. theta energy: -76.584 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: 7 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -788.556239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.556239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.741170 (E_RNA) where: Base-Base interactions energy: -539.162 where: short stacking energy: -233.316 Base-Backbone interact. energy: -1.384 local terms energy: -249.194453 where: bonds (distance) C4'-P energy: -45.814 bonds (distance) P-C4' energy: -44.454 flat angles C4'-P-C4' energy: -50.742 flat angles P-C4'-P energy: -33.346 tors. eta vs tors. theta energy: -74.839 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: 4, replica: 3 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -717.638164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.638164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.834160 (E_RNA) where: Base-Base interactions energy: -480.991 where: short stacking energy: -209.403 Base-Backbone interact. energy: -0.758 local terms energy: -238.085125 where: bonds (distance) C4'-P energy: -36.623 bonds (distance) P-C4' energy: -46.672 flat angles C4'-P-C4' energy: -53.924 flat angles P-C4'-P energy: -36.879 tors. eta vs tors. theta energy: -63.987 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: 5, replica: 1 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -682.283498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.283498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.033788 (E_RNA) where: Base-Base interactions energy: -443.567 where: short stacking energy: -196.001 Base-Backbone interact. energy: 1.145 local terms energy: -240.612194 where: bonds (distance) C4'-P energy: -50.891 bonds (distance) P-C4' energy: -45.856 flat angles C4'-P-C4' energy: -49.981 flat angles P-C4'-P energy: -35.516 tors. eta vs tors. theta energy: -58.369 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: 6, replica: 2 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -648.163173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.163173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.198648 (E_RNA) where: Base-Base interactions energy: -433.256 where: short stacking energy: -188.974 Base-Backbone interact. energy: -1.591 local terms energy: -214.351455 where: bonds (distance) C4'-P energy: -48.391 bonds (distance) P-C4' energy: -40.665 flat angles C4'-P-C4' energy: -44.886 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -56.923 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: 7, replica: 5 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -655.250367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.250367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.757361 (E_RNA) where: Base-Base interactions energy: -439.437 where: short stacking energy: -184.758 Base-Backbone interact. energy: -0.731 local terms energy: -216.589861 where: bonds (distance) C4'-P energy: -33.339 bonds (distance) P-C4' energy: -45.348 flat angles C4'-P-C4' energy: -51.878 flat angles P-C4'-P energy: -32.591 tors. eta vs tors. theta energy: -53.434 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: 325 Temperature: 1.250000 Total energy: -622.941149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.941149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.221077 (E_RNA) where: Base-Base interactions energy: -440.179 where: short stacking energy: -176.660 Base-Backbone interact. energy: -0.950 local terms energy: -183.092402 where: bonds (distance) C4'-P energy: -36.133 bonds (distance) P-C4' energy: -38.127 flat angles C4'-P-C4' energy: -41.428 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -44.737 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: 9, replica: 10 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -582.497991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.497991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.745863 (E_RNA) where: Base-Base interactions energy: -386.930 where: short stacking energy: -170.781 Base-Backbone interact. energy: 2.668 local terms energy: -199.483579 where: bonds (distance) C4'-P energy: -35.430 bonds (distance) P-C4' energy: -36.242 flat angles C4'-P-C4' energy: -51.065 flat angles P-C4'-P energy: -27.547 tors. eta vs tors. theta energy: -49.199 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: 4 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -583.264957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.264957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.076441 (E_RNA) where: Base-Base interactions energy: -389.426 where: short stacking energy: -161.176 Base-Backbone interact. energy: -0.487 local terms energy: -195.162959 where: bonds (distance) C4'-P energy: -38.174 bonds (distance) P-C4' energy: -48.030 flat angles C4'-P-C4' energy: -44.209 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -42.164 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: 8 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -822.752478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.752478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.399847 (E_RNA) where: Base-Base interactions energy: -573.530 where: short stacking energy: -232.373 Base-Backbone interact. energy: -1.476 local terms energy: -249.394097 where: bonds (distance) C4'-P energy: -45.850 bonds (distance) P-C4' energy: -42.797 flat angles C4'-P-C4' energy: -52.992 flat angles P-C4'-P energy: -41.011 tors. eta vs tors. theta energy: -66.744 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: 2, replica: 9 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -828.225118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.225118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.387263 (E_RNA) where: Base-Base interactions energy: -565.755 where: short stacking energy: -233.340 Base-Backbone interact. energy: 0.121 local terms energy: -263.753864 where: bonds (distance) C4'-P energy: -38.589 bonds (distance) P-C4' energy: -42.249 flat angles C4'-P-C4' energy: -57.317 flat angles P-C4'-P energy: -43.232 tors. eta vs tors. theta energy: -82.368 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -790.553419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.553419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.169914 (E_RNA) where: Base-Base interactions energy: -539.203 where: short stacking energy: -227.014 Base-Backbone interact. energy: -3.501 local terms energy: -248.466716 where: bonds (distance) C4'-P energy: -47.573 bonds (distance) P-C4' energy: -43.228 flat angles C4'-P-C4' energy: -55.324 flat angles P-C4'-P energy: -33.172 tors. eta vs tors. theta energy: -69.170 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -716.631929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.631929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.793371 (E_RNA) where: Base-Base interactions energy: -494.002 where: short stacking energy: -204.331 Base-Backbone interact. energy: -1.648 local terms energy: -222.143599 where: bonds (distance) C4'-P energy: -46.020 bonds (distance) P-C4' energy: -37.426 flat angles C4'-P-C4' energy: -44.949 flat angles P-C4'-P energy: -30.473 tors. eta vs tors. theta energy: -63.274 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: 5, replica: 2 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -658.996985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.996985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.460945 (E_RNA) where: Base-Base interactions energy: -443.793 where: short stacking energy: -189.466 Base-Backbone interact. energy: -1.283 local terms energy: -214.385579 where: bonds (distance) C4'-P energy: -43.878 bonds (distance) P-C4' energy: -48.004 flat angles C4'-P-C4' energy: -44.130 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -53.240 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -682.107730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.107730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.164724 (E_RNA) where: Base-Base interactions energy: -450.182 where: short stacking energy: -198.398 Base-Backbone interact. energy: 0.444 local terms energy: -233.426074 where: bonds (distance) C4'-P energy: -43.123 bonds (distance) P-C4' energy: -43.631 flat angles C4'-P-C4' energy: -49.621 flat angles P-C4'-P energy: -32.649 tors. eta vs tors. theta energy: -64.401 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: 7, replica: 5 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -622.600207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.600207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.476451 (E_RNA) where: Base-Base interactions energy: -414.210 where: short stacking energy: -171.135 Base-Backbone interact. energy: -0.584 local terms energy: -208.682405 where: bonds (distance) C4'-P energy: -37.161 bonds (distance) P-C4' energy: -52.981 flat angles C4'-P-C4' energy: -40.480 flat angles P-C4'-P energy: -31.585 tors. eta vs tors. theta energy: -46.475 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -602.849172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.849172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.293549 (E_RNA) where: Base-Base interactions energy: -395.937 where: short stacking energy: -172.716 Base-Backbone interact. energy: -2.936 local terms energy: -205.420862 where: bonds (distance) C4'-P energy: -38.905 bonds (distance) P-C4' energy: -35.426 flat angles C4'-P-C4' energy: -47.975 flat angles P-C4'-P energy: -29.820 tors. eta vs tors. theta energy: -53.296 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: 9, replica: 4 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -600.193759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.193759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.029691 (E_RNA) where: Base-Base interactions energy: -405.493 where: short stacking energy: -166.070 Base-Backbone interact. energy: -0.199 local terms energy: -197.336740 where: bonds (distance) C4'-P energy: -40.665 bonds (distance) P-C4' energy: -33.613 flat angles C4'-P-C4' energy: -49.390 flat angles P-C4'-P energy: -26.803 tors. eta vs tors. theta energy: -46.867 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: 10 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -565.223883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.223883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.919791 (E_RNA) where: Base-Base interactions energy: -368.229 where: short stacking energy: -159.383 Base-Backbone interact. energy: 0.253 local terms energy: -199.943850 where: bonds (distance) C4'-P energy: -37.042 bonds (distance) P-C4' energy: -42.922 flat angles C4'-P-C4' energy: -48.794 flat angles P-C4'-P energy: -27.884 tors. eta vs tors. theta energy: -43.303 Dist. restrs. and SS energy: 2.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -814.589288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.589288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.556360 (E_RNA) where: Base-Base interactions energy: -549.268 where: short stacking energy: -222.150 Base-Backbone interact. energy: -2.465 local terms energy: -263.823445 where: bonds (distance) C4'-P energy: -47.805 bonds (distance) P-C4' energy: -54.977 flat angles C4'-P-C4' energy: -52.452 flat angles P-C4'-P energy: -40.824 tors. eta vs tors. theta energy: -67.766 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: 7 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -784.145644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.145644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.714133 (E_RNA) where: Base-Base interactions energy: -521.513 where: short stacking energy: -222.765 Base-Backbone interact. energy: -0.528 local terms energy: -263.673027 where: bonds (distance) C4'-P energy: -46.742 bonds (distance) P-C4' energy: -49.287 flat angles C4'-P-C4' energy: -49.514 flat angles P-C4'-P energy: -43.420 tors. eta vs tors. theta energy: -74.710 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: 3, replica: 9 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -792.106152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.106152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.889735 (E_RNA) where: Base-Base interactions energy: -531.865 where: short stacking energy: -235.105 Base-Backbone interact. energy: -1.240 local terms energy: -259.784581 where: bonds (distance) C4'-P energy: -39.374 bonds (distance) P-C4' energy: -51.420 flat angles C4'-P-C4' energy: -55.091 flat angles P-C4'-P energy: -36.787 tors. eta vs tors. theta energy: -77.112 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: 4, replica: 3 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -710.280447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.280447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.336823 (E_RNA) where: Base-Base interactions energy: -492.864 where: short stacking energy: -202.477 Base-Backbone interact. energy: -0.428 local terms energy: -218.044798 where: bonds (distance) C4'-P energy: -35.260 bonds (distance) P-C4' energy: -43.268 flat angles C4'-P-C4' energy: -50.175 flat angles P-C4'-P energy: -29.142 tors. eta vs tors. theta energy: -60.199 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: 5, replica: 2 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -657.686587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.686587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.239117 (E_RNA) where: Base-Base interactions energy: -446.665 where: short stacking energy: -197.620 Base-Backbone interact. energy: -0.923 local terms energy: -211.651593 where: bonds (distance) C4'-P energy: -26.493 bonds (distance) P-C4' energy: -47.535 flat angles C4'-P-C4' energy: -45.053 flat angles P-C4'-P energy: -35.585 tors. eta vs tors. theta energy: -56.985 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: 1 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -659.598809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.598809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.691437 (E_RNA) where: Base-Base interactions energy: -427.057 where: short stacking energy: -195.109 Base-Backbone interact. energy: -0.859 local terms energy: -232.776149 where: bonds (distance) C4'-P energy: -35.345 bonds (distance) P-C4' energy: -49.826 flat angles C4'-P-C4' energy: -51.333 flat angles P-C4'-P energy: -33.319 tors. eta vs tors. theta energy: -62.953 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -645.187740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.187740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.176229 (E_RNA) where: Base-Base interactions energy: -427.769 where: short stacking energy: -181.775 Base-Backbone interact. energy: -1.409 local terms energy: -216.998057 where: bonds (distance) C4'-P energy: -32.794 bonds (distance) P-C4' energy: -46.939 flat angles C4'-P-C4' energy: -47.851 flat angles P-C4'-P energy: -30.658 tors. eta vs tors. theta energy: -58.755 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: 4 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -602.052632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.052632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.496108 (E_RNA) where: Base-Base interactions energy: -418.952 where: short stacking energy: -177.557 Base-Backbone interact. energy: -0.267 local terms energy: -184.277170 where: bonds (distance) C4'-P energy: -39.833 bonds (distance) P-C4' energy: -33.450 flat angles C4'-P-C4' energy: -40.628 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -48.112 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: 9, replica: 6 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -615.506572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.506572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.364800 (E_RNA) where: Base-Base interactions energy: -434.210 where: short stacking energy: -199.688 Base-Backbone interact. energy: -0.400 local terms energy: -181.754935 where: bonds (distance) C4'-P energy: -29.581 bonds (distance) P-C4' energy: -31.831 flat angles C4'-P-C4' energy: -40.811 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -60.930 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: 10 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -571.027485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.027485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.357171 (E_RNA) where: Base-Base interactions energy: -380.568 where: short stacking energy: -156.186 Base-Backbone interact. energy: -0.278 local terms energy: -191.511901 where: bonds (distance) C4'-P energy: -35.206 bonds (distance) P-C4' energy: -46.106 flat angles C4'-P-C4' energy: -38.718 flat angles P-C4'-P energy: -28.516 tors. eta vs tors. theta energy: -42.966 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: 1, replica: 8 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -808.427805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.427805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.326030 (E_RNA) where: Base-Base interactions energy: -550.403 where: short stacking energy: -224.090 Base-Backbone interact. energy: -1.803 local terms energy: -258.119874 where: bonds (distance) C4'-P energy: -42.388 bonds (distance) P-C4' energy: -50.986 flat angles C4'-P-C4' energy: -52.564 flat angles P-C4'-P energy: -39.299 tors. eta vs tors. theta energy: -72.884 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: 7 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -802.431203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.431203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.202679 (E_RNA) where: Base-Base interactions energy: -548.714 where: short stacking energy: -231.100 Base-Backbone interact. energy: -0.967 local terms energy: -253.521377 where: bonds (distance) C4'-P energy: -47.407 bonds (distance) P-C4' energy: -48.860 flat angles C4'-P-C4' energy: -56.551 flat angles P-C4'-P energy: -33.051 tors. eta vs tors. theta energy: -67.653 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: 9 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -801.898963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.898963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.832583 (E_RNA) where: Base-Base interactions energy: -556.263 where: short stacking energy: -240.255 Base-Backbone interact. energy: 1.697 local terms energy: -250.266678 where: bonds (distance) C4'-P energy: -42.732 bonds (distance) P-C4' energy: -40.157 flat angles C4'-P-C4' energy: -49.339 flat angles P-C4'-P energy: -36.712 tors. eta vs tors. theta energy: -81.327 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: 4, replica: 3 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -766.901923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.901923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.484697 (E_RNA) where: Base-Base interactions energy: -539.486 where: short stacking energy: -215.397 Base-Backbone interact. energy: -0.313 local terms energy: -228.686091 where: bonds (distance) C4'-P energy: -37.489 bonds (distance) P-C4' energy: -48.719 flat angles C4'-P-C4' energy: -45.774 flat angles P-C4'-P energy: -28.241 tors. eta vs tors. theta energy: -68.463 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: 5, replica: 1 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -680.433253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.433253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.979022 (E_RNA) where: Base-Base interactions energy: -453.335 where: short stacking energy: -207.184 Base-Backbone interact. energy: -1.735 local terms energy: -225.908596 where: bonds (distance) C4'-P energy: -41.677 bonds (distance) P-C4' energy: -43.960 flat angles C4'-P-C4' energy: -47.231 flat angles P-C4'-P energy: -30.098 tors. eta vs tors. theta energy: -62.942 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: 6, replica: 2 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -663.297733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.297733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.713321 (E_RNA) where: Base-Base interactions energy: -446.732 where: short stacking energy: -190.920 Base-Backbone interact. energy: -1.044 local terms energy: -216.936753 where: bonds (distance) C4'-P energy: -37.085 bonds (distance) P-C4' energy: -41.433 flat angles C4'-P-C4' energy: -45.558 flat angles P-C4'-P energy: -34.808 tors. eta vs tors. theta energy: -58.054 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: 4 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -610.214792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.214792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.900560 (E_RNA) where: Base-Base interactions energy: -415.972 where: short stacking energy: -193.580 Base-Backbone interact. energy: -0.148 local terms energy: -194.779871 where: bonds (distance) C4'-P energy: -36.722 bonds (distance) P-C4' energy: -42.193 flat angles C4'-P-C4' energy: -45.880 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -48.032 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: 5 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -607.953974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.953974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.148265 (E_RNA) where: Base-Base interactions energy: -403.455 where: short stacking energy: -157.292 Base-Backbone interact. energy: 2.329 local terms energy: -208.022204 where: bonds (distance) C4'-P energy: -37.906 bonds (distance) P-C4' energy: -44.641 flat angles C4'-P-C4' energy: -43.951 flat angles P-C4'-P energy: -33.679 tors. eta vs tors. theta energy: -47.845 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: 9, replica: 10 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -585.670392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.670392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.948479 (E_RNA) where: Base-Base interactions energy: -395.093 where: short stacking energy: -178.240 Base-Backbone interact. energy: -0.093 local terms energy: -191.762781 where: bonds (distance) C4'-P energy: -34.155 bonds (distance) P-C4' energy: -31.283 flat angles C4'-P-C4' energy: -37.746 flat angles P-C4'-P energy: -26.170 tors. eta vs tors. theta energy: -62.409 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: 10, replica: 6 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -591.559078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.559078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.660626 (E_RNA) where: Base-Base interactions energy: -398.582 where: short stacking energy: -172.515 Base-Backbone interact. energy: 0.973 local terms energy: -196.052421 where: bonds (distance) C4'-P energy: -37.399 bonds (distance) P-C4' energy: -41.426 flat angles C4'-P-C4' energy: -36.755 flat angles P-C4'-P energy: -28.028 tors. eta vs tors. theta energy: -52.445 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: 1, replica: 8 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -810.653764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.653764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.480022 (E_RNA) where: Base-Base interactions energy: -558.125 where: short stacking energy: -233.519 Base-Backbone interact. energy: 0.568 local terms energy: -254.922779 where: bonds (distance) C4'-P energy: -47.833 bonds (distance) P-C4' energy: -46.973 flat angles C4'-P-C4' energy: -60.779 flat angles P-C4'-P energy: -32.336 tors. eta vs tors. theta energy: -67.002 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: 2, replica: 7 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -806.974987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.974987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.808841 (E_RNA) where: Base-Base interactions energy: -548.345 where: short stacking energy: -238.217 Base-Backbone interact. energy: -0.160 local terms energy: -259.303662 where: bonds (distance) C4'-P energy: -44.209 bonds (distance) P-C4' energy: -45.212 flat angles C4'-P-C4' energy: -54.746 flat angles P-C4'-P energy: -37.934 tors. eta vs tors. theta energy: -77.203 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: 9 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -801.264271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.264271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.210537 (E_RNA) where: Base-Base interactions energy: -552.673 where: short stacking energy: -225.604 Base-Backbone interact. energy: -1.536 local terms energy: -249.001508 where: bonds (distance) C4'-P energy: -39.306 bonds (distance) P-C4' energy: -42.585 flat angles C4'-P-C4' energy: -56.938 flat angles P-C4'-P energy: -39.183 tors. eta vs tors. theta energy: -70.990 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: 4, replica: 3 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -786.523377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.523377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.069616 (E_RNA) where: Base-Base interactions energy: -539.823 where: short stacking energy: -226.634 Base-Backbone interact. energy: -1.452 local terms energy: -245.794850 where: bonds (distance) C4'-P energy: -53.163 bonds (distance) P-C4' energy: -43.311 flat angles C4'-P-C4' energy: -50.606 flat angles P-C4'-P energy: -27.093 tors. eta vs tors. theta energy: -71.621 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -660.857158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.857158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.998879 (E_RNA) where: Base-Base interactions energy: -458.059 where: short stacking energy: -191.180 Base-Backbone interact. energy: -0.821 local terms energy: -203.118612 where: bonds (distance) C4'-P energy: -31.590 bonds (distance) P-C4' energy: -44.701 flat angles C4'-P-C4' energy: -51.563 flat angles P-C4'-P energy: -28.461 tors. eta vs tors. theta energy: -46.805 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: 2 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -662.959050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.959050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.861101 (E_RNA) where: Base-Base interactions energy: -445.803 where: short stacking energy: -197.421 Base-Backbone interact. energy: -0.700 local terms energy: -217.357908 where: bonds (distance) C4'-P energy: -34.807 bonds (distance) P-C4' energy: -46.032 flat angles C4'-P-C4' energy: -44.137 flat angles P-C4'-P energy: -27.103 tors. eta vs tors. theta energy: -65.278 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: 7, replica: 4 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -604.972892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.972892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.598807 (E_RNA) where: Base-Base interactions energy: -414.422 where: short stacking energy: -170.610 Base-Backbone interact. energy: -1.145 local terms energy: -190.031090 where: bonds (distance) C4'-P energy: -43.241 bonds (distance) P-C4' energy: -44.330 flat angles C4'-P-C4' energy: -35.489 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -41.591 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -608.580921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.580921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.933056 (E_RNA) where: Base-Base interactions energy: -401.149 where: short stacking energy: -167.868 Base-Backbone interact. energy: -0.944 local terms energy: -206.839953 where: bonds (distance) C4'-P energy: -31.037 bonds (distance) P-C4' energy: -45.254 flat angles C4'-P-C4' energy: -51.676 flat angles P-C4'-P energy: -33.863 tors. eta vs tors. theta energy: -45.010 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -585.965010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.965010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.553234 (E_RNA) where: Base-Base interactions energy: -399.612 where: short stacking energy: -175.515 Base-Backbone interact. energy: 0.149 local terms energy: -189.090396 where: bonds (distance) C4'-P energy: -42.777 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -40.467 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -51.256 Dist. restrs. and SS energy: 2.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -580.682868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.682868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.582662 (E_RNA) where: Base-Base interactions energy: -401.403 where: short stacking energy: -168.795 Base-Backbone interact. energy: 3.499 local terms energy: -184.679261 where: bonds (distance) C4'-P energy: -38.048 bonds (distance) P-C4' energy: -40.060 flat angles C4'-P-C4' energy: -38.148 flat angles P-C4'-P energy: -31.104 tors. eta vs tors. theta energy: -37.320 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: 1, replica: 8 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -817.055909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.055909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.896127 (E_RNA) where: Base-Base interactions energy: -562.597 where: short stacking energy: -244.516 Base-Backbone interact. energy: -0.337 local terms energy: -254.962112 where: bonds (distance) C4'-P energy: -39.881 bonds (distance) P-C4' energy: -46.203 flat angles C4'-P-C4' energy: -54.841 flat angles P-C4'-P energy: -38.056 tors. eta vs tors. theta energy: -75.981 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -779.484780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.484780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.954755 (E_RNA) where: Base-Base interactions energy: -518.903 where: short stacking energy: -228.933 Base-Backbone interact. energy: -0.377 local terms energy: -260.674575 where: bonds (distance) C4'-P energy: -49.863 bonds (distance) P-C4' energy: -52.740 flat angles C4'-P-C4' energy: -50.171 flat angles P-C4'-P energy: -35.045 tors. eta vs tors. theta energy: -72.856 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -825.624749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.624749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.352561 (E_RNA) where: Base-Base interactions energy: -571.541 where: short stacking energy: -259.822 Base-Backbone interact. energy: 0.367 local terms energy: -255.177890 where: bonds (distance) C4'-P energy: -50.224 bonds (distance) P-C4' energy: -46.231 flat angles C4'-P-C4' energy: -49.600 flat angles P-C4'-P energy: -30.884 tors. eta vs tors. theta energy: -78.238 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -782.272972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.272972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.453207 (E_RNA) where: Base-Base interactions energy: -546.275 where: short stacking energy: -238.844 Base-Backbone interact. energy: -1.282 local terms energy: -236.896134 where: bonds (distance) C4'-P energy: -43.163 bonds (distance) P-C4' energy: -37.986 flat angles C4'-P-C4' energy: -53.580 flat angles P-C4'-P energy: -29.522 tors. eta vs tors. theta energy: -72.645 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: 5, replica: 2 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -672.868875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.868875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.720584 (E_RNA) where: Base-Base interactions energy: -442.609 where: short stacking energy: -211.555 Base-Backbone interact. energy: -0.654 local terms energy: -230.458129 where: bonds (distance) C4'-P energy: -42.601 bonds (distance) P-C4' energy: -46.639 flat angles C4'-P-C4' energy: -55.106 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -63.277 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: 6, replica: 1 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -663.928577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.928577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.547351 (E_RNA) where: Base-Base interactions energy: -441.407 where: short stacking energy: -197.311 Base-Backbone interact. energy: 0.166 local terms energy: -224.306128 where: bonds (distance) C4'-P energy: -40.888 bonds (distance) P-C4' energy: -37.381 flat angles C4'-P-C4' energy: -54.224 flat angles P-C4'-P energy: -29.465 tors. eta vs tors. theta energy: -62.347 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: 7, replica: 4 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -622.708728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.708728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.733217 (E_RNA) where: Base-Base interactions energy: -409.846 where: short stacking energy: -174.144 Base-Backbone interact. energy: 1.130 local terms energy: -215.016685 where: bonds (distance) C4'-P energy: -36.662 bonds (distance) P-C4' energy: -45.688 flat angles C4'-P-C4' energy: -55.320 flat angles P-C4'-P energy: -34.599 tors. eta vs tors. theta energy: -42.747 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: 8, replica: 10 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -606.488196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.488196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.034530 (E_RNA) where: Base-Base interactions energy: -402.845 where: short stacking energy: -176.424 Base-Backbone interact. energy: 2.270 local terms energy: -207.458942 where: bonds (distance) C4'-P energy: -38.544 bonds (distance) P-C4' energy: -39.308 flat angles C4'-P-C4' energy: -44.468 flat angles P-C4'-P energy: -40.006 tors. eta vs tors. theta energy: -45.133 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: 6 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -593.102169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.102169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.368557 (E_RNA) where: Base-Base interactions energy: -388.996 where: short stacking energy: -159.686 Base-Backbone interact. energy: -2.165 local terms energy: -204.207610 where: bonds (distance) C4'-P energy: -41.911 bonds (distance) P-C4' energy: -42.049 flat angles C4'-P-C4' energy: -43.632 flat angles P-C4'-P energy: -29.467 tors. eta vs tors. theta energy: -47.148 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: 10, replica: 5 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -567.150421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.150421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.292128 (E_RNA) where: Base-Base interactions energy: -383.347 where: short stacking energy: -153.104 Base-Backbone interact. energy: -1.068 local terms energy: -184.877808 where: bonds (distance) C4'-P energy: -33.535 bonds (distance) P-C4' energy: -34.067 flat angles C4'-P-C4' energy: -44.508 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -50.590 Dist. restrs. and SS energy: 2.142 (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: 8 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -821.167087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.167087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.654528 (E_RNA) where: Base-Base interactions energy: -561.319 where: short stacking energy: -236.407 Base-Backbone interact. energy: -0.237 local terms energy: -260.098040 where: bonds (distance) C4'-P energy: -44.580 bonds (distance) P-C4' energy: -43.940 flat angles C4'-P-C4' energy: -56.976 flat angles P-C4'-P energy: -39.533 tors. eta vs tors. theta energy: -75.070 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -829.273548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.273548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.777426 (E_RNA) where: Base-Base interactions energy: -570.114 where: short stacking energy: -247.187 Base-Backbone interact. energy: -0.248 local terms energy: -260.415892 where: bonds (distance) C4'-P energy: -45.986 bonds (distance) P-C4' energy: -42.295 flat angles C4'-P-C4' energy: -52.875 flat angles P-C4'-P energy: -37.290 tors. eta vs tors. theta energy: -81.970 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: 3, replica: 7 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -781.197764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.197764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.865356 (E_RNA) where: Base-Base interactions energy: -533.257 where: short stacking energy: -242.787 Base-Backbone interact. energy: -1.850 local terms energy: -247.758192 where: bonds (distance) C4'-P energy: -42.705 bonds (distance) P-C4' energy: -48.526 flat angles C4'-P-C4' energy: -51.694 flat angles P-C4'-P energy: -31.335 tors. eta vs tors. theta energy: -73.498 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: 4, replica: 3 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -782.808824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.808824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.742625 (E_RNA) where: Base-Base interactions energy: -553.816 where: short stacking energy: -231.814 Base-Backbone interact. energy: 0.359 local terms energy: -231.286207 where: bonds (distance) C4'-P energy: -41.316 bonds (distance) P-C4' energy: -48.720 flat angles C4'-P-C4' energy: -48.612 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -67.781 Dist. restrs. and SS energy: 1.934 (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: 2 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -648.058388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.058388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.745662 (E_RNA) where: Base-Base interactions energy: -441.189 where: short stacking energy: -178.209 Base-Backbone interact. energy: -0.620 local terms energy: -208.936450 where: bonds (distance) C4'-P energy: -34.589 bonds (distance) P-C4' energy: -44.206 flat angles C4'-P-C4' energy: -48.842 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -57.874 Dist. restrs. and SS energy: 2.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -643.917744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.917744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.990594 (E_RNA) where: Base-Base interactions energy: -446.371 where: short stacking energy: -203.470 Base-Backbone interact. energy: 0.349 local terms energy: -198.968148 where: bonds (distance) C4'-P energy: -37.170 bonds (distance) P-C4' energy: -36.867 flat angles C4'-P-C4' energy: -34.714 flat angles P-C4'-P energy: -29.451 tors. eta vs tors. theta energy: -60.766 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: 7, replica: 1 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -639.710195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.710195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.236439 (E_RNA) where: Base-Base interactions energy: -445.154 where: short stacking energy: -188.188 Base-Backbone interact. energy: 0.894 local terms energy: -197.976619 where: bonds (distance) C4'-P energy: -39.371 bonds (distance) P-C4' energy: -33.671 flat angles C4'-P-C4' energy: -48.208 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -53.901 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: 8, replica: 10 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -608.967789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.967789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.166508 (E_RNA) where: Base-Base interactions energy: -410.320 where: short stacking energy: -178.964 Base-Backbone interact. energy: -0.130 local terms energy: -200.716735 where: bonds (distance) C4'-P energy: -44.595 bonds (distance) P-C4' energy: -35.401 flat angles C4'-P-C4' energy: -45.314 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -51.317 Dist. restrs. and SS energy: 2.199 (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: 331 Temperature: 1.300000 Total energy: -592.264652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.264652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.522066 (E_RNA) where: Base-Base interactions energy: -402.544 where: short stacking energy: -168.956 Base-Backbone interact. energy: 0.193 local terms energy: -191.171428 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -39.574 flat angles C4'-P-C4' energy: -44.659 flat angles P-C4'-P energy: -30.044 tors. eta vs tors. theta energy: -51.881 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: 5 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -556.083832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.083832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.010275 (E_RNA) where: Base-Base interactions energy: -378.432 where: short stacking energy: -143.860 Base-Backbone interact. energy: -0.315 local terms energy: -179.262964 where: bonds (distance) C4'-P energy: -29.024 bonds (distance) P-C4' energy: -44.315 flat angles C4'-P-C4' energy: -41.172 flat angles P-C4'-P energy: -27.649 tors. eta vs tors. theta energy: -37.103 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: 1, replica: 9 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -832.074192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.074192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.617232 (E_RNA) where: Base-Base interactions energy: -564.527 where: short stacking energy: -241.648 Base-Backbone interact. energy: -1.603 local terms energy: -266.487262 where: bonds (distance) C4'-P energy: -50.065 bonds (distance) P-C4' energy: -50.692 flat angles C4'-P-C4' energy: -50.336 flat angles P-C4'-P energy: -32.686 tors. eta vs tors. theta energy: -82.709 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -795.626671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.626671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.931178 (E_RNA) where: Base-Base interactions energy: -550.739 where: short stacking energy: -229.638 Base-Backbone interact. energy: 0.710 local terms energy: -245.902616 where: bonds (distance) C4'-P energy: -45.008 bonds (distance) P-C4' energy: -36.887 flat angles C4'-P-C4' energy: -58.040 flat angles P-C4'-P energy: -36.395 tors. eta vs tors. theta energy: -69.573 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -774.992243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.992243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.310264 (E_RNA) where: Base-Base interactions energy: -537.489 where: short stacking energy: -224.647 Base-Backbone interact. energy: -0.296 local terms energy: -238.524794 where: bonds (distance) C4'-P energy: -47.730 bonds (distance) P-C4' energy: -44.051 flat angles C4'-P-C4' energy: -50.683 flat angles P-C4'-P energy: -26.465 tors. eta vs tors. theta energy: -69.597 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -774.821007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.821007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.172352 (E_RNA) where: Base-Base interactions energy: -526.226 where: short stacking energy: -225.954 Base-Backbone interact. energy: -0.590 local terms energy: -249.356466 where: bonds (distance) C4'-P energy: -41.521 bonds (distance) P-C4' energy: -48.221 flat angles C4'-P-C4' energy: -50.895 flat angles P-C4'-P energy: -34.562 tors. eta vs tors. theta energy: -74.157 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: 4 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -664.419115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.419115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.392664 (E_RNA) where: Base-Base interactions energy: -452.236 where: short stacking energy: -192.886 Base-Backbone interact. energy: 0.025 local terms energy: -214.181782 where: bonds (distance) C4'-P energy: -44.131 bonds (distance) P-C4' energy: -41.266 flat angles C4'-P-C4' energy: -40.810 flat angles P-C4'-P energy: -33.047 tors. eta vs tors. theta energy: -54.928 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: 6, replica: 2 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -651.820608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.820608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.622911 (E_RNA) where: Base-Base interactions energy: -428.831 where: short stacking energy: -186.776 Base-Backbone interact. energy: -0.053 local terms energy: -223.738198 where: bonds (distance) C4'-P energy: -47.900 bonds (distance) P-C4' energy: -41.453 flat angles C4'-P-C4' energy: -44.270 flat angles P-C4'-P energy: -38.006 tors. eta vs tors. theta energy: -52.110 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -639.681849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.681849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.891841 (E_RNA) where: Base-Base interactions energy: -439.136 where: short stacking energy: -186.874 Base-Backbone interact. energy: -0.690 local terms energy: -200.065696 where: bonds (distance) C4'-P energy: -33.341 bonds (distance) P-C4' energy: -44.449 flat angles C4'-P-C4' energy: -47.593 flat angles P-C4'-P energy: -17.252 tors. eta vs tors. theta energy: -57.431 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -615.753651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.753651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.580253 (E_RNA) where: Base-Base interactions energy: -413.050 where: short stacking energy: -169.340 Base-Backbone interact. energy: -0.023 local terms energy: -204.506993 where: bonds (distance) C4'-P energy: -36.972 bonds (distance) P-C4' energy: -34.293 flat angles C4'-P-C4' energy: -49.352 flat angles P-C4'-P energy: -30.270 tors. eta vs tors. theta energy: -53.621 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: 9, replica: 5 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -617.074731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.074731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.086053 (E_RNA) where: Base-Base interactions energy: -410.126 where: short stacking energy: -181.706 Base-Backbone interact. energy: -0.538 local terms energy: -208.422242 where: bonds (distance) C4'-P energy: -37.958 bonds (distance) P-C4' energy: -38.697 flat angles C4'-P-C4' energy: -47.436 flat angles P-C4'-P energy: -28.069 tors. eta vs tors. theta energy: -56.262 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: 10, replica: 6 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -580.694586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.694586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.419980 (E_RNA) where: Base-Base interactions energy: -400.581 where: short stacking energy: -172.363 Base-Backbone interact. energy: -0.375 local terms energy: -182.463745 where: bonds (distance) C4'-P energy: -32.749 bonds (distance) P-C4' energy: -36.545 flat angles C4'-P-C4' energy: -46.806 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -42.070 Dist. restrs. and SS energy: 2.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -844.462455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.462455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.250610 (E_RNA) where: Base-Base interactions energy: -572.129 where: short stacking energy: -244.588 Base-Backbone interact. energy: -0.804 local terms energy: -273.316949 where: bonds (distance) C4'-P energy: -53.551 bonds (distance) P-C4' energy: -43.704 flat angles C4'-P-C4' energy: -58.027 flat angles P-C4'-P energy: -37.844 tors. eta vs tors. theta energy: -80.191 Dist. restrs. and SS energy: 1.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -797.239921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.239921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.641985 (E_RNA) where: Base-Base interactions energy: -552.923 where: short stacking energy: -224.027 Base-Backbone interact. energy: -0.475 local terms energy: -246.244456 where: bonds (distance) C4'-P energy: -35.784 bonds (distance) P-C4' energy: -46.438 flat angles C4'-P-C4' energy: -55.632 flat angles P-C4'-P energy: -37.537 tors. eta vs tors. theta energy: -70.854 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: 3, replica: 8 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -776.457923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.457923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.729231 (E_RNA) where: Base-Base interactions energy: -545.094 where: short stacking energy: -222.009 Base-Backbone interact. energy: -1.861 local terms energy: -230.774200 where: bonds (distance) C4'-P energy: -41.844 bonds (distance) P-C4' energy: -35.903 flat angles C4'-P-C4' energy: -48.436 flat angles P-C4'-P energy: -32.471 tors. eta vs tors. theta energy: -72.119 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: 7 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -775.691612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.691612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.336956 (E_RNA) where: Base-Base interactions energy: -528.904 where: short stacking energy: -230.487 Base-Backbone interact. energy: -0.627 local terms energy: -247.805127 where: bonds (distance) C4'-P energy: -35.770 bonds (distance) P-C4' energy: -46.880 flat angles C4'-P-C4' energy: -60.748 flat angles P-C4'-P energy: -34.402 tors. eta vs tors. theta energy: -70.005 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: 5, replica: 4 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -661.970294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.970294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.142574 (E_RNA) where: Base-Base interactions energy: -448.077 where: short stacking energy: -203.046 Base-Backbone interact. energy: -1.114 local terms energy: -214.951525 where: bonds (distance) C4'-P energy: -42.952 bonds (distance) P-C4' energy: -45.525 flat angles C4'-P-C4' energy: -40.521 flat angles P-C4'-P energy: -30.799 tors. eta vs tors. theta energy: -55.154 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: 6, replica: 10 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -636.143088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.143088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.124376 (E_RNA) where: Base-Base interactions energy: -430.794 where: short stacking energy: -196.813 Base-Backbone interact. energy: -0.205 local terms energy: -207.125351 where: bonds (distance) C4'-P energy: -35.455 bonds (distance) P-C4' energy: -32.020 flat angles C4'-P-C4' energy: -54.980 flat angles P-C4'-P energy: -28.793 tors. eta vs tors. theta energy: -55.877 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: 7, replica: 2 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -639.548471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.548471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.081417 (E_RNA) where: Base-Base interactions energy: -440.508 where: short stacking energy: -189.208 Base-Backbone interact. energy: 0.143 local terms energy: -200.716141 where: bonds (distance) C4'-P energy: -35.534 bonds (distance) P-C4' energy: -42.072 flat angles C4'-P-C4' energy: -37.061 flat angles P-C4'-P energy: -30.892 tors. eta vs tors. theta energy: -55.156 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: 5 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -624.400820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.400820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.099730 (E_RNA) where: Base-Base interactions energy: -420.509 where: short stacking energy: -187.786 Base-Backbone interact. energy: -0.591 local terms energy: -205.999319 where: bonds (distance) C4'-P energy: -41.823 bonds (distance) P-C4' energy: -41.516 flat angles C4'-P-C4' energy: -41.102 flat angles P-C4'-P energy: -34.638 tors. eta vs tors. theta energy: -46.920 Dist. restrs. and SS energy: 2.699 (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: 1 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -605.533107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.533107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.295320 (E_RNA) where: Base-Base interactions energy: -406.653 where: short stacking energy: -169.411 Base-Backbone interact. energy: -1.915 local terms energy: -200.727572 where: bonds (distance) C4'-P energy: -42.708 bonds (distance) P-C4' energy: -35.064 flat angles C4'-P-C4' energy: -43.830 flat angles P-C4'-P energy: -30.730 tors. eta vs tors. theta energy: -48.396 Dist. restrs. and SS energy: 3.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -585.838939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.838939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.278653 (E_RNA) where: Base-Base interactions energy: -393.541 where: short stacking energy: -172.612 Base-Backbone interact. energy: -0.395 local terms energy: -195.341755 where: bonds (distance) C4'-P energy: -31.730 bonds (distance) P-C4' energy: -43.786 flat angles C4'-P-C4' energy: -50.461 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -48.966 Dist. restrs. and SS energy: 3.440 (S_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: 334 Temperature: 0.900000 Total energy: -824.814672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.814672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.188922 (E_RNA) where: Base-Base interactions energy: -566.152 where: short stacking energy: -249.555 Base-Backbone interact. energy: -0.358 local terms energy: -258.678132 where: bonds (distance) C4'-P energy: -49.245 bonds (distance) P-C4' energy: -48.686 flat angles C4'-P-C4' energy: -53.324 flat angles P-C4'-P energy: -31.252 tors. eta vs tors. theta energy: -76.172 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: 3 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -802.891771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.891771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.535025 (E_RNA) where: Base-Base interactions energy: -540.612 where: short stacking energy: -235.048 Base-Backbone interact. energy: -1.466 local terms energy: -262.457257 where: bonds (distance) C4'-P energy: -47.309 bonds (distance) P-C4' energy: -48.419 flat angles C4'-P-C4' energy: -56.243 flat angles P-C4'-P energy: -33.737 tors. eta vs tors. theta energy: -76.750 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: 3, replica: 8 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -777.130871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.130871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.633519 (E_RNA) where: Base-Base interactions energy: -537.978 where: short stacking energy: -235.285 Base-Backbone interact. energy: -1.191 local terms energy: -239.464242 where: bonds (distance) C4'-P energy: -36.654 bonds (distance) P-C4' energy: -44.480 flat angles C4'-P-C4' energy: -51.439 flat angles P-C4'-P energy: -33.100 tors. eta vs tors. theta energy: -73.792 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: 4, replica: 7 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -757.906523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.906523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.377089 (E_RNA) where: Base-Base interactions energy: -523.087 where: short stacking energy: -223.856 Base-Backbone interact. energy: -0.449 local terms energy: -235.841024 where: bonds (distance) C4'-P energy: -48.025 bonds (distance) P-C4' energy: -40.404 flat angles C4'-P-C4' energy: -52.551 flat angles P-C4'-P energy: -25.540 tors. eta vs tors. theta energy: -69.321 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: 5, replica: 10 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -667.935454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.935454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.142619 (E_RNA) where: Base-Base interactions energy: -445.032 where: short stacking energy: -202.996 Base-Backbone interact. energy: -0.759 local terms energy: -223.351650 where: bonds (distance) C4'-P energy: -43.092 bonds (distance) P-C4' energy: -44.222 flat angles C4'-P-C4' energy: -49.811 flat angles P-C4'-P energy: -26.730 tors. eta vs tors. theta energy: -59.496 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: 4 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -651.387562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.387562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.233614 (E_RNA) where: Base-Base interactions energy: -427.316 where: short stacking energy: -200.719 Base-Backbone interact. energy: -0.352 local terms energy: -225.565346 where: bonds (distance) C4'-P energy: -45.844 bonds (distance) P-C4' energy: -43.214 flat angles C4'-P-C4' energy: -50.252 flat angles P-C4'-P energy: -29.690 tors. eta vs tors. theta energy: -56.566 Dist. restrs. and SS energy: 1.846 (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: 334 Temperature: 1.200000 Total energy: -640.985730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.985730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.618208 (E_RNA) where: Base-Base interactions energy: -418.710 where: short stacking energy: -177.320 Base-Backbone interact. energy: -1.864 local terms energy: -221.044061 where: bonds (distance) C4'-P energy: -47.326 bonds (distance) P-C4' energy: -36.608 flat angles C4'-P-C4' energy: -51.624 flat angles P-C4'-P energy: -33.506 tors. eta vs tors. theta energy: -51.980 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -623.805221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.805221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.283931 (E_RNA) where: Base-Base interactions energy: -426.112 where: short stacking energy: -182.945 Base-Backbone interact. energy: 0.116 local terms energy: -199.288384 where: bonds (distance) C4'-P energy: -36.160 bonds (distance) P-C4' energy: -38.579 flat angles C4'-P-C4' energy: -50.011 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -54.279 Dist. restrs. and SS energy: 1.479 (S_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: 334 Temperature: 1.300000 Total energy: -606.944839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.944839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.959481 (E_RNA) where: Base-Base interactions energy: -411.177 where: short stacking energy: -177.388 Base-Backbone interact. energy: -0.540 local terms energy: -198.242020 where: bonds (distance) C4'-P energy: -38.269 bonds (distance) P-C4' energy: -43.936 flat angles C4'-P-C4' energy: -45.491 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -53.354 Dist. restrs. and SS energy: 3.015 (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: 6 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -577.177143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.177143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.207484 (E_RNA) where: Base-Base interactions energy: -397.750 where: short stacking energy: -168.139 Base-Backbone interact. energy: 0.459 local terms energy: -180.916185 where: bonds (distance) C4'-P energy: -32.879 bonds (distance) P-C4' energy: -37.595 flat angles C4'-P-C4' energy: -42.070 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -45.838 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -822.256727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.256727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.523483 (E_RNA) where: Base-Base interactions energy: -557.789 where: short stacking energy: -247.639 Base-Backbone interact. energy: 1.049 local terms energy: -265.783863 where: bonds (distance) C4'-P energy: -45.967 bonds (distance) P-C4' energy: -49.458 flat angles C4'-P-C4' energy: -56.456 flat angles P-C4'-P energy: -36.060 tors. eta vs tors. theta energy: -77.842 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -789.396169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.396169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.797530 (E_RNA) where: Base-Base interactions energy: -538.864 where: short stacking energy: -228.841 Base-Backbone interact. energy: -0.758 local terms energy: -251.176142 where: bonds (distance) C4'-P energy: -47.806 bonds (distance) P-C4' energy: -43.236 flat angles C4'-P-C4' energy: -58.043 flat angles P-C4'-P energy: -25.713 tors. eta vs tors. theta energy: -76.377 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: 3, replica: 3 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -779.729986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.729986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.909519 (E_RNA) where: Base-Base interactions energy: -537.260 where: short stacking energy: -222.210 Base-Backbone interact. energy: 0.369 local terms energy: -244.018325 where: bonds (distance) C4'-P energy: -42.594 bonds (distance) P-C4' energy: -43.163 flat angles C4'-P-C4' energy: -53.715 flat angles P-C4'-P energy: -31.288 tors. eta vs tors. theta energy: -73.258 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: 4, replica: 7 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -771.367944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.367944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.929756 (E_RNA) where: Base-Base interactions energy: -532.195 where: short stacking energy: -233.252 Base-Backbone interact. energy: -0.699 local terms energy: -239.035578 where: bonds (distance) C4'-P energy: -50.828 bonds (distance) P-C4' energy: -40.119 flat angles C4'-P-C4' energy: -53.120 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -70.620 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -681.967631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.967631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.650547 (E_RNA) where: Base-Base interactions energy: -452.312 where: short stacking energy: -201.572 Base-Backbone interact. energy: 1.005 local terms energy: -232.344149 where: bonds (distance) C4'-P energy: -41.944 bonds (distance) P-C4' energy: -44.135 flat angles C4'-P-C4' energy: -50.433 flat angles P-C4'-P energy: -33.668 tors. eta vs tors. theta energy: -62.163 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: 4 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -659.417861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.417861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.907023 (E_RNA) where: Base-Base interactions energy: -438.020 where: short stacking energy: -195.724 Base-Backbone interact. energy: -0.612 local terms energy: -222.274813 where: bonds (distance) C4'-P energy: -42.871 bonds (distance) P-C4' energy: -51.922 flat angles C4'-P-C4' energy: -47.260 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -59.490 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: 7, replica: 5 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -623.326596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.326596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.835636 (E_RNA) where: Base-Base interactions energy: -422.414 where: short stacking energy: -182.131 Base-Backbone interact. energy: -0.468 local terms energy: -202.954249 where: bonds (distance) C4'-P energy: -36.929 bonds (distance) P-C4' energy: -38.444 flat angles C4'-P-C4' energy: -48.833 flat angles P-C4'-P energy: -25.612 tors. eta vs tors. theta energy: -53.136 Dist. restrs. and SS energy: 2.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -630.544016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.544016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.761656 (E_RNA) where: Base-Base interactions energy: -418.993 where: short stacking energy: -185.564 Base-Backbone interact. energy: 0.971 local terms energy: -213.739563 where: bonds (distance) C4'-P energy: -41.153 bonds (distance) P-C4' energy: -46.206 flat angles C4'-P-C4' energy: -42.062 flat angles P-C4'-P energy: -33.640 tors. eta vs tors. theta energy: -50.679 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: 9, replica: 1 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -586.215428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.215428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.678498 (E_RNA) where: Base-Base interactions energy: -404.857 where: short stacking energy: -171.717 Base-Backbone interact. energy: -0.892 local terms energy: -181.928964 where: bonds (distance) C4'-P energy: -37.804 bonds (distance) P-C4' energy: -33.715 flat angles C4'-P-C4' energy: -41.827 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -49.688 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -563.206467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.206467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.048575 (E_RNA) where: Base-Base interactions energy: -370.803 where: short stacking energy: -146.805 Base-Backbone interact. energy: -0.027 local terms energy: -193.218029 where: bonds (distance) C4'-P energy: -29.616 bonds (distance) P-C4' energy: -49.906 flat angles C4'-P-C4' energy: -45.921 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -44.619 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: 1, replica: 9 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -818.574551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.574551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.490625 (E_RNA) where: Base-Base interactions energy: -560.228 where: short stacking energy: -238.677 Base-Backbone interact. energy: -0.915 local terms energy: -258.347149 where: bonds (distance) C4'-P energy: -47.661 bonds (distance) P-C4' energy: -46.636 flat angles C4'-P-C4' energy: -53.103 flat angles P-C4'-P energy: -38.248 tors. eta vs tors. theta energy: -72.699 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: 8 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -798.167590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.167590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.464523 (E_RNA) where: Base-Base interactions energy: -549.871 where: short stacking energy: -232.282 Base-Backbone interact. energy: -0.063 local terms energy: -250.530129 where: bonds (distance) C4'-P energy: -42.329 bonds (distance) P-C4' energy: -46.320 flat angles C4'-P-C4' energy: -48.307 flat angles P-C4'-P energy: -38.394 tors. eta vs tors. theta energy: -75.181 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: 3, replica: 7 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -775.119964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.119964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.725679 (E_RNA) where: Base-Base interactions energy: -534.316 where: short stacking energy: -224.121 Base-Backbone interact. energy: -0.215 local terms energy: -241.194298 where: bonds (distance) C4'-P energy: -44.147 bonds (distance) P-C4' energy: -42.227 flat angles C4'-P-C4' energy: -54.187 flat angles P-C4'-P energy: -30.187 tors. eta vs tors. theta energy: -70.446 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: 4, replica: 3 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -781.561799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.561799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.158249 (E_RNA) where: Base-Base interactions energy: -539.448 where: short stacking energy: -227.912 Base-Backbone interact. energy: -0.068 local terms energy: -242.642205 where: bonds (distance) C4'-P energy: -46.765 bonds (distance) P-C4' energy: -32.483 flat angles C4'-P-C4' energy: -52.238 flat angles P-C4'-P energy: -37.459 tors. eta vs tors. theta energy: -73.698 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -683.801212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.801212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.450988 (E_RNA) where: Base-Base interactions energy: -451.807 where: short stacking energy: -212.945 Base-Backbone interact. energy: -0.877 local terms energy: -232.766824 where: bonds (distance) C4'-P energy: -36.788 bonds (distance) P-C4' energy: -45.008 flat angles C4'-P-C4' energy: -47.482 flat angles P-C4'-P energy: -38.384 tors. eta vs tors. theta energy: -65.104 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: 6, replica: 10 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -669.225509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.225509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.425105 (E_RNA) where: Base-Base interactions energy: -442.756 where: short stacking energy: -204.605 Base-Backbone interact. energy: -0.593 local terms energy: -228.075843 where: bonds (distance) C4'-P energy: -46.605 bonds (distance) P-C4' energy: -38.590 flat angles C4'-P-C4' energy: -48.158 flat angles P-C4'-P energy: -30.805 tors. eta vs tors. theta energy: -63.918 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: 7, replica: 5 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -609.215513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.215513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.632383 (E_RNA) where: Base-Base interactions energy: -406.308 where: short stacking energy: -171.995 Base-Backbone interact. energy: -0.327 local terms energy: -203.997811 where: bonds (distance) C4'-P energy: -38.488 bonds (distance) P-C4' energy: -45.911 flat angles C4'-P-C4' energy: -44.384 flat angles P-C4'-P energy: -29.653 tors. eta vs tors. theta energy: -45.561 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: 8, replica: 2 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -651.980339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.980339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.717243 (E_RNA) where: Base-Base interactions energy: -453.231 where: short stacking energy: -193.095 Base-Backbone interact. energy: -2.519 local terms energy: -196.967350 where: bonds (distance) C4'-P energy: -35.614 bonds (distance) P-C4' energy: -31.126 flat angles C4'-P-C4' energy: -43.734 flat angles P-C4'-P energy: -30.647 tors. eta vs tors. theta energy: -55.846 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -594.139009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.139009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.246153 (E_RNA) where: Base-Base interactions energy: -386.349 where: short stacking energy: -165.051 Base-Backbone interact. energy: -0.620 local terms energy: -209.277747 where: bonds (distance) C4'-P energy: -42.930 bonds (distance) P-C4' energy: -41.816 flat angles C4'-P-C4' energy: -51.728 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -49.602 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: 10, replica: 6 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -538.465883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.465883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.966592 (E_RNA) where: Base-Base interactions energy: -337.831 where: short stacking energy: -149.234 Base-Backbone interact. energy: -2.246 local terms energy: -200.889695 where: bonds (distance) C4'-P energy: -41.709 bonds (distance) P-C4' energy: -41.814 flat angles C4'-P-C4' energy: -47.357 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -44.779 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: 1, replica: 9 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -836.932812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.932812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.432028 (E_RNA) where: Base-Base interactions energy: -574.085 where: short stacking energy: -249.059 Base-Backbone interact. energy: -0.652 local terms energy: -264.694912 where: bonds (distance) C4'-P energy: -47.580 bonds (distance) P-C4' energy: -48.852 flat angles C4'-P-C4' energy: -49.965 flat angles P-C4'-P energy: -41.137 tors. eta vs tors. theta energy: -77.162 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: 2, replica: 8 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -805.890342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.890342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.472576 (E_RNA) where: Base-Base interactions energy: -558.915 where: short stacking energy: -242.373 Base-Backbone interact. energy: -1.496 local terms energy: -248.061314 where: bonds (distance) C4'-P energy: -52.950 bonds (distance) P-C4' energy: -42.210 flat angles C4'-P-C4' energy: -41.107 flat angles P-C4'-P energy: -34.064 tors. eta vs tors. theta energy: -77.730 Dist. restrs. and SS energy: 2.582 (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: 337 Temperature: 1.000000 Total energy: -796.512590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.512590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.342959 (E_RNA) where: Base-Base interactions energy: -556.503 where: short stacking energy: -226.530 Base-Backbone interact. energy: -1.539 local terms energy: -239.300874 where: bonds (distance) C4'-P energy: -38.560 bonds (distance) P-C4' energy: -43.758 flat angles C4'-P-C4' energy: -53.339 flat angles P-C4'-P energy: -28.291 tors. eta vs tors. theta energy: -75.353 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: 4, replica: 3 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -776.597808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.597808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.995634 (E_RNA) where: Base-Base interactions energy: -528.181 where: short stacking energy: -224.012 Base-Backbone interact. energy: -0.876 local terms energy: -247.938687 where: bonds (distance) C4'-P energy: -43.264 bonds (distance) P-C4' energy: -53.349 flat angles C4'-P-C4' energy: -46.220 flat angles P-C4'-P energy: -36.464 tors. eta vs tors. theta energy: -68.642 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: 4 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -677.173547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.173547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.773507 (E_RNA) where: Base-Base interactions energy: -455.616 where: short stacking energy: -186.441 Base-Backbone interact. energy: -0.622 local terms energy: -222.535465 where: bonds (distance) C4'-P energy: -40.560 bonds (distance) P-C4' energy: -36.381 flat angles C4'-P-C4' energy: -54.144 flat angles P-C4'-P energy: -33.220 tors. eta vs tors. theta energy: -58.230 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: 6, replica: 10 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -646.880738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.880738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.029559 (E_RNA) where: Base-Base interactions energy: -418.065 where: short stacking energy: -182.285 Base-Backbone interact. energy: -0.704 local terms energy: -229.260354 where: bonds (distance) C4'-P energy: -45.124 bonds (distance) P-C4' energy: -43.348 flat angles C4'-P-C4' energy: -47.152 flat angles P-C4'-P energy: -35.277 tors. eta vs tors. theta energy: -58.359 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -625.054312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.054312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.489999 (E_RNA) where: Base-Base interactions energy: -418.500 where: short stacking energy: -166.570 Base-Backbone interact. energy: -1.679 local terms energy: -206.310926 where: bonds (distance) C4'-P energy: -39.613 bonds (distance) P-C4' energy: -42.666 flat angles C4'-P-C4' energy: -44.197 flat angles P-C4'-P energy: -30.831 tors. eta vs tors. theta energy: -49.004 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: 8, replica: 2 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -624.144993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.144993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.845928 (E_RNA) where: Base-Base interactions energy: -415.963 where: short stacking energy: -176.360 Base-Backbone interact. energy: -1.417 local terms energy: -207.465308 where: bonds (distance) C4'-P energy: -40.170 bonds (distance) P-C4' energy: -44.311 flat angles C4'-P-C4' energy: -44.774 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -56.852 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: 1 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -600.923713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.923713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.198411 (E_RNA) where: Base-Base interactions energy: -401.530 where: short stacking energy: -179.812 Base-Backbone interact. energy: -0.827 local terms energy: -200.840812 where: bonds (distance) C4'-P energy: -33.806 bonds (distance) P-C4' energy: -45.370 flat angles C4'-P-C4' energy: -48.645 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -47.210 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: 6 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -541.461362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.461362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.380742 (E_RNA) where: Base-Base interactions energy: -366.546 where: short stacking energy: -149.671 Base-Backbone interact. energy: -3.672 local terms energy: -172.162528 where: bonds (distance) C4'-P energy: -41.957 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -35.674 flat angles P-C4'-P energy: -27.535 tors. eta vs tors. theta energy: -37.911 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: 1, replica: 9 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -819.129608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.129608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.028147 (E_RNA) where: Base-Base interactions energy: -565.752 where: short stacking energy: -232.965 Base-Backbone interact. energy: 0.342 local terms energy: -254.617481 where: bonds (distance) C4'-P energy: -46.831 bonds (distance) P-C4' energy: -48.386 flat angles C4'-P-C4' energy: -50.955 flat angles P-C4'-P energy: -30.726 tors. eta vs tors. theta energy: -77.720 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: 2, replica: 8 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -799.009739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.009739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.118731 (E_RNA) where: Base-Base interactions energy: -554.435 where: short stacking energy: -232.261 Base-Backbone interact. energy: -1.050 local terms energy: -245.634028 where: bonds (distance) C4'-P energy: -41.538 bonds (distance) P-C4' energy: -41.811 flat angles C4'-P-C4' energy: -53.292 flat angles P-C4'-P energy: -36.604 tors. eta vs tors. theta energy: -72.389 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: 3 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -784.082163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.082163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.824921 (E_RNA) where: Base-Base interactions energy: -558.253 where: short stacking energy: -236.012 Base-Backbone interact. energy: -0.560 local terms energy: -226.012735 where: bonds (distance) C4'-P energy: -46.737 bonds (distance) P-C4' energy: -35.181 flat angles C4'-P-C4' energy: -46.074 flat angles P-C4'-P energy: -27.661 tors. eta vs tors. theta energy: -70.360 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -779.429939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.429939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.184710 (E_RNA) where: Base-Base interactions energy: -537.776 where: short stacking energy: -229.629 Base-Backbone interact. energy: -1.212 local terms energy: -241.196250 where: bonds (distance) C4'-P energy: -39.040 bonds (distance) P-C4' energy: -46.698 flat angles C4'-P-C4' energy: -47.128 flat angles P-C4'-P energy: -33.062 tors. eta vs tors. theta energy: -75.268 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: 5, replica: 4 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -673.093919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.093919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.609987 (E_RNA) where: Base-Base interactions energy: -447.416 where: short stacking energy: -188.285 Base-Backbone interact. energy: -0.481 local terms energy: -227.713104 where: bonds (distance) C4'-P energy: -43.207 bonds (distance) P-C4' energy: -45.444 flat angles C4'-P-C4' energy: -43.995 flat angles P-C4'-P energy: -38.839 tors. eta vs tors. theta energy: -56.228 Dist. restrs. and SS energy: 2.516 (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: 10 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -633.047070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.047070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.450576 (E_RNA) where: Base-Base interactions energy: -420.823 where: short stacking energy: -184.717 Base-Backbone interact. energy: -0.237 local terms energy: -213.390399 where: bonds (distance) C4'-P energy: -40.719 bonds (distance) P-C4' energy: -44.683 flat angles C4'-P-C4' energy: -35.975 flat angles P-C4'-P energy: -33.740 tors. eta vs tors. theta energy: -58.274 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: 7, replica: 5 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -633.659513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.659513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.606439 (E_RNA) where: Base-Base interactions energy: -404.573 where: short stacking energy: -181.596 Base-Backbone interact. energy: -0.625 local terms energy: -229.408172 where: bonds (distance) C4'-P energy: -49.472 bonds (distance) P-C4' energy: -36.144 flat angles C4'-P-C4' energy: -56.133 flat angles P-C4'-P energy: -30.210 tors. eta vs tors. theta energy: -57.449 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: 8, replica: 2 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -626.796201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.796201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.634747 (E_RNA) where: Base-Base interactions energy: -410.740 where: short stacking energy: -184.520 Base-Backbone interact. energy: 0.074 local terms energy: -216.968730 where: bonds (distance) C4'-P energy: -43.087 bonds (distance) P-C4' energy: -39.771 flat angles C4'-P-C4' energy: -49.407 flat angles P-C4'-P energy: -26.055 tors. eta vs tors. theta energy: -58.648 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: 9, replica: 1 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -594.586422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.586422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.017422 (E_RNA) where: Base-Base interactions energy: -397.970 where: short stacking energy: -167.909 Base-Backbone interact. energy: 0.144 local terms energy: -199.191394 where: bonds (distance) C4'-P energy: -43.623 bonds (distance) P-C4' energy: -34.566 flat angles C4'-P-C4' energy: -35.299 flat angles P-C4'-P energy: -30.458 tors. eta vs tors. theta energy: -55.246 Dist. restrs. and SS energy: 2.431 (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: 338 Temperature: 1.350000 Total energy: -569.403831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.403831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.740709 (E_RNA) where: Base-Base interactions energy: -395.289 where: short stacking energy: -168.803 Base-Backbone interact. energy: -0.002 local terms energy: -177.449124 where: bonds (distance) C4'-P energy: -29.933 bonds (distance) P-C4' energy: -34.911 flat angles C4'-P-C4' energy: -38.797 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -52.285 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: 1, replica: 9 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -833.551928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.551928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.314115 (E_RNA) where: Base-Base interactions energy: -571.529 where: short stacking energy: -250.548 Base-Backbone interact. energy: -0.518 local terms energy: -262.267881 where: bonds (distance) C4'-P energy: -43.198 bonds (distance) P-C4' energy: -50.627 flat angles C4'-P-C4' energy: -50.181 flat angles P-C4'-P energy: -38.262 tors. eta vs tors. theta energy: -80.000 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: 2, replica: 8 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -806.575959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.575959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.982419 (E_RNA) where: Base-Base interactions energy: -550.037 where: short stacking energy: -237.894 Base-Backbone interact. energy: 0.034 local terms energy: -258.979872 where: bonds (distance) C4'-P energy: -55.795 bonds (distance) P-C4' energy: -44.212 flat angles C4'-P-C4' energy: -46.340 flat angles P-C4'-P energy: -38.400 tors. eta vs tors. theta energy: -74.233 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: 3, replica: 3 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -776.894797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.894797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.690114 (E_RNA) where: Base-Base interactions energy: -519.641 where: short stacking energy: -218.865 Base-Backbone interact. energy: -1.289 local terms energy: -256.760796 where: bonds (distance) C4'-P energy: -47.873 bonds (distance) P-C4' energy: -50.990 flat angles C4'-P-C4' energy: -51.191 flat angles P-C4'-P energy: -34.429 tors. eta vs tors. theta energy: -72.278 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: 4, replica: 7 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -771.610529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.610529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.129360 (E_RNA) where: Base-Base interactions energy: -517.159 where: short stacking energy: -216.892 Base-Backbone interact. energy: -0.662 local terms energy: -255.308295 where: bonds (distance) C4'-P energy: -46.966 bonds (distance) P-C4' energy: -48.369 flat angles C4'-P-C4' energy: -56.707 flat angles P-C4'-P energy: -27.766 tors. eta vs tors. theta energy: -75.500 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: 5, replica: 4 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -691.640376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.640376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.123765 (E_RNA) where: Base-Base interactions energy: -457.620 where: short stacking energy: -201.172 Base-Backbone interact. energy: -0.791 local terms energy: -235.713517 where: bonds (distance) C4'-P energy: -41.401 bonds (distance) P-C4' energy: -42.525 flat angles C4'-P-C4' energy: -49.815 flat angles P-C4'-P energy: -34.726 tors. eta vs tors. theta energy: -67.246 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: 6, replica: 5 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -652.581620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.581620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.421674 (E_RNA) where: Base-Base interactions energy: -440.414 where: short stacking energy: -178.597 Base-Backbone interact. energy: -0.895 local terms energy: -213.112757 where: bonds (distance) C4'-P energy: -40.530 bonds (distance) P-C4' energy: -45.717 flat angles C4'-P-C4' energy: -45.928 flat angles P-C4'-P energy: -30.553 tors. eta vs tors. theta energy: -50.385 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: 10 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -608.157963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.157963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.777841 (E_RNA) where: Base-Base interactions energy: -405.559 where: short stacking energy: -186.684 Base-Backbone interact. energy: -1.663 local terms energy: -203.555251 where: bonds (distance) C4'-P energy: -36.471 bonds (distance) P-C4' energy: -43.397 flat angles C4'-P-C4' energy: -43.845 flat angles P-C4'-P energy: -32.078 tors. eta vs tors. theta energy: -47.764 Dist. restrs. and SS energy: 2.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -608.689643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.689643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.521800 (E_RNA) where: Base-Base interactions energy: -414.729 where: short stacking energy: -170.742 Base-Backbone interact. energy: -0.990 local terms energy: -193.803210 where: bonds (distance) C4'-P energy: -41.592 bonds (distance) P-C4' energy: -38.435 flat angles C4'-P-C4' energy: -42.246 flat angles P-C4'-P energy: -26.843 tors. eta vs tors. theta energy: -44.687 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: 9, replica: 2 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -618.524706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.524706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.057831 (E_RNA) where: Base-Base interactions energy: -414.277 where: short stacking energy: -176.780 Base-Backbone interact. energy: 2.134 local terms energy: -208.914674 where: bonds (distance) C4'-P energy: -31.869 bonds (distance) P-C4' energy: -40.140 flat angles C4'-P-C4' energy: -50.383 flat angles P-C4'-P energy: -33.111 tors. eta vs tors. theta energy: -53.411 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: 6 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -568.764626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.764626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.981921 (E_RNA) where: Base-Base interactions energy: -384.298 where: short stacking energy: -164.031 Base-Backbone interact. energy: 2.877 local terms energy: -188.560876 where: bonds (distance) C4'-P energy: -30.489 bonds (distance) P-C4' energy: -35.563 flat angles C4'-P-C4' energy: -44.901 flat angles P-C4'-P energy: -28.895 tors. eta vs tors. theta energy: -48.713 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -834.878676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.878676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.627663 (E_RNA) where: Base-Base interactions energy: -556.637 where: short stacking energy: -240.958 Base-Backbone interact. energy: -3.360 local terms energy: -276.630991 where: bonds (distance) C4'-P energy: -51.946 bonds (distance) P-C4' energy: -50.356 flat angles C4'-P-C4' energy: -58.151 flat angles P-C4'-P energy: -32.055 tors. eta vs tors. theta energy: -84.123 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: 2, replica: 8 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -800.356427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.356427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.319573 (E_RNA) where: Base-Base interactions energy: -543.479 where: short stacking energy: -229.260 Base-Backbone interact. energy: -2.062 local terms energy: -255.778083 where: bonds (distance) C4'-P energy: -48.975 bonds (distance) P-C4' energy: -56.399 flat angles C4'-P-C4' energy: -49.666 flat angles P-C4'-P energy: -29.179 tors. eta vs tors. theta energy: -71.559 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: 3, replica: 3 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -783.284045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.284045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.692411 (E_RNA) where: Base-Base interactions energy: -534.137 where: short stacking energy: -227.121 Base-Backbone interact. energy: -0.947 local terms energy: -248.607708 where: bonds (distance) C4'-P energy: -39.598 bonds (distance) P-C4' energy: -50.257 flat angles C4'-P-C4' energy: -49.821 flat angles P-C4'-P energy: -32.372 tors. eta vs tors. theta energy: -76.560 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: 4, replica: 7 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -787.141053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.141053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.463081 (E_RNA) where: Base-Base interactions energy: -520.303 where: short stacking energy: -234.750 Base-Backbone interact. energy: -0.464 local terms energy: -267.695258 where: bonds (distance) C4'-P energy: -47.855 bonds (distance) P-C4' energy: -42.699 flat angles C4'-P-C4' energy: -59.609 flat angles P-C4'-P energy: -40.497 tors. eta vs tors. theta energy: -77.036 Dist. restrs. and SS energy: 1.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -679.801970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.801970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.369512 (E_RNA) where: Base-Base interactions energy: -455.903 where: short stacking energy: -204.172 Base-Backbone interact. energy: -0.499 local terms energy: -224.967920 where: bonds (distance) C4'-P energy: -47.076 bonds (distance) P-C4' energy: -47.251 flat angles C4'-P-C4' energy: -46.746 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -60.405 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: 6, replica: 5 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -659.705046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.705046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.925713 (E_RNA) where: Base-Base interactions energy: -444.836 where: short stacking energy: -194.312 Base-Backbone interact. energy: 3.649 local terms energy: -219.739453 where: bonds (distance) C4'-P energy: -48.996 bonds (distance) P-C4' energy: -45.746 flat angles C4'-P-C4' energy: -40.783 flat angles P-C4'-P energy: -30.130 tors. eta vs tors. theta energy: -54.085 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: 7, replica: 10 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -628.602457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.602457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.895384 (E_RNA) where: Base-Base interactions energy: -416.573 where: short stacking energy: -181.259 Base-Backbone interact. energy: -0.732 local terms energy: -212.590377 where: bonds (distance) C4'-P energy: -37.455 bonds (distance) P-C4' energy: -38.821 flat angles C4'-P-C4' energy: -51.035 flat angles P-C4'-P energy: -30.507 tors. eta vs tors. theta energy: -54.772 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: 8, replica: 1 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -626.551173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.551173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.632459 (E_RNA) where: Base-Base interactions energy: -417.910 where: short stacking energy: -171.231 Base-Backbone interact. energy: -0.485 local terms energy: -210.236829 where: bonds (distance) C4'-P energy: -42.237 bonds (distance) P-C4' energy: -45.001 flat angles C4'-P-C4' energy: -34.793 flat angles P-C4'-P energy: -30.336 tors. eta vs tors. theta energy: -57.871 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: 9, replica: 2 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -591.022931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.022931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.561223 (E_RNA) where: Base-Base interactions energy: -397.379 where: short stacking energy: -172.504 Base-Backbone interact. energy: -1.086 local terms energy: -194.096259 where: bonds (distance) C4'-P energy: -35.601 bonds (distance) P-C4' energy: -45.952 flat angles C4'-P-C4' energy: -47.935 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -44.646 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: 6 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -580.370733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.370733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.796177 (E_RNA) where: Base-Base interactions energy: -403.001 where: short stacking energy: -164.950 Base-Backbone interact. energy: 0.811 local terms energy: -179.605498 where: bonds (distance) C4'-P energy: -38.752 bonds (distance) P-C4' energy: -41.481 flat angles C4'-P-C4' energy: -35.246 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -40.466 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: 1, replica: 9 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -831.236914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.236914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.593634 (E_RNA) where: Base-Base interactions energy: -563.477 where: short stacking energy: -247.095 Base-Backbone interact. energy: -1.326 local terms energy: -267.790408 where: bonds (distance) C4'-P energy: -47.647 bonds (distance) P-C4' energy: -52.581 flat angles C4'-P-C4' energy: -51.456 flat angles P-C4'-P energy: -36.329 tors. eta vs tors. theta energy: -79.777 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: 2, replica: 8 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -804.556523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.556523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.862336 (E_RNA) where: Base-Base interactions energy: -564.961 where: short stacking energy: -231.511 Base-Backbone interact. energy: -0.511 local terms energy: -239.390900 where: bonds (distance) C4'-P energy: -47.051 bonds (distance) P-C4' energy: -37.475 flat angles C4'-P-C4' energy: -50.837 flat angles P-C4'-P energy: -35.429 tors. eta vs tors. theta energy: -68.599 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -787.893697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.893697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.724133 (E_RNA) where: Base-Base interactions energy: -533.227 where: short stacking energy: -226.864 Base-Backbone interact. energy: 0.073 local terms energy: -255.570173 where: bonds (distance) C4'-P energy: -50.066 bonds (distance) P-C4' energy: -45.193 flat angles C4'-P-C4' energy: -55.058 flat angles P-C4'-P energy: -33.178 tors. eta vs tors. theta energy: -72.075 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: 4, replica: 7 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -762.578046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.578046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.040974 (E_RNA) where: Base-Base interactions energy: -519.319 where: short stacking energy: -216.886 Base-Backbone interact. energy: -0.779 local terms energy: -243.942895 where: bonds (distance) C4'-P energy: -40.132 bonds (distance) P-C4' energy: -45.893 flat angles C4'-P-C4' energy: -47.364 flat angles P-C4'-P energy: -37.509 tors. eta vs tors. theta energy: -73.045 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -680.682636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.682636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.703004 (E_RNA) where: Base-Base interactions energy: -463.732 where: short stacking energy: -201.709 Base-Backbone interact. energy: -0.334 local terms energy: -217.636679 where: bonds (distance) C4'-P energy: -50.083 bonds (distance) P-C4' energy: -38.316 flat angles C4'-P-C4' energy: -42.374 flat angles P-C4'-P energy: -29.311 tors. eta vs tors. theta energy: -57.553 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: 5 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -645.263929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.263929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.097002 (E_RNA) where: Base-Base interactions energy: -437.402 where: short stacking energy: -183.315 Base-Backbone interact. energy: -1.876 local terms energy: -208.818901 where: bonds (distance) C4'-P energy: -46.042 bonds (distance) P-C4' energy: -47.755 flat angles C4'-P-C4' energy: -48.591 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -40.721 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: 7, replica: 10 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -616.227243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.227243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.503957 (E_RNA) where: Base-Base interactions energy: -402.533 where: short stacking energy: -181.326 Base-Backbone interact. energy: 0.161 local terms energy: -216.131631 where: bonds (distance) C4'-P energy: -40.937 bonds (distance) P-C4' energy: -45.028 flat angles C4'-P-C4' energy: -44.087 flat angles P-C4'-P energy: -28.472 tors. eta vs tors. theta energy: -57.608 Dist. restrs. and SS energy: 2.277 (S_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: 341 Temperature: 1.250000 Total energy: -617.101382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.101382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.796402 (E_RNA) where: Base-Base interactions energy: -421.133 where: short stacking energy: -174.839 Base-Backbone interact. energy: -0.766 local terms energy: -196.897784 where: bonds (distance) C4'-P energy: -34.853 bonds (distance) P-C4' energy: -50.155 flat angles C4'-P-C4' energy: -42.311 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -44.774 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: 9, replica: 2 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -587.441321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.441321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.882697 (E_RNA) where: Base-Base interactions energy: -401.473 where: short stacking energy: -174.546 Base-Backbone interact. energy: -2.744 local terms energy: -184.665249 where: bonds (distance) C4'-P energy: -40.782 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -48.218 flat angles P-C4'-P energy: -25.342 tors. eta vs tors. theta energy: -40.775 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: 10, replica: 6 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -603.244585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.244585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.511471 (E_RNA) where: Base-Base interactions energy: -408.856 where: short stacking energy: -174.931 Base-Backbone interact. energy: 0.152 local terms energy: -196.807442 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -37.370 flat angles C4'-P-C4' energy: -43.127 flat angles P-C4'-P energy: -26.058 tors. eta vs tors. theta energy: -56.247 Dist. restrs. and SS energy: 2.267 (S_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: 342 Temperature: 0.900000 Total energy: -829.587644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.587644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.133063 (E_RNA) where: Base-Base interactions energy: -563.905 where: short stacking energy: -250.353 Base-Backbone interact. energy: -0.647 local terms energy: -266.580839 where: bonds (distance) C4'-P energy: -46.327 bonds (distance) P-C4' energy: -49.744 flat angles C4'-P-C4' energy: -52.503 flat angles P-C4'-P energy: -36.100 tors. eta vs tors. theta energy: -81.907 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: 8 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -806.168285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.168285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.092254 (E_RNA) where: Base-Base interactions energy: -545.575 where: short stacking energy: -236.395 Base-Backbone interact. energy: -0.599 local terms energy: -261.918309 where: bonds (distance) C4'-P energy: -45.764 bonds (distance) P-C4' energy: -48.185 flat angles C4'-P-C4' energy: -54.181 flat angles P-C4'-P energy: -37.227 tors. eta vs tors. theta energy: -76.561 Dist. restrs. and SS energy: 1.924 (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: 3 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -776.160655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.160655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.370053 (E_RNA) where: Base-Base interactions energy: -549.554 where: short stacking energy: -222.676 Base-Backbone interact. energy: 0.220 local terms energy: -227.036192 where: bonds (distance) C4'-P energy: -42.396 bonds (distance) P-C4' energy: -38.430 flat angles C4'-P-C4' energy: -48.344 flat angles P-C4'-P energy: -33.310 tors. eta vs tors. theta energy: -64.557 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: 4, replica: 7 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -745.506142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.506142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.812812 (E_RNA) where: Base-Base interactions energy: -512.411 where: short stacking energy: -224.267 Base-Backbone interact. energy: -0.327 local terms energy: -235.074563 where: bonds (distance) C4'-P energy: -37.897 bonds (distance) P-C4' energy: -45.716 flat angles C4'-P-C4' energy: -47.494 flat angles P-C4'-P energy: -39.153 tors. eta vs tors. theta energy: -64.816 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: 5 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -641.627187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.627187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.683897 (E_RNA) where: Base-Base interactions energy: -428.187 where: short stacking energy: -186.582 Base-Backbone interact. energy: -0.562 local terms energy: -214.935148 where: bonds (distance) C4'-P energy: -38.780 bonds (distance) P-C4' energy: -38.056 flat angles C4'-P-C4' energy: -51.055 flat angles P-C4'-P energy: -29.351 tors. eta vs tors. theta energy: -57.694 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: 6, replica: 4 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -666.720596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.720596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.107391 (E_RNA) where: Base-Base interactions energy: -446.815 where: short stacking energy: -196.877 Base-Backbone interact. energy: -0.285 local terms energy: -222.007545 where: bonds (distance) C4'-P energy: -45.383 bonds (distance) P-C4' energy: -37.229 flat angles C4'-P-C4' energy: -49.732 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -65.249 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: 7, replica: 1 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -634.478618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.478618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.564263 (E_RNA) where: Base-Base interactions energy: -423.943 where: short stacking energy: -186.261 Base-Backbone interact. energy: -1.824 local terms energy: -210.797473 where: bonds (distance) C4'-P energy: -39.458 bonds (distance) P-C4' energy: -39.261 flat angles C4'-P-C4' energy: -48.516 flat angles P-C4'-P energy: -34.178 tors. eta vs tors. theta energy: -49.384 Dist. restrs. and SS energy: 2.086 (S_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: 342 Temperature: 1.250000 Total energy: -601.664256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.664256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.524920 (E_RNA) where: Base-Base interactions energy: -396.167 where: short stacking energy: -169.082 Base-Backbone interact. energy: -0.297 local terms energy: -206.060853 where: bonds (distance) C4'-P energy: -33.491 bonds (distance) P-C4' energy: -34.903 flat angles C4'-P-C4' energy: -44.485 flat angles P-C4'-P energy: -31.980 tors. eta vs tors. theta energy: -61.202 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: 9, replica: 2 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -586.510449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.510449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.107207 (E_RNA) where: Base-Base interactions energy: -383.777 where: short stacking energy: -172.141 Base-Backbone interact. energy: -1.206 local terms energy: -203.123998 where: bonds (distance) C4'-P energy: -36.271 bonds (distance) P-C4' energy: -38.618 flat angles C4'-P-C4' energy: -50.054 flat angles P-C4'-P energy: -27.630 tors. eta vs tors. theta energy: -50.552 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: 10, replica: 6 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -593.206681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.206681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.669983 (E_RNA) where: Base-Base interactions energy: -395.911 where: short stacking energy: -161.279 Base-Backbone interact. energy: -1.089 local terms energy: -196.669553 where: bonds (distance) C4'-P energy: -34.121 bonds (distance) P-C4' energy: -52.689 flat angles C4'-P-C4' energy: -42.642 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -45.186 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -817.316779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.316779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.596769 (E_RNA) where: Base-Base interactions energy: -563.622 where: short stacking energy: -239.873 Base-Backbone interact. energy: -0.863 local terms energy: -254.112492 where: bonds (distance) C4'-P energy: -46.045 bonds (distance) P-C4' energy: -39.936 flat angles C4'-P-C4' energy: -50.243 flat angles P-C4'-P energy: -42.485 tors. eta vs tors. theta energy: -75.403 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: 8 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -799.815952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.815952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.418332 (E_RNA) where: Base-Base interactions energy: -556.648 where: short stacking energy: -236.315 Base-Backbone interact. energy: -1.131 local terms energy: -242.639372 where: bonds (distance) C4'-P energy: -37.098 bonds (distance) P-C4' energy: -40.930 flat angles C4'-P-C4' energy: -50.168 flat angles P-C4'-P energy: -38.479 tors. eta vs tors. theta energy: -75.964 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -788.082986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.082986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.788820 (E_RNA) where: Base-Base interactions energy: -553.100 where: short stacking energy: -230.634 Base-Backbone interact. energy: -0.207 local terms energy: -235.481445 where: bonds (distance) C4'-P energy: -39.732 bonds (distance) P-C4' energy: -43.304 flat angles C4'-P-C4' energy: -54.303 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -72.277 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -783.878493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.878493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.635023 (E_RNA) where: Base-Base interactions energy: -549.611 where: short stacking energy: -233.148 Base-Backbone interact. energy: -1.578 local terms energy: -233.445286 where: bonds (distance) C4'-P energy: -44.551 bonds (distance) P-C4' energy: -32.383 flat angles C4'-P-C4' energy: -49.613 flat angles P-C4'-P energy: -32.674 tors. eta vs tors. theta energy: -74.224 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: 5, replica: 5 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -670.419422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.419422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.793587 (E_RNA) where: Base-Base interactions energy: -452.058 where: short stacking energy: -192.680 Base-Backbone interact. energy: -0.388 local terms energy: -218.346915 where: bonds (distance) C4'-P energy: -37.299 bonds (distance) P-C4' energy: -48.643 flat angles C4'-P-C4' energy: -47.003 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -59.867 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: 6, replica: 4 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -680.618216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.618216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.210647 (E_RNA) where: Base-Base interactions energy: -454.623 where: short stacking energy: -214.171 Base-Backbone interact. energy: -0.365 local terms energy: -227.223287 where: bonds (distance) C4'-P energy: -51.661 bonds (distance) P-C4' energy: -39.204 flat angles C4'-P-C4' energy: -45.360 flat angles P-C4'-P energy: -27.613 tors. eta vs tors. theta energy: -63.386 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: 1 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -623.395599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.395599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.370257 (E_RNA) where: Base-Base interactions energy: -425.591 where: short stacking energy: -191.377 Base-Backbone interact. energy: 1.152 local terms energy: -199.930826 where: bonds (distance) C4'-P energy: -38.089 bonds (distance) P-C4' energy: -39.893 flat angles C4'-P-C4' energy: -44.213 flat angles P-C4'-P energy: -30.032 tors. eta vs tors. theta energy: -47.704 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: 8, replica: 2 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -629.664179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.664179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.104819 (E_RNA) where: Base-Base interactions energy: -417.982 where: short stacking energy: -165.744 Base-Backbone interact. energy: 0.800 local terms energy: -213.922471 where: bonds (distance) C4'-P energy: -40.519 bonds (distance) P-C4' energy: -43.702 flat angles C4'-P-C4' energy: -48.343 flat angles P-C4'-P energy: -30.869 tors. eta vs tors. theta energy: -50.490 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: 9, replica: 10 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -607.343575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.343575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.472934 (E_RNA) where: Base-Base interactions energy: -417.508 where: short stacking energy: -182.638 Base-Backbone interact. energy: -0.791 local terms energy: -191.174278 where: bonds (distance) C4'-P energy: -32.023 bonds (distance) P-C4' energy: -41.230 flat angles C4'-P-C4' energy: -41.000 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -53.990 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: 10, replica: 6 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -565.780968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.780968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.392044 (E_RNA) where: Base-Base interactions energy: -372.128 where: short stacking energy: -149.611 Base-Backbone interact. energy: -1.253 local terms energy: -194.010332 where: bonds (distance) C4'-P energy: -29.462 bonds (distance) P-C4' energy: -51.307 flat angles C4'-P-C4' energy: -38.249 flat angles P-C4'-P energy: -34.398 tors. eta vs tors. theta energy: -40.594 Dist. restrs. and SS energy: 1.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -831.400746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.400746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.909153 (E_RNA) where: Base-Base interactions energy: -569.035 where: short stacking energy: -251.698 Base-Backbone interact. energy: 0.995 local terms energy: -265.869253 where: bonds (distance) C4'-P energy: -47.929 bonds (distance) P-C4' energy: -43.940 flat angles C4'-P-C4' energy: -52.098 flat angles P-C4'-P energy: -42.903 tors. eta vs tors. theta energy: -78.999 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: 2, replica: 8 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -800.731854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.731854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.534825 (E_RNA) where: Base-Base interactions energy: -553.815 where: short stacking energy: -231.991 Base-Backbone interact. energy: -2.276 local terms energy: -247.443443 where: bonds (distance) C4'-P energy: -47.302 bonds (distance) P-C4' energy: -50.440 flat angles C4'-P-C4' energy: -54.749 flat angles P-C4'-P energy: -32.147 tors. eta vs tors. theta energy: -62.805 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: 3, replica: 7 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -783.145811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.145811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.665823 (E_RNA) where: Base-Base interactions energy: -528.788 where: short stacking energy: -243.304 Base-Backbone interact. energy: -0.143 local terms energy: -255.734611 where: bonds (distance) C4'-P energy: -45.619 bonds (distance) P-C4' energy: -50.460 flat angles C4'-P-C4' energy: -51.314 flat angles P-C4'-P energy: -30.911 tors. eta vs tors. theta energy: -77.430 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: 344 Temperature: 1.050000 Total energy: -738.665432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.665432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.530100 (E_RNA) where: Base-Base interactions energy: -506.856 where: short stacking energy: -203.948 Base-Backbone interact. energy: 0.476 local terms energy: -233.150459 where: bonds (distance) C4'-P energy: -49.150 bonds (distance) P-C4' energy: -42.670 flat angles C4'-P-C4' energy: -46.569 flat angles P-C4'-P energy: -28.618 tors. eta vs tors. theta energy: -66.143 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -690.947516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.947516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.283605 (E_RNA) where: Base-Base interactions energy: -476.649 where: short stacking energy: -200.052 Base-Backbone interact. energy: -0.136 local terms energy: -215.498093 where: bonds (distance) C4'-P energy: -34.686 bonds (distance) P-C4' energy: -43.783 flat angles C4'-P-C4' energy: -47.856 flat angles P-C4'-P energy: -28.616 tors. eta vs tors. theta energy: -60.559 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: 5 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -689.425873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.425873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.167351 (E_RNA) where: Base-Base interactions energy: -461.457 where: short stacking energy: -197.251 Base-Backbone interact. energy: -0.187 local terms energy: -228.523013 where: bonds (distance) C4'-P energy: -44.132 bonds (distance) P-C4' energy: -39.938 flat angles C4'-P-C4' energy: -51.669 flat angles P-C4'-P energy: -28.890 tors. eta vs tors. theta energy: -63.894 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: 7, replica: 2 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -614.782337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.782337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.475953 (E_RNA) where: Base-Base interactions energy: -412.056 where: short stacking energy: -174.570 Base-Backbone interact. energy: 0.074 local terms energy: -204.493800 where: bonds (distance) C4'-P energy: -31.832 bonds (distance) P-C4' energy: -40.913 flat angles C4'-P-C4' energy: -45.182 flat angles P-C4'-P energy: -29.603 tors. eta vs tors. theta energy: -56.964 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: 8, replica: 1 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -608.624463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.624463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.277242 (E_RNA) where: Base-Base interactions energy: -409.717 where: short stacking energy: -175.416 Base-Backbone interact. energy: -0.647 local terms energy: -198.912827 where: bonds (distance) C4'-P energy: -35.486 bonds (distance) P-C4' energy: -48.462 flat angles C4'-P-C4' energy: -37.583 flat angles P-C4'-P energy: -27.686 tors. eta vs tors. theta energy: -49.695 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -591.107493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.107493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.230324 (E_RNA) where: Base-Base interactions energy: -413.542 where: short stacking energy: -171.555 Base-Backbone interact. energy: 2.669 local terms energy: -182.357429 where: bonds (distance) C4'-P energy: -35.864 bonds (distance) P-C4' energy: -34.053 flat angles C4'-P-C4' energy: -49.132 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -40.558 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: 10, replica: 10 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -574.646135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.646135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.784158 (E_RNA) where: Base-Base interactions energy: -374.264 where: short stacking energy: -151.565 Base-Backbone interact. energy: 3.228 local terms energy: -205.747885 where: bonds (distance) C4'-P energy: -38.952 bonds (distance) P-C4' energy: -44.844 flat angles C4'-P-C4' energy: -48.035 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -48.537 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: 1, replica: 9 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -832.768122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.768122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.500447 (E_RNA) where: Base-Base interactions energy: -563.721 where: short stacking energy: -253.389 Base-Backbone interact. energy: -0.082 local terms energy: -270.697431 where: bonds (distance) C4'-P energy: -53.883 bonds (distance) P-C4' energy: -41.555 flat angles C4'-P-C4' energy: -55.343 flat angles P-C4'-P energy: -39.905 tors. eta vs tors. theta energy: -80.012 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: 2, replica: 8 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -793.205605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.205605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.115655 (E_RNA) where: Base-Base interactions energy: -549.018 where: short stacking energy: -228.437 Base-Backbone interact. energy: -1.791 local terms energy: -243.306972 where: bonds (distance) C4'-P energy: -42.852 bonds (distance) P-C4' energy: -44.865 flat angles C4'-P-C4' energy: -47.960 flat angles P-C4'-P energy: -30.843 tors. eta vs tors. theta energy: -76.786 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: 7 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -800.503375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.503375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.422080 (E_RNA) where: Base-Base interactions energy: -545.435 where: short stacking energy: -240.218 Base-Backbone interact. energy: -1.123 local terms energy: -255.863939 where: bonds (distance) C4'-P energy: -40.714 bonds (distance) P-C4' energy: -40.701 flat angles C4'-P-C4' energy: -55.768 flat angles P-C4'-P energy: -37.846 tors. eta vs tors. theta energy: -80.835 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: 4, replica: 3 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -740.835218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.835218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.477897 (E_RNA) where: Base-Base interactions energy: -519.089 where: short stacking energy: -213.836 Base-Backbone interact. energy: -1.477 local terms energy: -222.911599 where: bonds (distance) C4'-P energy: -35.898 bonds (distance) P-C4' energy: -44.907 flat angles C4'-P-C4' energy: -46.919 flat angles P-C4'-P energy: -30.656 tors. eta vs tors. theta energy: -64.533 Dist. restrs. and SS energy: 2.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -720.654681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.654681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.013970 (E_RNA) where: Base-Base interactions energy: -491.735 where: short stacking energy: -202.449 Base-Backbone interact. energy: -0.307 local terms energy: -229.971580 where: bonds (distance) C4'-P energy: -42.146 bonds (distance) P-C4' energy: -49.421 flat angles C4'-P-C4' energy: -35.913 flat angles P-C4'-P energy: -32.498 tors. eta vs tors. theta energy: -69.994 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: 6, replica: 5 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -666.658952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.658952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.687782 (E_RNA) where: Base-Base interactions energy: -464.036 where: short stacking energy: -192.066 Base-Backbone interact. energy: 0.465 local terms energy: -204.117691 where: bonds (distance) C4'-P energy: -42.387 bonds (distance) P-C4' energy: -29.141 flat angles C4'-P-C4' energy: -47.952 flat angles P-C4'-P energy: -25.818 tors. eta vs tors. theta energy: -58.820 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: 7, replica: 2 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -628.862988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.862988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.552939 (E_RNA) where: Base-Base interactions energy: -419.936 where: short stacking energy: -187.490 Base-Backbone interact. energy: -0.447 local terms energy: -209.169565 where: bonds (distance) C4'-P energy: -40.304 bonds (distance) P-C4' energy: -43.120 flat angles C4'-P-C4' energy: -49.458 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -53.141 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: 8, replica: 1 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -624.255510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.255510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.553614 (E_RNA) where: Base-Base interactions energy: -419.611 where: short stacking energy: -174.845 Base-Backbone interact. energy: -0.857 local terms energy: -205.085791 where: bonds (distance) C4'-P energy: -39.856 bonds (distance) P-C4' energy: -38.558 flat angles C4'-P-C4' energy: -41.925 flat angles P-C4'-P energy: -36.319 tors. eta vs tors. theta energy: -48.428 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: 6 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -600.782809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.782809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.289263 (E_RNA) where: Base-Base interactions energy: -407.320 where: short stacking energy: -171.578 Base-Backbone interact. energy: 0.508 local terms energy: -194.476968 where: bonds (distance) C4'-P energy: -42.018 bonds (distance) P-C4' energy: -38.051 flat angles C4'-P-C4' energy: -40.975 flat angles P-C4'-P energy: -25.990 tors. eta vs tors. theta energy: -47.443 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -592.171791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.171791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.201447 (E_RNA) where: Base-Base interactions energy: -393.491 where: short stacking energy: -158.767 Base-Backbone interact. energy: -0.298 local terms energy: -199.413114 where: bonds (distance) C4'-P energy: -40.440 bonds (distance) P-C4' energy: -43.327 flat angles C4'-P-C4' energy: -40.654 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -50.046 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -832.153289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.153289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.466353 (E_RNA) where: Base-Base interactions energy: -563.898 where: short stacking energy: -247.100 Base-Backbone interact. energy: -0.985 local terms energy: -269.582941 where: bonds (distance) C4'-P energy: -45.663 bonds (distance) P-C4' energy: -50.638 flat angles C4'-P-C4' energy: -58.898 flat angles P-C4'-P energy: -38.218 tors. eta vs tors. theta energy: -76.166 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: 2, replica: 8 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -822.817687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.817687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.567165 (E_RNA) where: Base-Base interactions energy: -558.106 where: short stacking energy: -246.344 Base-Backbone interact. energy: -1.089 local terms energy: -265.372228 where: bonds (distance) C4'-P energy: -51.820 bonds (distance) P-C4' energy: -47.248 flat angles C4'-P-C4' energy: -46.911 flat angles P-C4'-P energy: -39.386 tors. eta vs tors. theta energy: -80.006 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: 3, replica: 7 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -808.309499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.309499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.448844 (E_RNA) where: Base-Base interactions energy: -557.437 where: short stacking energy: -235.993 Base-Backbone interact. energy: -0.176 local terms energy: -251.835414 where: bonds (distance) C4'-P energy: -51.619 bonds (distance) P-C4' energy: -34.062 flat angles C4'-P-C4' energy: -51.548 flat angles P-C4'-P energy: -35.407 tors. eta vs tors. theta energy: -79.200 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: 346 Temperature: 1.050000 Total energy: -722.763256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.763256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.778091 (E_RNA) where: Base-Base interactions energy: -496.573 where: short stacking energy: -202.183 Base-Backbone interact. energy: -0.725 local terms energy: -226.480176 where: bonds (distance) C4'-P energy: -41.219 bonds (distance) P-C4' energy: -45.935 flat angles C4'-P-C4' energy: -46.856 flat angles P-C4'-P energy: -32.812 tors. eta vs tors. theta energy: -59.659 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -671.120633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.120633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.764827 (E_RNA) where: Base-Base interactions energy: -449.511 where: short stacking energy: -191.495 Base-Backbone interact. energy: -0.973 local terms energy: -223.281139 where: bonds (distance) C4'-P energy: -40.020 bonds (distance) P-C4' energy: -44.542 flat angles C4'-P-C4' energy: -49.914 flat angles P-C4'-P energy: -31.094 tors. eta vs tors. theta energy: -57.711 Dist. restrs. and SS energy: 2.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -636.690348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.690348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.501583 (E_RNA) where: Base-Base interactions energy: -429.811 where: short stacking energy: -187.683 Base-Backbone interact. energy: -0.735 local terms energy: -207.955389 where: bonds (distance) C4'-P energy: -44.378 bonds (distance) P-C4' energy: -30.945 flat angles C4'-P-C4' energy: -47.293 flat angles P-C4'-P energy: -34.889 tors. eta vs tors. theta energy: -50.450 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: 1 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -640.442856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.442856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.588684 (E_RNA) where: Base-Base interactions energy: -416.829 where: short stacking energy: -175.248 Base-Backbone interact. energy: 0.109 local terms energy: -224.868093 where: bonds (distance) C4'-P energy: -47.164 bonds (distance) P-C4' energy: -43.337 flat angles C4'-P-C4' energy: -47.660 flat angles P-C4'-P energy: -28.946 tors. eta vs tors. theta energy: -57.761 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: 2 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -622.888793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.888793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.396308 (E_RNA) where: Base-Base interactions energy: -422.331 where: short stacking energy: -191.751 Base-Backbone interact. energy: 2.794 local terms energy: -203.858558 where: bonds (distance) C4'-P energy: -43.875 bonds (distance) P-C4' energy: -33.787 flat angles C4'-P-C4' energy: -46.425 flat angles P-C4'-P energy: -28.206 tors. eta vs tors. theta energy: -51.566 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: 10 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -598.588054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.588054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.085623 (E_RNA) where: Base-Base interactions energy: -392.349 where: short stacking energy: -178.116 Base-Backbone interact. energy: -0.106 local terms energy: -207.631324 where: bonds (distance) C4'-P energy: -42.010 bonds (distance) P-C4' energy: -45.298 flat angles C4'-P-C4' energy: -47.710 flat angles P-C4'-P energy: -27.104 tors. eta vs tors. theta energy: -45.509 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: 10, replica: 6 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -571.256491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.256491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.997016 (E_RNA) where: Base-Base interactions energy: -399.650 where: short stacking energy: -163.875 Base-Backbone interact. energy: -0.396 local terms energy: -172.951264 where: bonds (distance) C4'-P energy: -30.372 bonds (distance) P-C4' energy: -42.965 flat angles C4'-P-C4' energy: -35.506 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: -49.310 Dist. restrs. and SS energy: 1.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -831.688706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.688706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.631648 (E_RNA) where: Base-Base interactions energy: -565.819 where: short stacking energy: -242.004 Base-Backbone interact. energy: -0.886 local terms energy: -266.926360 where: bonds (distance) C4'-P energy: -46.390 bonds (distance) P-C4' energy: -51.035 flat angles C4'-P-C4' energy: -51.642 flat angles P-C4'-P energy: -36.208 tors. eta vs tors. theta energy: -81.652 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: 2, replica: 7 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -827.167341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.167341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.531536 (E_RNA) where: Base-Base interactions energy: -575.646 where: short stacking energy: -242.248 Base-Backbone interact. energy: 0.230 local terms energy: -254.115829 where: bonds (distance) C4'-P energy: -49.446 bonds (distance) P-C4' energy: -42.138 flat angles C4'-P-C4' energy: -45.304 flat angles P-C4'-P energy: -39.202 tors. eta vs tors. theta energy: -78.026 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: 3, replica: 8 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -806.151001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.151001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.786349 (E_RNA) where: Base-Base interactions energy: -546.520 where: short stacking energy: -228.041 Base-Backbone interact. energy: -1.044 local terms energy: -260.221517 where: bonds (distance) C4'-P energy: -49.178 bonds (distance) P-C4' energy: -38.750 flat angles C4'-P-C4' energy: -55.302 flat angles P-C4'-P energy: -40.254 tors. eta vs tors. theta energy: -76.738 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: 4, replica: 3 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -693.015560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.015560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.334796 (E_RNA) where: Base-Base interactions energy: -457.074 where: short stacking energy: -184.926 Base-Backbone interact. energy: -3.690 local terms energy: -232.571395 where: bonds (distance) C4'-P energy: -46.063 bonds (distance) P-C4' energy: -46.065 flat angles C4'-P-C4' energy: -54.149 flat angles P-C4'-P energy: -31.362 tors. eta vs tors. theta energy: -54.932 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: 5, replica: 4 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -659.184259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.184259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.108725 (E_RNA) where: Base-Base interactions energy: -443.287 where: short stacking energy: -197.274 Base-Backbone interact. energy: 0.186 local terms energy: -217.008249 where: bonds (distance) C4'-P energy: -43.765 bonds (distance) P-C4' energy: -39.356 flat angles C4'-P-C4' energy: -43.502 flat angles P-C4'-P energy: -34.546 tors. eta vs tors. theta energy: -55.840 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: 5 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -676.470969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.470969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.250342 (E_RNA) where: Base-Base interactions energy: -438.388 where: short stacking energy: -211.755 Base-Backbone interact. energy: -0.284 local terms energy: -238.578332 where: bonds (distance) C4'-P energy: -41.305 bonds (distance) P-C4' energy: -45.594 flat angles C4'-P-C4' energy: -51.497 flat angles P-C4'-P energy: -38.492 tors. eta vs tors. theta energy: -61.690 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -633.439651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.439651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.652119 (E_RNA) where: Base-Base interactions energy: -427.163 where: short stacking energy: -175.896 Base-Backbone interact. energy: -1.804 local terms energy: -206.684455 where: bonds (distance) C4'-P energy: -35.754 bonds (distance) P-C4' energy: -46.416 flat angles C4'-P-C4' energy: -41.465 flat angles P-C4'-P energy: -32.035 tors. eta vs tors. theta energy: -51.015 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: 2 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -613.994846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.994846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.447288 (E_RNA) where: Base-Base interactions energy: -415.954 where: short stacking energy: -179.530 Base-Backbone interact. energy: -0.537 local terms energy: -199.956588 where: bonds (distance) C4'-P energy: -33.337 bonds (distance) P-C4' energy: -38.831 flat angles C4'-P-C4' energy: -44.812 flat angles P-C4'-P energy: -28.258 tors. eta vs tors. theta energy: -54.719 Dist. restrs. and SS energy: 2.452 (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: 10 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -590.507969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.507969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.016952 (E_RNA) where: Base-Base interactions energy: -387.130 where: short stacking energy: -171.723 Base-Backbone interact. energy: -0.666 local terms energy: -205.221053 where: bonds (distance) C4'-P energy: -36.330 bonds (distance) P-C4' energy: -44.718 flat angles C4'-P-C4' energy: -42.402 flat angles P-C4'-P energy: -27.700 tors. eta vs tors. theta energy: -54.071 Dist. restrs. and SS energy: 2.509 (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: 6 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -562.846924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.846924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.734483 (E_RNA) where: Base-Base interactions energy: -407.477 where: short stacking energy: -170.053 Base-Backbone interact. energy: -0.435 local terms energy: -156.822881 where: bonds (distance) C4'-P energy: -31.354 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -33.899 flat angles P-C4'-P energy: -13.260 tors. eta vs tors. theta energy: -51.138 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: 1, replica: 7 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -840.681903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.681903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.772984 (E_RNA) where: Base-Base interactions energy: -573.358 where: short stacking energy: -242.359 Base-Backbone interact. energy: -0.698 local terms energy: -267.717167 where: bonds (distance) C4'-P energy: -45.367 bonds (distance) P-C4' energy: -53.201 flat angles C4'-P-C4' energy: -60.096 flat angles P-C4'-P energy: -34.349 tors. eta vs tors. theta energy: -74.704 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: 9 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -827.245203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.245203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.569198 (E_RNA) where: Base-Base interactions energy: -568.854 where: short stacking energy: -242.400 Base-Backbone interact. energy: -0.197 local terms energy: -260.517994 where: bonds (distance) C4'-P energy: -44.287 bonds (distance) P-C4' energy: -45.523 flat angles C4'-P-C4' energy: -54.450 flat angles P-C4'-P energy: -39.720 tors. eta vs tors. theta energy: -76.538 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: 3, replica: 8 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -799.770622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.770622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.451640 (E_RNA) where: Base-Base interactions energy: -554.388 where: short stacking energy: -229.453 Base-Backbone interact. energy: -1.686 local terms energy: -246.377347 where: bonds (distance) C4'-P energy: -43.272 bonds (distance) P-C4' energy: -42.201 flat angles C4'-P-C4' energy: -55.494 flat angles P-C4'-P energy: -34.686 tors. eta vs tors. theta energy: -70.724 Dist. restrs. and SS energy: 2.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -701.588531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.588531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.878136 (E_RNA) where: Base-Base interactions energy: -490.148 where: short stacking energy: -216.691 Base-Backbone interact. energy: -2.019 local terms energy: -209.711067 where: bonds (distance) C4'-P energy: -32.429 bonds (distance) P-C4' energy: -44.652 flat angles C4'-P-C4' energy: -45.790 flat angles P-C4'-P energy: -27.150 tors. eta vs tors. theta energy: -59.689 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -663.006281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.006281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.486386 (E_RNA) where: Base-Base interactions energy: -442.231 where: short stacking energy: -199.600 Base-Backbone interact. energy: -0.921 local terms energy: -221.334036 where: bonds (distance) C4'-P energy: -46.066 bonds (distance) P-C4' energy: -33.268 flat angles C4'-P-C4' energy: -50.049 flat angles P-C4'-P energy: -28.840 tors. eta vs tors. theta energy: -63.112 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: 6, replica: 4 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -648.734853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.734853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.752249 (E_RNA) where: Base-Base interactions energy: -427.506 where: short stacking energy: -175.169 Base-Backbone interact. energy: 1.705 local terms energy: -224.950777 where: bonds (distance) C4'-P energy: -43.562 bonds (distance) P-C4' energy: -46.982 flat angles C4'-P-C4' energy: -48.392 flat angles P-C4'-P energy: -31.727 tors. eta vs tors. theta energy: -54.287 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: 7, replica: 2 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -630.998673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.998673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.823471 (E_RNA) where: Base-Base interactions energy: -417.914 where: short stacking energy: -184.539 Base-Backbone interact. energy: -0.096 local terms energy: -215.812947 where: bonds (distance) C4'-P energy: -47.849 bonds (distance) P-C4' energy: -37.031 flat angles C4'-P-C4' energy: -51.672 flat angles P-C4'-P energy: -26.802 tors. eta vs tors. theta energy: -52.459 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: 348 Temperature: 1.250000 Total energy: -587.429609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.429609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.988636 (E_RNA) where: Base-Base interactions energy: -397.190 where: short stacking energy: -169.649 Base-Backbone interact. energy: -0.653 local terms energy: -191.146362 where: bonds (distance) C4'-P energy: -36.453 bonds (distance) P-C4' energy: -41.413 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -29.579 tors. eta vs tors. theta energy: -51.690 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: 9, replica: 6 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -580.313947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.313947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.967736 (E_RNA) where: Base-Base interactions energy: -383.219 where: short stacking energy: -158.037 Base-Backbone interact. energy: -0.430 local terms energy: -198.318102 where: bonds (distance) C4'-P energy: -42.020 bonds (distance) P-C4' energy: -42.746 flat angles C4'-P-C4' energy: -47.848 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -42.544 Dist. restrs. and SS energy: 1.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -568.580426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.580426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.695395 (E_RNA) where: Base-Base interactions energy: -374.048 where: short stacking energy: -164.956 Base-Backbone interact. energy: -1.097 local terms energy: -195.549737 where: bonds (distance) C4'-P energy: -43.592 bonds (distance) P-C4' energy: -36.147 flat angles C4'-P-C4' energy: -42.930 flat angles P-C4'-P energy: -28.500 tors. eta vs tors. theta energy: -44.381 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: 1, replica: 7 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -826.717532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.717532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.243044 (E_RNA) where: Base-Base interactions energy: -566.148 where: short stacking energy: -240.810 Base-Backbone interact. energy: -0.606 local terms energy: -260.489107 where: bonds (distance) C4'-P energy: -40.284 bonds (distance) P-C4' energy: -52.743 flat angles C4'-P-C4' energy: -57.761 flat angles P-C4'-P energy: -34.402 tors. eta vs tors. theta energy: -75.299 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: 8 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -788.194385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.194385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.660999 (E_RNA) where: Base-Base interactions energy: -549.366 where: short stacking energy: -223.351 Base-Backbone interact. energy: -0.779 local terms energy: -239.516564 where: bonds (distance) C4'-P energy: -45.204 bonds (distance) P-C4' energy: -43.782 flat angles C4'-P-C4' energy: -52.485 flat angles P-C4'-P energy: -30.327 tors. eta vs tors. theta energy: -67.719 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: 3, replica: 9 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -803.282184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.282184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.544614 (E_RNA) where: Base-Base interactions energy: -557.776 where: short stacking energy: -223.746 Base-Backbone interact. energy: -0.004 local terms energy: -246.765229 where: bonds (distance) C4'-P energy: -56.148 bonds (distance) P-C4' energy: -41.005 flat angles C4'-P-C4' energy: -47.334 flat angles P-C4'-P energy: -30.580 tors. eta vs tors. theta energy: -71.699 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: 4, replica: 3 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -723.173386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.173386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.278876 (E_RNA) where: Base-Base interactions energy: -499.310 where: short stacking energy: -215.218 Base-Backbone interact. energy: -0.936 local terms energy: -225.032509 where: bonds (distance) C4'-P energy: -45.724 bonds (distance) P-C4' energy: -41.502 flat angles C4'-P-C4' energy: -46.271 flat angles P-C4'-P energy: -32.624 tors. eta vs tors. theta energy: -58.911 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: 5, replica: 5 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -654.870496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.870496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.889038 (E_RNA) where: Base-Base interactions energy: -430.827 where: short stacking energy: -189.526 Base-Backbone interact. energy: -0.456 local terms energy: -228.605949 where: bonds (distance) C4'-P energy: -45.269 bonds (distance) P-C4' energy: -44.984 flat angles C4'-P-C4' energy: -52.096 flat angles P-C4'-P energy: -29.590 tors. eta vs tors. theta energy: -56.668 Dist. restrs. and SS energy: 5.019 (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: 4 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -667.160676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.160676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.774735 (E_RNA) where: Base-Base interactions energy: -444.156 where: short stacking energy: -200.897 Base-Backbone interact. energy: -0.167 local terms energy: -224.451684 where: bonds (distance) C4'-P energy: -38.624 bonds (distance) P-C4' energy: -42.262 flat angles C4'-P-C4' energy: -48.512 flat angles P-C4'-P energy: -28.122 tors. eta vs tors. theta energy: -66.933 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: 7, replica: 2 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -621.098002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.098002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.291949 (E_RNA) where: Base-Base interactions energy: -408.521 where: short stacking energy: -183.820 Base-Backbone interact. energy: -0.488 local terms energy: -215.283499 where: bonds (distance) C4'-P energy: -41.607 bonds (distance) P-C4' energy: -41.561 flat angles C4'-P-C4' energy: -48.101 flat angles P-C4'-P energy: -28.612 tors. eta vs tors. theta energy: -55.403 Dist. restrs. and SS energy: 3.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -604.848342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.848342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.783951 (E_RNA) where: Base-Base interactions energy: -400.132 where: short stacking energy: -162.980 Base-Backbone interact. energy: -0.031 local terms energy: -206.621093 where: bonds (distance) C4'-P energy: -42.973 bonds (distance) P-C4' energy: -35.766 flat angles C4'-P-C4' energy: -42.255 flat angles P-C4'-P energy: -30.901 tors. eta vs tors. theta energy: -54.725 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: 6 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -574.088943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.088943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.093353 (E_RNA) where: Base-Base interactions energy: -386.491 where: short stacking energy: -165.568 Base-Backbone interact. energy: 0.779 local terms energy: -189.381324 where: bonds (distance) C4'-P energy: -34.010 bonds (distance) P-C4' energy: -38.385 flat angles C4'-P-C4' energy: -46.101 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -51.867 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -568.185078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.185078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.511879 (E_RNA) where: Base-Base interactions energy: -371.757 where: short stacking energy: -151.868 Base-Backbone interact. energy: -0.984 local terms energy: -196.770305 where: bonds (distance) C4'-P energy: -35.993 bonds (distance) P-C4' energy: -42.758 flat angles C4'-P-C4' energy: -41.505 flat angles P-C4'-P energy: -26.860 tors. eta vs tors. theta energy: -49.653 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -839.556651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.556651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.477249 (E_RNA) where: Base-Base interactions energy: -580.512 where: short stacking energy: -251.921 Base-Backbone interact. energy: -1.543 local terms energy: -258.422349 where: bonds (distance) C4'-P energy: -41.688 bonds (distance) P-C4' energy: -43.876 flat angles C4'-P-C4' energy: -55.875 flat angles P-C4'-P energy: -37.256 tors. eta vs tors. theta energy: -79.727 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: 2, replica: 8 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -801.106342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.106342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.230828 (E_RNA) where: Base-Base interactions energy: -549.965 where: short stacking energy: -241.652 Base-Backbone interact. energy: 0.305 local terms energy: -253.570741 where: bonds (distance) C4'-P energy: -43.518 bonds (distance) P-C4' energy: -48.757 flat angles C4'-P-C4' energy: -56.319 flat angles P-C4'-P energy: -29.612 tors. eta vs tors. theta energy: -75.365 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: 3, replica: 9 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -797.188504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.188504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.459706 (E_RNA) where: Base-Base interactions energy: -546.023 where: short stacking energy: -230.801 Base-Backbone interact. energy: -0.482 local terms energy: -251.954097 where: bonds (distance) C4'-P energy: -48.709 bonds (distance) P-C4' energy: -44.670 flat angles C4'-P-C4' energy: -51.548 flat angles P-C4'-P energy: -28.333 tors. eta vs tors. theta energy: -78.694 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: 3 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -720.065599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.065599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.777079 (E_RNA) where: Base-Base interactions energy: -488.929 where: short stacking energy: -216.433 Base-Backbone interact. energy: -0.349 local terms energy: -231.499531 where: bonds (distance) C4'-P energy: -46.908 bonds (distance) P-C4' energy: -41.946 flat angles C4'-P-C4' energy: -51.499 flat angles P-C4'-P energy: -31.032 tors. eta vs tors. theta energy: -60.115 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: 5, replica: 4 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -693.723856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.723856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.043812 (E_RNA) where: Base-Base interactions energy: -478.659 where: short stacking energy: -202.366 Base-Backbone interact. energy: -0.890 local terms energy: -216.495168 where: bonds (distance) C4'-P energy: -39.749 bonds (distance) P-C4' energy: -42.253 flat angles C4'-P-C4' energy: -47.900 flat angles P-C4'-P energy: -27.817 tors. eta vs tors. theta energy: -58.776 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: 6, replica: 5 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -655.496724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.496724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.430353 (E_RNA) where: Base-Base interactions energy: -442.945 where: short stacking energy: -189.440 Base-Backbone interact. energy: -0.364 local terms energy: -213.121542 where: bonds (distance) C4'-P energy: -32.801 bonds (distance) P-C4' energy: -46.007 flat angles C4'-P-C4' energy: -44.159 flat angles P-C4'-P energy: -37.264 tors. eta vs tors. theta energy: -52.890 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: 7, replica: 2 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -630.238852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.238852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.291202 (E_RNA) where: Base-Base interactions energy: -424.897 where: short stacking energy: -189.806 Base-Backbone interact. energy: -0.486 local terms energy: -205.908039 where: bonds (distance) C4'-P energy: -38.788 bonds (distance) P-C4' energy: -33.847 flat angles C4'-P-C4' energy: -43.203 flat angles P-C4'-P energy: -30.086 tors. eta vs tors. theta energy: -59.985 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: 8, replica: 1 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -627.534960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.534960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.091034 (E_RNA) where: Base-Base interactions energy: -402.303 where: short stacking energy: -170.337 Base-Backbone interact. energy: -2.140 local terms energy: -225.647823 where: bonds (distance) C4'-P energy: -43.416 bonds (distance) P-C4' energy: -41.842 flat angles C4'-P-C4' energy: -49.766 flat angles P-C4'-P energy: -33.967 tors. eta vs tors. theta energy: -56.658 Dist. restrs. and SS energy: 2.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -607.672535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.672535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.589108 (E_RNA) where: Base-Base interactions energy: -416.093 where: short stacking energy: -182.948 Base-Backbone interact. energy: -0.283 local terms energy: -193.213141 where: bonds (distance) C4'-P energy: -38.681 bonds (distance) P-C4' energy: -35.232 flat angles C4'-P-C4' energy: -45.241 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -51.479 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: 10, replica: 6 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -587.054696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.054696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.084093 (E_RNA) where: Base-Base interactions energy: -393.174 where: short stacking energy: -172.821 Base-Backbone interact. energy: -1.375 local terms energy: -193.534672 where: bonds (distance) C4'-P energy: -33.646 bonds (distance) P-C4' energy: -43.943 flat angles C4'-P-C4' energy: -44.445 flat angles P-C4'-P energy: -27.443 tors. eta vs tors. theta energy: -44.058 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: 1, replica: 7 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -846.517489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.517489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.912831 (E_RNA) where: Base-Base interactions energy: -588.737 where: short stacking energy: -246.782 Base-Backbone interact. energy: -0.665 local terms energy: -259.510613 where: bonds (distance) C4'-P energy: -42.657 bonds (distance) P-C4' energy: -45.241 flat angles C4'-P-C4' energy: -56.122 flat angles P-C4'-P energy: -40.119 tors. eta vs tors. theta energy: -75.371 Dist. restrs. and SS energy: 2.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -803.385655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.385655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.377783 (E_RNA) where: Base-Base interactions energy: -557.638 where: short stacking energy: -220.685 Base-Backbone interact. energy: 1.733 local terms energy: -250.472597 where: bonds (distance) C4'-P energy: -56.117 bonds (distance) P-C4' energy: -45.008 flat angles C4'-P-C4' energy: -44.887 flat angles P-C4'-P energy: -27.775 tors. eta vs tors. theta energy: -76.686 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: 3, replica: 8 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -786.141997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.141997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.753485 (E_RNA) where: Base-Base interactions energy: -537.905 where: short stacking energy: -220.153 Base-Backbone interact. energy: -0.736 local terms energy: -249.112839 where: bonds (distance) C4'-P energy: -47.731 bonds (distance) P-C4' energy: -45.892 flat angles C4'-P-C4' energy: -52.167 flat angles P-C4'-P energy: -33.304 tors. eta vs tors. theta energy: -70.018 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: 4 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -689.012673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.012673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.699249 (E_RNA) where: Base-Base interactions energy: -460.378 where: short stacking energy: -180.437 Base-Backbone interact. energy: -0.137 local terms energy: -229.184218 where: bonds (distance) C4'-P energy: -39.693 bonds (distance) P-C4' energy: -48.728 flat angles C4'-P-C4' energy: -54.669 flat angles P-C4'-P energy: -36.245 tors. eta vs tors. theta energy: -49.849 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: 3 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -677.179755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.179755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.690326 (E_RNA) where: Base-Base interactions energy: -460.376 where: short stacking energy: -196.467 Base-Backbone interact. energy: -0.662 local terms energy: -217.652153 where: bonds (distance) C4'-P energy: -40.207 bonds (distance) P-C4' energy: -41.984 flat angles C4'-P-C4' energy: -44.164 flat angles P-C4'-P energy: -30.092 tors. eta vs tors. theta energy: -61.204 Dist. restrs. and SS energy: 1.511 (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: 5 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -652.373891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.373891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.841470 (E_RNA) where: Base-Base interactions energy: -431.084 where: short stacking energy: -168.096 Base-Backbone interact. energy: -0.278 local terms energy: -222.479142 where: bonds (distance) C4'-P energy: -45.269 bonds (distance) P-C4' energy: -47.257 flat angles C4'-P-C4' energy: -45.465 flat angles P-C4'-P energy: -37.364 tors. eta vs tors. theta energy: -47.124 Dist. restrs. and SS energy: 1.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -619.340890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.340890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.764839 (E_RNA) where: Base-Base interactions energy: -412.583 where: short stacking energy: -174.758 Base-Backbone interact. energy: -1.019 local terms energy: -207.163060 where: bonds (distance) C4'-P energy: -40.551 bonds (distance) P-C4' energy: -46.757 flat angles C4'-P-C4' energy: -49.630 flat angles P-C4'-P energy: -28.333 tors. eta vs tors. theta energy: -41.892 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: 1 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -601.287169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.287169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.795030 (E_RNA) where: Base-Base interactions energy: -397.726 where: short stacking energy: -169.180 Base-Backbone interact. energy: 0.026 local terms energy: -207.094502 where: bonds (distance) C4'-P energy: -34.736 bonds (distance) P-C4' energy: -47.401 flat angles C4'-P-C4' energy: -44.896 flat angles P-C4'-P energy: -28.414 tors. eta vs tors. theta energy: -51.648 Dist. restrs. and SS energy: 3.508 (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: 10 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -591.423493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.423493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.006674 (E_RNA) where: Base-Base interactions energy: -410.923 where: short stacking energy: -166.882 Base-Backbone interact. energy: 1.156 local terms energy: -186.240109 where: bonds (distance) C4'-P energy: -29.794 bonds (distance) P-C4' energy: -32.926 flat angles C4'-P-C4' energy: -41.080 flat angles P-C4'-P energy: -32.099 tors. eta vs tors. theta energy: -50.341 Dist. restrs. and SS energy: 4.583 (S_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: 351 Temperature: 1.350000 Total energy: -564.517242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.517242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.502570 (E_RNA) where: Base-Base interactions energy: -373.584 where: short stacking energy: -158.858 Base-Backbone interact. energy: 0.843 local terms energy: -192.761458 where: bonds (distance) C4'-P energy: -31.549 bonds (distance) P-C4' energy: -40.657 flat angles C4'-P-C4' energy: -48.465 flat angles P-C4'-P energy: -28.798 tors. eta vs tors. theta energy: -43.293 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: 1, replica: 7 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -824.857103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.857103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.768227 (E_RNA) where: Base-Base interactions energy: -563.378 where: short stacking energy: -227.645 Base-Backbone interact. energy: -1.891 local terms energy: -262.499480 where: bonds (distance) C4'-P energy: -44.571 bonds (distance) P-C4' energy: -51.654 flat angles C4'-P-C4' energy: -52.951 flat angles P-C4'-P energy: -35.334 tors. eta vs tors. theta energy: -77.989 Dist. restrs. and SS energy: 2.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -795.583207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.583207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.029031 (E_RNA) where: Base-Base interactions energy: -556.672 where: short stacking energy: -231.102 Base-Backbone interact. energy: -0.257 local terms energy: -241.099597 where: bonds (distance) C4'-P energy: -41.785 bonds (distance) P-C4' energy: -41.974 flat angles C4'-P-C4' energy: -51.769 flat angles P-C4'-P energy: -34.769 tors. eta vs tors. theta energy: -70.804 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: 3, replica: 8 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -776.862903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.862903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.366674 (E_RNA) where: Base-Base interactions energy: -541.032 where: short stacking energy: -228.044 Base-Backbone interact. energy: -0.405 local terms energy: -235.929864 where: bonds (distance) C4'-P energy: -42.763 bonds (distance) P-C4' energy: -45.567 flat angles C4'-P-C4' energy: -52.713 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -72.910 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: 4, replica: 4 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -669.698577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.698577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.566684 (E_RNA) where: Base-Base interactions energy: -438.880 where: short stacking energy: -187.120 Base-Backbone interact. energy: -0.165 local terms energy: -232.520980 where: bonds (distance) C4'-P energy: -48.762 bonds (distance) P-C4' energy: -43.155 flat angles C4'-P-C4' energy: -47.387 flat angles P-C4'-P energy: -30.173 tors. eta vs tors. theta energy: -63.044 Dist. restrs. and SS energy: 1.868 (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: 3 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -692.358570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.358570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.979363 (E_RNA) where: Base-Base interactions energy: -472.437 where: short stacking energy: -215.011 Base-Backbone interact. energy: -1.234 local terms energy: -219.308286 where: bonds (distance) C4'-P energy: -39.336 bonds (distance) P-C4' energy: -33.788 flat angles C4'-P-C4' energy: -54.287 flat angles P-C4'-P energy: -32.820 tors. eta vs tors. theta energy: -59.078 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: 6, replica: 5 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -662.184307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.184307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.121000 (E_RNA) where: Base-Base interactions energy: -448.049 where: short stacking energy: -186.990 Base-Backbone interact. energy: -1.573 local terms energy: -214.499372 where: bonds (distance) C4'-P energy: -45.914 bonds (distance) P-C4' energy: -37.681 flat angles C4'-P-C4' energy: -46.653 flat angles P-C4'-P energy: -29.325 tors. eta vs tors. theta energy: -54.926 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: 7, replica: 2 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -628.706687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.706687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.358898 (E_RNA) where: Base-Base interactions energy: -410.406 where: short stacking energy: -169.231 Base-Backbone interact. energy: -0.710 local terms energy: -219.242824 where: bonds (distance) C4'-P energy: -44.561 bonds (distance) P-C4' energy: -44.094 flat angles C4'-P-C4' energy: -46.679 flat angles P-C4'-P energy: -32.492 tors. eta vs tors. theta energy: -51.416 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: 8, replica: 1 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -606.614028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.614028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.278858 (E_RNA) where: Base-Base interactions energy: -401.006 where: short stacking energy: -178.177 Base-Backbone interact. energy: -0.578 local terms energy: -207.694110 where: bonds (distance) C4'-P energy: -38.834 bonds (distance) P-C4' energy: -30.868 flat angles C4'-P-C4' energy: -47.082 flat angles P-C4'-P energy: -34.767 tors. eta vs tors. theta energy: -56.143 Dist. restrs. and SS energy: 2.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -590.477361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.477361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.750242 (E_RNA) where: Base-Base interactions energy: -387.614 where: short stacking energy: -155.044 Base-Backbone interact. energy: -0.187 local terms energy: -204.949460 where: bonds (distance) C4'-P energy: -32.369 bonds (distance) P-C4' energy: -45.295 flat angles C4'-P-C4' energy: -46.231 flat angles P-C4'-P energy: -33.464 tors. eta vs tors. theta energy: -47.590 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: 6 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -584.347004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.347004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.116664 (E_RNA) where: Base-Base interactions energy: -404.127 where: short stacking energy: -177.913 Base-Backbone interact. energy: 2.434 local terms energy: -183.424215 where: bonds (distance) C4'-P energy: -37.801 bonds (distance) P-C4' energy: -37.798 flat angles C4'-P-C4' energy: -35.995 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -51.837 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: 1, replica: 7 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -825.523048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.523048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.865295 (E_RNA) where: Base-Base interactions energy: -562.023 where: short stacking energy: -242.409 Base-Backbone interact. energy: -0.702 local terms energy: -263.140079 where: bonds (distance) C4'-P energy: -48.737 bonds (distance) P-C4' energy: -48.521 flat angles C4'-P-C4' energy: -54.442 flat angles P-C4'-P energy: -36.111 tors. eta vs tors. theta energy: -75.328 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: 2, replica: 8 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -795.995958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.995958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.647249 (E_RNA) where: Base-Base interactions energy: -540.075 where: short stacking energy: -233.271 Base-Backbone interact. energy: -1.113 local terms energy: -255.458695 where: bonds (distance) C4'-P energy: -43.830 bonds (distance) P-C4' energy: -48.820 flat angles C4'-P-C4' energy: -54.485 flat angles P-C4'-P energy: -35.839 tors. eta vs tors. theta energy: -72.484 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: 9 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -795.411167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.411167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.127730 (E_RNA) where: Base-Base interactions energy: -548.557 where: short stacking energy: -233.463 Base-Backbone interact. energy: -0.843 local terms energy: -246.728616 where: bonds (distance) C4'-P energy: -41.660 bonds (distance) P-C4' energy: -49.461 flat angles C4'-P-C4' energy: -52.614 flat angles P-C4'-P energy: -29.317 tors. eta vs tors. theta energy: -73.677 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: 3 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -683.774842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.774842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.420867 (E_RNA) where: Base-Base interactions energy: -449.230 where: short stacking energy: -204.442 Base-Backbone interact. energy: -0.550 local terms energy: -234.640720 where: bonds (distance) C4'-P energy: -47.063 bonds (distance) P-C4' energy: -42.037 flat angles C4'-P-C4' energy: -53.231 flat angles P-C4'-P energy: -31.021 tors. eta vs tors. theta energy: -61.290 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: 4 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -694.823906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.823906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.131215 (E_RNA) where: Base-Base interactions energy: -466.079 where: short stacking energy: -199.639 Base-Backbone interact. energy: -0.682 local terms energy: -228.370527 where: bonds (distance) C4'-P energy: -47.110 bonds (distance) P-C4' energy: -44.523 flat angles C4'-P-C4' energy: -45.104 flat angles P-C4'-P energy: -35.434 tors. eta vs tors. theta energy: -56.200 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -652.026109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.026109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.392406 (E_RNA) where: Base-Base interactions energy: -439.893 where: short stacking energy: -184.312 Base-Backbone interact. energy: -0.153 local terms energy: -213.347017 where: bonds (distance) C4'-P energy: -37.670 bonds (distance) P-C4' energy: -46.029 flat angles C4'-P-C4' energy: -37.457 flat angles P-C4'-P energy: -34.215 tors. eta vs tors. theta energy: -57.976 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: 7, replica: 5 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -638.651009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.651009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.453848 (E_RNA) where: Base-Base interactions energy: -437.842 where: short stacking energy: -203.177 Base-Backbone interact. energy: -1.245 local terms energy: -201.366939 where: bonds (distance) C4'-P energy: -34.160 bonds (distance) P-C4' energy: -36.973 flat angles C4'-P-C4' energy: -48.121 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -58.543 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: 8, replica: 1 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -616.190666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.190666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.984558 (E_RNA) where: Base-Base interactions energy: -415.174 where: short stacking energy: -187.385 Base-Backbone interact. energy: -1.149 local terms energy: -200.660881 where: bonds (distance) C4'-P energy: -36.310 bonds (distance) P-C4' energy: -36.881 flat angles C4'-P-C4' energy: -49.566 flat angles P-C4'-P energy: -26.826 tors. eta vs tors. theta energy: -51.077 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: 10 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -597.181391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.181391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.101210 (E_RNA) where: Base-Base interactions energy: -391.192 where: short stacking energy: -177.651 Base-Backbone interact. energy: -0.734 local terms energy: -206.174698 where: bonds (distance) C4'-P energy: -36.810 bonds (distance) P-C4' energy: -43.476 flat angles C4'-P-C4' energy: -43.940 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -56.143 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: 10, replica: 6 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -575.334699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.334699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.076730 (E_RNA) where: Base-Base interactions energy: -383.553 where: short stacking energy: -153.636 Base-Backbone interact. energy: -0.225 local terms energy: -193.298853 where: bonds (distance) C4'-P energy: -43.727 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -49.795 flat angles P-C4'-P energy: -27.639 tors. eta vs tors. theta energy: -49.236 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -855.030193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.030193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.468492 (E_RNA) where: Base-Base interactions energy: -583.623 where: short stacking energy: -245.269 Base-Backbone interact. energy: -0.289 local terms energy: -272.556771 where: bonds (distance) C4'-P energy: -43.957 bonds (distance) P-C4' energy: -52.837 flat angles C4'-P-C4' energy: -54.949 flat angles P-C4'-P energy: -38.396 tors. eta vs tors. theta energy: -82.417 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: 2, replica: 8 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -796.445153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.445153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.835229 (E_RNA) where: Base-Base interactions energy: -553.416 where: short stacking energy: -234.025 Base-Backbone interact. energy: 0.159 local terms energy: -244.578723 where: bonds (distance) C4'-P energy: -46.823 bonds (distance) P-C4' energy: -40.665 flat angles C4'-P-C4' energy: -44.196 flat angles P-C4'-P energy: -36.971 tors. eta vs tors. theta energy: -75.923 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: 9 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -799.590384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.590384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.911004 (E_RNA) where: Base-Base interactions energy: -543.513 where: short stacking energy: -233.851 Base-Backbone interact. energy: -0.647 local terms energy: -256.750248 where: bonds (distance) C4'-P energy: -38.903 bonds (distance) P-C4' energy: -47.281 flat angles C4'-P-C4' energy: -58.076 flat angles P-C4'-P energy: -35.153 tors. eta vs tors. theta energy: -77.337 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: 4, replica: 3 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -696.897929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.897929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.519362 (E_RNA) where: Base-Base interactions energy: -466.100 where: short stacking energy: -189.913 Base-Backbone interact. energy: -0.661 local terms energy: -231.758270 where: bonds (distance) C4'-P energy: -39.638 bonds (distance) P-C4' energy: -48.778 flat angles C4'-P-C4' energy: -52.197 flat angles P-C4'-P energy: -33.870 tors. eta vs tors. theta energy: -57.275 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: 5, replica: 4 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -676.984372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.984372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.509886 (E_RNA) where: Base-Base interactions energy: -457.009 where: short stacking energy: -194.089 Base-Backbone interact. energy: -0.987 local terms energy: -221.513312 where: bonds (distance) C4'-P energy: -36.182 bonds (distance) P-C4' energy: -44.488 flat angles C4'-P-C4' energy: -51.773 flat angles P-C4'-P energy: -33.326 tors. eta vs tors. theta energy: -55.745 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: 6, replica: 2 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -632.083353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.083353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.617825 (E_RNA) where: Base-Base interactions energy: -433.288 where: short stacking energy: -186.612 Base-Backbone interact. energy: -1.022 local terms energy: -199.308127 where: bonds (distance) C4'-P energy: -41.212 bonds (distance) P-C4' energy: -40.788 flat angles C4'-P-C4' energy: -45.716 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -50.193 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: 7, replica: 1 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -623.765144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.765144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.589964 (E_RNA) where: Base-Base interactions energy: -409.354 where: short stacking energy: -179.656 Base-Backbone interact. energy: -0.320 local terms energy: -215.915921 where: bonds (distance) C4'-P energy: -44.113 bonds (distance) P-C4' energy: -46.465 flat angles C4'-P-C4' energy: -40.772 flat angles P-C4'-P energy: -33.710 tors. eta vs tors. theta energy: -50.855 Dist. restrs. and SS energy: 1.825 (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: 5 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -637.863808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.863808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.351944 (E_RNA) where: Base-Base interactions energy: -424.781 where: short stacking energy: -181.647 Base-Backbone interact. energy: -0.054 local terms energy: -216.516954 where: bonds (distance) C4'-P energy: -39.287 bonds (distance) P-C4' energy: -36.701 flat angles C4'-P-C4' energy: -49.150 flat angles P-C4'-P energy: -34.316 tors. eta vs tors. theta energy: -57.063 Dist. restrs. and SS energy: 3.488 (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: 6 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -601.209312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.209312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.156308 (E_RNA) where: Base-Base interactions energy: -398.799 where: short stacking energy: -170.984 Base-Backbone interact. energy: -0.434 local terms energy: -202.923108 where: bonds (distance) C4'-P energy: -44.517 bonds (distance) P-C4' energy: -45.747 flat angles C4'-P-C4' energy: -39.215 flat angles P-C4'-P energy: -31.178 tors. eta vs tors. theta energy: -42.267 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: 10, replica: 10 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -581.766530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.766530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.077130 (E_RNA) where: Base-Base interactions energy: -387.729 where: short stacking energy: -158.986 Base-Backbone interact. energy: -0.360 local terms energy: -193.988478 where: bonds (distance) C4'-P energy: -41.036 bonds (distance) P-C4' energy: -39.092 flat angles C4'-P-C4' energy: -41.274 flat angles P-C4'-P energy: -27.916 tors. eta vs tors. theta energy: -44.672 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: 1, replica: 7 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -838.208863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.208863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.186984 (E_RNA) where: Base-Base interactions energy: -567.417 where: short stacking energy: -236.633 Base-Backbone interact. energy: -0.729 local terms energy: -271.040962 where: bonds (distance) C4'-P energy: -51.033 bonds (distance) P-C4' energy: -48.305 flat angles C4'-P-C4' energy: -61.337 flat angles P-C4'-P energy: -32.586 tors. eta vs tors. theta energy: -77.781 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: 8 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -820.181080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.181080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.512112 (E_RNA) where: Base-Base interactions energy: -572.532 where: short stacking energy: -241.937 Base-Backbone interact. energy: -1.970 local terms energy: -247.010470 where: bonds (distance) C4'-P energy: -46.400 bonds (distance) P-C4' energy: -43.162 flat angles C4'-P-C4' energy: -53.625 flat angles P-C4'-P energy: -30.873 tors. eta vs tors. theta energy: -72.951 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: 3, replica: 9 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -787.974181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.974181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.233173 (E_RNA) where: Base-Base interactions energy: -543.955 where: short stacking energy: -229.316 Base-Backbone interact. energy: -0.417 local terms energy: -243.861135 where: bonds (distance) C4'-P energy: -47.107 bonds (distance) P-C4' energy: -43.472 flat angles C4'-P-C4' energy: -47.452 flat angles P-C4'-P energy: -35.637 tors. eta vs tors. theta energy: -70.192 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: 4, replica: 4 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -703.752933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.752933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.062288 (E_RNA) where: Base-Base interactions energy: -483.334 where: short stacking energy: -204.451 Base-Backbone interact. energy: -0.974 local terms energy: -221.754920 where: bonds (distance) C4'-P energy: -35.246 bonds (distance) P-C4' energy: -40.700 flat angles C4'-P-C4' energy: -52.582 flat angles P-C4'-P energy: -32.819 tors. eta vs tors. theta energy: -60.408 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: 5, replica: 3 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -715.479458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.479458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.658297 (E_RNA) where: Base-Base interactions energy: -477.106 where: short stacking energy: -205.437 Base-Backbone interact. energy: -1.424 local terms energy: -239.127919 where: bonds (distance) C4'-P energy: -40.786 bonds (distance) P-C4' energy: -41.989 flat angles C4'-P-C4' energy: -54.329 flat angles P-C4'-P energy: -36.241 tors. eta vs tors. theta energy: -65.783 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: 1 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -635.764141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.764141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.970760 (E_RNA) where: Base-Base interactions energy: -418.608 where: short stacking energy: -200.033 Base-Backbone interact. energy: -1.595 local terms energy: -215.768241 where: bonds (distance) C4'-P energy: -39.032 bonds (distance) P-C4' energy: -47.729 flat angles C4'-P-C4' energy: -48.895 flat angles P-C4'-P energy: -27.221 tors. eta vs tors. theta energy: -52.891 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -629.448484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.448484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.634182 (E_RNA) where: Base-Base interactions energy: -428.089 where: short stacking energy: -189.821 Base-Backbone interact. energy: -0.776 local terms energy: -201.769431 where: bonds (distance) C4'-P energy: -35.233 bonds (distance) P-C4' energy: -40.506 flat angles C4'-P-C4' energy: -42.359 flat angles P-C4'-P energy: -27.428 tors. eta vs tors. theta energy: -56.243 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: 8, replica: 5 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -609.343749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.343749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.838019 (E_RNA) where: Base-Base interactions energy: -414.374 where: short stacking energy: -186.549 Base-Backbone interact. energy: 1.602 local terms energy: -198.066042 where: bonds (distance) C4'-P energy: -36.577 bonds (distance) P-C4' energy: -45.013 flat angles C4'-P-C4' energy: -47.753 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -45.053 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: 9, replica: 6 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -606.886515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.886515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.680885 (E_RNA) where: Base-Base interactions energy: -414.555 where: short stacking energy: -163.809 Base-Backbone interact. energy: 1.056 local terms energy: -194.181580 where: bonds (distance) C4'-P energy: -37.597 bonds (distance) P-C4' energy: -35.001 flat angles C4'-P-C4' energy: -50.788 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -49.188 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -571.479778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.479778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.153107 (E_RNA) where: Base-Base interactions energy: -393.187 where: short stacking energy: -149.930 Base-Backbone interact. energy: -0.135 local terms energy: -179.831154 where: bonds (distance) C4'-P energy: -37.538 bonds (distance) P-C4' energy: -36.030 flat angles C4'-P-C4' energy: -37.873 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -43.741 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: 7 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -833.221103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.221103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.313540 (E_RNA) where: Base-Base interactions energy: -579.114 where: short stacking energy: -240.807 Base-Backbone interact. energy: -0.063 local terms energy: -255.137248 where: bonds (distance) C4'-P energy: -46.935 bonds (distance) P-C4' energy: -55.918 flat angles C4'-P-C4' energy: -50.733 flat angles P-C4'-P energy: -26.813 tors. eta vs tors. theta energy: -74.738 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: 2, replica: 8 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -799.390058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.390058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.130902 (E_RNA) where: Base-Base interactions energy: -529.597 where: short stacking energy: -229.519 Base-Backbone interact. energy: -1.019 local terms energy: -269.515345 where: bonds (distance) C4'-P energy: -47.771 bonds (distance) P-C4' energy: -53.209 flat angles C4'-P-C4' energy: -58.353 flat angles P-C4'-P energy: -35.885 tors. eta vs tors. theta energy: -74.297 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: 3, replica: 9 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -792.168355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.168355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.519914 (E_RNA) where: Base-Base interactions energy: -550.125 where: short stacking energy: -235.576 Base-Backbone interact. energy: -1.662 local terms energy: -241.732633 where: bonds (distance) C4'-P energy: -47.471 bonds (distance) P-C4' energy: -34.586 flat angles C4'-P-C4' energy: -48.444 flat angles P-C4'-P energy: -34.147 tors. eta vs tors. theta energy: -77.085 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: 4, replica: 4 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -707.308061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.308061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.730674 (E_RNA) where: Base-Base interactions energy: -492.733 where: short stacking energy: -211.839 Base-Backbone interact. energy: -1.211 local terms energy: -213.787250 where: bonds (distance) C4'-P energy: -44.498 bonds (distance) P-C4' energy: -37.595 flat angles C4'-P-C4' energy: -49.127 flat angles P-C4'-P energy: -30.330 tors. eta vs tors. theta energy: -52.237 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: 5, replica: 3 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -697.666049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.666049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.309859 (E_RNA) where: Base-Base interactions energy: -475.690 where: short stacking energy: -199.636 Base-Backbone interact. energy: 0.051 local terms energy: -222.671226 where: bonds (distance) C4'-P energy: -48.406 bonds (distance) P-C4' energy: -48.664 flat angles C4'-P-C4' energy: -37.673 flat angles P-C4'-P energy: -28.081 tors. eta vs tors. theta energy: -59.848 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -650.734202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.734202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.600989 (E_RNA) where: Base-Base interactions energy: -431.522 where: short stacking energy: -191.768 Base-Backbone interact. energy: 0.954 local terms energy: -221.033760 where: bonds (distance) C4'-P energy: -38.954 bonds (distance) P-C4' energy: -48.268 flat angles C4'-P-C4' energy: -49.289 flat angles P-C4'-P energy: -29.834 tors. eta vs tors. theta energy: -54.689 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: 7, replica: 5 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -634.755092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.755092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.883249 (E_RNA) where: Base-Base interactions energy: -420.447 where: short stacking energy: -178.815 Base-Backbone interact. energy: -1.179 local terms energy: -215.257592 where: bonds (distance) C4'-P energy: -45.346 bonds (distance) P-C4' energy: -40.850 flat angles C4'-P-C4' energy: -51.328 flat angles P-C4'-P energy: -26.907 tors. eta vs tors. theta energy: -50.825 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: 8, replica: 2 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -608.339168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.339168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.858866 (E_RNA) where: Base-Base interactions energy: -405.408 where: short stacking energy: -167.285 Base-Backbone interact. energy: -1.070 local terms energy: -204.381613 where: bonds (distance) C4'-P energy: -35.397 bonds (distance) P-C4' energy: -45.337 flat angles C4'-P-C4' energy: -44.622 flat angles P-C4'-P energy: -29.007 tors. eta vs tors. theta energy: -50.019 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: 9, replica: 6 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -613.456850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.456850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.197885 (E_RNA) where: Base-Base interactions energy: -409.303 where: short stacking energy: -177.135 Base-Backbone interact. energy: -0.756 local terms energy: -205.138364 where: bonds (distance) C4'-P energy: -40.086 bonds (distance) P-C4' energy: -47.452 flat angles C4'-P-C4' energy: -36.857 flat angles P-C4'-P energy: -30.565 tors. eta vs tors. theta energy: -50.178 Dist. restrs. and SS energy: 1.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -569.583142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.583142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.092068 (E_RNA) where: Base-Base interactions energy: -387.093 where: short stacking energy: -163.693 Base-Backbone interact. energy: -0.685 local terms energy: -183.314769 where: bonds (distance) C4'-P energy: -39.230 bonds (distance) P-C4' energy: -31.017 flat angles C4'-P-C4' energy: -39.731 flat angles P-C4'-P energy: -26.354 tors. eta vs tors. theta energy: -46.982 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: 7 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -824.592309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.592309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.965147 (E_RNA) where: Base-Base interactions energy: -579.912 where: short stacking energy: -250.090 Base-Backbone interact. energy: -1.598 local terms energy: -244.455029 where: bonds (distance) C4'-P energy: -41.459 bonds (distance) P-C4' energy: -44.775 flat angles C4'-P-C4' energy: -46.104 flat angles P-C4'-P energy: -32.574 tors. eta vs tors. theta energy: -79.543 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: 9 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -794.379018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.379018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.643793 (E_RNA) where: Base-Base interactions energy: -539.055 where: short stacking energy: -241.493 Base-Backbone interact. energy: -1.612 local terms energy: -255.976950 where: bonds (distance) C4'-P energy: -48.716 bonds (distance) P-C4' energy: -47.512 flat angles C4'-P-C4' energy: -47.621 flat angles P-C4'-P energy: -32.867 tors. eta vs tors. theta energy: -79.260 Dist. restrs. and SS energy: 2.265 (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: 8 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -790.564065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.564065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.180923 (E_RNA) where: Base-Base interactions energy: -539.619 where: short stacking energy: -228.895 Base-Backbone interact. energy: -0.845 local terms energy: -250.717614 where: bonds (distance) C4'-P energy: -48.570 bonds (distance) P-C4' energy: -49.911 flat angles C4'-P-C4' energy: -44.197 flat angles P-C4'-P energy: -36.567 tors. eta vs tors. theta energy: -71.471 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -722.495834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.495834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.913305 (E_RNA) where: Base-Base interactions energy: -479.804 where: short stacking energy: -190.038 Base-Backbone interact. energy: -1.860 local terms energy: -242.248952 where: bonds (distance) C4'-P energy: -44.949 bonds (distance) P-C4' energy: -45.542 flat angles C4'-P-C4' energy: -45.913 flat angles P-C4'-P energy: -37.409 tors. eta vs tors. theta energy: -68.436 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: 4 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -690.038122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.038122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.844177 (E_RNA) where: Base-Base interactions energy: -464.155 where: short stacking energy: -197.514 Base-Backbone interact. energy: -1.434 local terms energy: -225.254454 where: bonds (distance) C4'-P energy: -48.097 bonds (distance) P-C4' energy: -34.944 flat angles C4'-P-C4' energy: -50.474 flat angles P-C4'-P energy: -31.559 tors. eta vs tors. theta energy: -60.181 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -647.785291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.785291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.417894 (E_RNA) where: Base-Base interactions energy: -419.845 where: short stacking energy: -188.135 Base-Backbone interact. energy: 2.409 local terms energy: -233.982008 where: bonds (distance) C4'-P energy: -44.352 bonds (distance) P-C4' energy: -48.047 flat angles C4'-P-C4' energy: -47.213 flat angles P-C4'-P energy: -33.532 tors. eta vs tors. theta energy: -60.839 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: 7, replica: 5 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -626.392412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.392412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.543133 (E_RNA) where: Base-Base interactions energy: -401.596 where: short stacking energy: -175.154 Base-Backbone interact. energy: -0.798 local terms energy: -226.149058 where: bonds (distance) C4'-P energy: -39.246 bonds (distance) P-C4' energy: -40.656 flat angles C4'-P-C4' energy: -58.148 flat angles P-C4'-P energy: -34.771 tors. eta vs tors. theta energy: -53.329 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: 8, replica: 6 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -605.509523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.509523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.617859 (E_RNA) where: Base-Base interactions energy: -412.269 where: short stacking energy: -168.902 Base-Backbone interact. energy: 3.419 local terms energy: -197.768714 where: bonds (distance) C4'-P energy: -31.861 bonds (distance) P-C4' energy: -44.652 flat angles C4'-P-C4' energy: -38.376 flat angles P-C4'-P energy: -31.197 tors. eta vs tors. theta energy: -51.682 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: 2 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -606.421821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.421821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.646341 (E_RNA) where: Base-Base interactions energy: -419.980 where: short stacking energy: -182.799 Base-Backbone interact. energy: -2.889 local terms energy: -184.777180 where: bonds (distance) C4'-P energy: -29.151 bonds (distance) P-C4' energy: -39.014 flat angles C4'-P-C4' energy: -49.337 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -43.566 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -579.105891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.105891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.392324 (E_RNA) where: Base-Base interactions energy: -385.585 where: short stacking energy: -158.214 Base-Backbone interact. energy: 0.790 local terms energy: -196.596999 where: bonds (distance) C4'-P energy: -42.486 bonds (distance) P-C4' energy: -40.518 flat angles C4'-P-C4' energy: -41.994 flat angles P-C4'-P energy: -25.532 tors. eta vs tors. theta energy: -46.067 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: 7 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -817.475152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.475152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.388878 (E_RNA) where: Base-Base interactions energy: -565.461 where: short stacking energy: -245.558 Base-Backbone interact. energy: -0.676 local terms energy: -252.252048 where: bonds (distance) C4'-P energy: -45.940 bonds (distance) P-C4' energy: -44.016 flat angles C4'-P-C4' energy: -52.299 flat angles P-C4'-P energy: -37.922 tors. eta vs tors. theta energy: -72.074 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: 2, replica: 9 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -812.819670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.819670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.070865 (E_RNA) where: Base-Base interactions energy: -556.733 where: short stacking energy: -244.357 Base-Backbone interact. energy: -0.709 local terms energy: -256.628331 where: bonds (distance) C4'-P energy: -37.516 bonds (distance) P-C4' energy: -50.401 flat angles C4'-P-C4' energy: -52.539 flat angles P-C4'-P energy: -37.039 tors. eta vs tors. theta energy: -79.134 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: 3, replica: 8 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -779.802382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.802382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.516208 (E_RNA) where: Base-Base interactions energy: -535.904 where: short stacking energy: -234.963 Base-Backbone interact. energy: -0.410 local terms energy: -246.201809 where: bonds (distance) C4'-P energy: -44.321 bonds (distance) P-C4' energy: -45.325 flat angles C4'-P-C4' energy: -49.111 flat angles P-C4'-P energy: -34.822 tors. eta vs tors. theta energy: -72.623 Dist. restrs. and SS energy: 2.714 (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: 3 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -743.336897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.336897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.851372 (E_RNA) where: Base-Base interactions energy: -501.743 where: short stacking energy: -217.465 Base-Backbone interact. energy: -0.538 local terms energy: -242.571092 where: bonds (distance) C4'-P energy: -45.276 bonds (distance) P-C4' energy: -38.011 flat angles C4'-P-C4' energy: -58.313 flat angles P-C4'-P energy: -33.251 tors. eta vs tors. theta energy: -67.721 Dist. restrs. and SS energy: 1.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -664.565252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.565252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.126672 (E_RNA) where: Base-Base interactions energy: -439.109 where: short stacking energy: -205.215 Base-Backbone interact. energy: -1.374 local terms energy: -225.642739 where: bonds (distance) C4'-P energy: -40.584 bonds (distance) P-C4' energy: -48.472 flat angles C4'-P-C4' energy: -38.998 flat angles P-C4'-P energy: -33.460 tors. eta vs tors. theta energy: -64.128 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: 6, replica: 4 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -670.850696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.850696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.536268 (E_RNA) where: Base-Base interactions energy: -445.294 where: short stacking energy: -186.219 Base-Backbone interact. energy: -1.419 local terms energy: -224.823635 where: bonds (distance) C4'-P energy: -44.912 bonds (distance) P-C4' energy: -43.284 flat angles C4'-P-C4' energy: -44.662 flat angles P-C4'-P energy: -31.584 tors. eta vs tors. theta energy: -60.382 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -614.342963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.342963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.691806 (E_RNA) where: Base-Base interactions energy: -406.924 where: short stacking energy: -165.121 Base-Backbone interact. energy: 0.371 local terms energy: -211.138684 where: bonds (distance) C4'-P energy: -41.733 bonds (distance) P-C4' energy: -45.583 flat angles C4'-P-C4' energy: -41.053 flat angles P-C4'-P energy: -36.673 tors. eta vs tors. theta energy: -46.097 Dist. restrs. and SS energy: 3.349 (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: 5 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -606.163480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.163480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.812456 (E_RNA) where: Base-Base interactions energy: -398.644 where: short stacking energy: -176.975 Base-Backbone interact. energy: -0.594 local terms energy: -208.574307 where: bonds (distance) C4'-P energy: -44.357 bonds (distance) P-C4' energy: -43.505 flat angles C4'-P-C4' energy: -36.500 flat angles P-C4'-P energy: -33.884 tors. eta vs tors. theta energy: -50.328 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: 9, replica: 2 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -596.955765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.955765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.777692 (E_RNA) where: Base-Base interactions energy: -397.286 where: short stacking energy: -170.338 Base-Backbone interact. energy: -0.651 local terms energy: -200.840690 where: bonds (distance) C4'-P energy: -43.520 bonds (distance) P-C4' energy: -38.720 flat angles C4'-P-C4' energy: -46.032 flat angles P-C4'-P energy: -14.756 tors. eta vs tors. theta energy: -57.812 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: 10, replica: 10 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -580.726696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.726696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.143916 (E_RNA) where: Base-Base interactions energy: -386.799 where: short stacking energy: -155.782 Base-Backbone interact. energy: -1.748 local terms energy: -194.597552 where: bonds (distance) C4'-P energy: -29.873 bonds (distance) P-C4' energy: -39.214 flat angles C4'-P-C4' energy: -47.192 flat angles P-C4'-P energy: -32.652 tors. eta vs tors. theta energy: -45.666 Dist. restrs. and SS energy: 2.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -820.094061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.094061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.985912 (E_RNA) where: Base-Base interactions energy: -560.748 where: short stacking energy: -231.772 Base-Backbone interact. energy: -1.220 local terms energy: -259.017312 where: bonds (distance) C4'-P energy: -45.345 bonds (distance) P-C4' energy: -49.232 flat angles C4'-P-C4' energy: -56.155 flat angles P-C4'-P energy: -37.096 tors. eta vs tors. theta energy: -71.190 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -806.128729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.128729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.556305 (E_RNA) where: Base-Base interactions energy: -556.597 where: short stacking energy: -237.741 Base-Backbone interact. energy: -1.135 local terms energy: -249.824587 where: bonds (distance) C4'-P energy: -41.791 bonds (distance) P-C4' energy: -46.674 flat angles C4'-P-C4' energy: -51.378 flat angles P-C4'-P energy: -37.710 tors. eta vs tors. theta energy: -72.271 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: 3, replica: 8 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -785.861226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.861226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.436717 (E_RNA) where: Base-Base interactions energy: -537.926 where: short stacking energy: -225.294 Base-Backbone interact. energy: 1.693 local terms energy: -250.203454 where: bonds (distance) C4'-P energy: -47.030 bonds (distance) P-C4' energy: -43.419 flat angles C4'-P-C4' energy: -53.818 flat angles P-C4'-P energy: -36.784 tors. eta vs tors. theta energy: -69.152 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: 4, replica: 3 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -743.038547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.038547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.533164 (E_RNA) where: Base-Base interactions energy: -514.254 where: short stacking energy: -208.883 Base-Backbone interact. energy: -0.736 local terms energy: -228.542618 where: bonds (distance) C4'-P energy: -41.543 bonds (distance) P-C4' energy: -42.590 flat angles C4'-P-C4' energy: -51.807 flat angles P-C4'-P energy: -26.726 tors. eta vs tors. theta energy: -65.877 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -655.203724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.203724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.960762 (E_RNA) where: Base-Base interactions energy: -440.203 where: short stacking energy: -196.142 Base-Backbone interact. energy: -0.667 local terms energy: -215.089899 where: bonds (distance) C4'-P energy: -40.963 bonds (distance) P-C4' energy: -49.337 flat angles C4'-P-C4' energy: -41.823 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -58.257 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: 4 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -651.670588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.670588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.121473 (E_RNA) where: Base-Base interactions energy: -445.155 where: short stacking energy: -188.202 Base-Backbone interact. energy: -0.614 local terms energy: -206.351576 where: bonds (distance) C4'-P energy: -43.010 bonds (distance) P-C4' energy: -38.966 flat angles C4'-P-C4' energy: -43.698 flat angles P-C4'-P energy: -28.277 tors. eta vs tors. theta energy: -52.401 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: 6 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -616.729501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.729501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.306233 (E_RNA) where: Base-Base interactions energy: -408.525 where: short stacking energy: -170.704 Base-Backbone interact. energy: -0.424 local terms energy: -210.357633 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -48.614 flat angles C4'-P-C4' energy: -53.749 flat angles P-C4'-P energy: -35.453 tors. eta vs tors. theta energy: -48.173 Dist. restrs. and SS energy: 2.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -612.980715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.980715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.718096 (E_RNA) where: Base-Base interactions energy: -402.081 where: short stacking energy: -168.187 Base-Backbone interact. energy: 1.364 local terms energy: -213.001656 where: bonds (distance) C4'-P energy: -33.048 bonds (distance) P-C4' energy: -47.020 flat angles C4'-P-C4' energy: -51.190 flat angles P-C4'-P energy: -27.052 tors. eta vs tors. theta energy: -54.692 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -606.056623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.056623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.583145 (E_RNA) where: Base-Base interactions energy: -411.220 where: short stacking energy: -171.495 Base-Backbone interact. energy: -0.622 local terms energy: -195.740990 where: bonds (distance) C4'-P energy: -39.863 bonds (distance) P-C4' energy: -34.395 flat angles C4'-P-C4' energy: -43.386 flat angles P-C4'-P energy: -27.024 tors. eta vs tors. theta energy: -51.073 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: 10, replica: 10 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -570.832236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.832236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.531962 (E_RNA) where: Base-Base interactions energy: -389.341 where: short stacking energy: -176.943 Base-Backbone interact. energy: 0.126 local terms energy: -184.317356 where: bonds (distance) C4'-P energy: -44.577 bonds (distance) P-C4' energy: -38.530 flat angles C4'-P-C4' energy: -34.154 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -41.171 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: 1, replica: 9 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -819.765744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.765744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.220639 (E_RNA) where: Base-Base interactions energy: -565.746 where: short stacking energy: -244.288 Base-Backbone interact. energy: 2.050 local terms energy: -257.525037 where: bonds (distance) C4'-P energy: -46.154 bonds (distance) P-C4' energy: -44.699 flat angles C4'-P-C4' energy: -52.174 flat angles P-C4'-P energy: -35.963 tors. eta vs tors. theta energy: -78.535 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: 2, replica: 7 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -802.255492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.255492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.468968 (E_RNA) where: Base-Base interactions energy: -548.891 where: short stacking energy: -231.170 Base-Backbone interact. energy: -0.450 local terms energy: -254.128304 where: bonds (distance) C4'-P energy: -51.832 bonds (distance) P-C4' energy: -42.854 flat angles C4'-P-C4' energy: -54.124 flat angles P-C4'-P energy: -29.862 tors. eta vs tors. theta energy: -75.457 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: 8 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -783.687852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.687852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.588905 (E_RNA) where: Base-Base interactions energy: -544.623 where: short stacking energy: -235.477 Base-Backbone interact. energy: -0.267 local terms energy: -240.698592 where: bonds (distance) C4'-P energy: -42.311 bonds (distance) P-C4' energy: -47.325 flat angles C4'-P-C4' energy: -54.643 flat angles P-C4'-P energy: -33.367 tors. eta vs tors. theta energy: -63.052 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: 4, replica: 3 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -760.838059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.838059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.665925 (E_RNA) where: Base-Base interactions energy: -511.918 where: short stacking energy: -212.790 Base-Backbone interact. energy: -0.439 local terms energy: -250.308844 where: bonds (distance) C4'-P energy: -50.306 bonds (distance) P-C4' energy: -47.360 flat angles C4'-P-C4' energy: -54.148 flat angles P-C4'-P energy: -31.420 tors. eta vs tors. theta energy: -67.075 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: 5, replica: 1 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -662.035947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.035947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.093982 (E_RNA) where: Base-Base interactions energy: -443.363 where: short stacking energy: -208.233 Base-Backbone interact. energy: -0.445 local terms energy: -220.285400 where: bonds (distance) C4'-P energy: -42.529 bonds (distance) P-C4' energy: -46.071 flat angles C4'-P-C4' energy: -42.197 flat angles P-C4'-P energy: -28.467 tors. eta vs tors. theta energy: -61.020 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: 6, replica: 4 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -652.747318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.747318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.608149 (E_RNA) where: Base-Base interactions energy: -442.268 where: short stacking energy: -187.398 Base-Backbone interact. energy: 0.280 local terms energy: -212.620318 where: bonds (distance) C4'-P energy: -33.106 bonds (distance) P-C4' energy: -42.594 flat angles C4'-P-C4' energy: -52.779 flat angles P-C4'-P energy: -36.022 tors. eta vs tors. theta energy: -48.120 Dist. restrs. and SS energy: 1.861 (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: 2 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -651.213411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.213411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.515717 (E_RNA) where: Base-Base interactions energy: -430.341 where: short stacking energy: -199.096 Base-Backbone interact. energy: -0.729 local terms energy: -221.446397 where: bonds (distance) C4'-P energy: -44.309 bonds (distance) P-C4' energy: -39.946 flat angles C4'-P-C4' energy: -48.735 flat angles P-C4'-P energy: -33.574 tors. eta vs tors. theta energy: -54.882 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: 6 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -609.715477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.715477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.397711 (E_RNA) where: Base-Base interactions energy: -417.684 where: short stacking energy: -182.369 Base-Backbone interact. energy: -0.786 local terms energy: -191.927901 where: bonds (distance) C4'-P energy: -29.617 bonds (distance) P-C4' energy: -42.542 flat angles C4'-P-C4' energy: -48.378 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -46.930 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -595.716883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.716883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.850846 (E_RNA) where: Base-Base interactions energy: -391.040 where: short stacking energy: -184.252 Base-Backbone interact. energy: 0.230 local terms energy: -207.040873 where: bonds (distance) C4'-P energy: -29.732 bonds (distance) P-C4' energy: -41.943 flat angles C4'-P-C4' energy: -48.105 flat angles P-C4'-P energy: -28.269 tors. eta vs tors. theta energy: -58.991 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: 10, replica: 5 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -574.916279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.916279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.178000 (E_RNA) where: Base-Base interactions energy: -370.078 where: short stacking energy: -170.441 Base-Backbone interact. energy: -1.291 local terms energy: -204.808739 where: bonds (distance) C4'-P energy: -47.051 bonds (distance) P-C4' energy: -33.636 flat angles C4'-P-C4' energy: -44.394 flat angles P-C4'-P energy: -30.570 tors. eta vs tors. theta energy: -49.158 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: 1, replica: 9 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -842.079929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.079929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.707740 (E_RNA) where: Base-Base interactions energy: -567.233 where: short stacking energy: -245.950 Base-Backbone interact. energy: -2.156 local terms energy: -273.319082 where: bonds (distance) C4'-P energy: -50.839 bonds (distance) P-C4' energy: -45.506 flat angles C4'-P-C4' energy: -53.974 flat angles P-C4'-P energy: -40.271 tors. eta vs tors. theta energy: -82.729 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -807.508693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.508693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.931569 (E_RNA) where: Base-Base interactions energy: -559.434 where: short stacking energy: -237.046 Base-Backbone interact. energy: -0.564 local terms energy: -249.933450 where: bonds (distance) C4'-P energy: -49.831 bonds (distance) P-C4' energy: -40.427 flat angles C4'-P-C4' energy: -55.851 flat angles P-C4'-P energy: -31.145 tors. eta vs tors. theta energy: -72.680 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: 7 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -807.538817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.538817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.964251 (E_RNA) where: Base-Base interactions energy: -561.981 where: short stacking energy: -229.563 Base-Backbone interact. energy: -0.424 local terms energy: -245.559899 where: bonds (distance) C4'-P energy: -36.665 bonds (distance) P-C4' energy: -50.902 flat angles C4'-P-C4' energy: -50.297 flat angles P-C4'-P energy: -34.122 tors. eta vs tors. theta energy: -73.574 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -741.072659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.072659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.917624 (E_RNA) where: Base-Base interactions energy: -504.089 where: short stacking energy: -201.573 Base-Backbone interact. energy: 0.936 local terms energy: -240.765197 where: bonds (distance) C4'-P energy: -43.483 bonds (distance) P-C4' energy: -43.521 flat angles C4'-P-C4' energy: -53.216 flat angles P-C4'-P energy: -34.556 tors. eta vs tors. theta energy: -65.989 Dist. restrs. and SS energy: 2.845 (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: 1 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -636.817408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.817408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.676353 (E_RNA) where: Base-Base interactions energy: -433.671 where: short stacking energy: -176.045 Base-Backbone interact. energy: 0.106 local terms energy: -204.111382 where: bonds (distance) C4'-P energy: -43.755 bonds (distance) P-C4' energy: -43.282 flat angles C4'-P-C4' energy: -49.108 flat angles P-C4'-P energy: -27.718 tors. eta vs tors. theta energy: -40.247 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: 2 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -647.622305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.622305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.864385 (E_RNA) where: Base-Base interactions energy: -429.034 where: short stacking energy: -184.627 Base-Backbone interact. energy: -0.323 local terms energy: -219.506830 where: bonds (distance) C4'-P energy: -39.292 bonds (distance) P-C4' energy: -46.147 flat angles C4'-P-C4' energy: -51.991 flat angles P-C4'-P energy: -32.693 tors. eta vs tors. theta energy: -49.384 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: 4 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -613.311991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.311991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.571582 (E_RNA) where: Base-Base interactions energy: -420.244 where: short stacking energy: -167.688 Base-Backbone interact. energy: -1.296 local terms energy: -194.031531 where: bonds (distance) C4'-P energy: -41.609 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -46.719 flat angles P-C4'-P energy: -28.168 tors. eta vs tors. theta energy: -49.588 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: 8, replica: 10 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -599.623788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.623788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.026270 (E_RNA) where: Base-Base interactions energy: -417.091 where: short stacking energy: -183.315 Base-Backbone interact. energy: -0.835 local terms energy: -184.100492 where: bonds (distance) C4'-P energy: -45.036 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -38.513 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -53.962 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: 6 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -602.165336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.165336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.049047 (E_RNA) where: Base-Base interactions energy: -415.804 where: short stacking energy: -189.464 Base-Backbone interact. energy: -0.673 local terms energy: -189.572724 where: bonds (distance) C4'-P energy: -39.617 bonds (distance) P-C4' energy: -37.514 flat angles C4'-P-C4' energy: -39.397 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -51.022 Dist. restrs. and SS energy: 3.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -572.352795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.352795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.222331 (E_RNA) where: Base-Base interactions energy: -392.910 where: short stacking energy: -180.012 Base-Backbone interact. energy: 2.891 local terms energy: -183.203082 where: bonds (distance) C4'-P energy: -46.810 bonds (distance) P-C4' energy: -31.470 flat angles C4'-P-C4' energy: -36.601 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -43.806 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -831.158171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.158171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.970907 (E_RNA) where: Base-Base interactions energy: -561.931 where: short stacking energy: -244.569 Base-Backbone interact. energy: -1.693 local terms energy: -269.346279 where: bonds (distance) C4'-P energy: -49.812 bonds (distance) P-C4' energy: -49.927 flat angles C4'-P-C4' energy: -54.819 flat angles P-C4'-P energy: -37.081 tors. eta vs tors. theta energy: -77.707 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: 9 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -826.072270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.072270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.465905 (E_RNA) where: Base-Base interactions energy: -585.971 where: short stacking energy: -243.423 Base-Backbone interact. energy: -0.205 local terms energy: -240.289546 where: bonds (distance) C4'-P energy: -40.892 bonds (distance) P-C4' energy: -46.584 flat angles C4'-P-C4' energy: -48.317 flat angles P-C4'-P energy: -33.624 tors. eta vs tors. theta energy: -70.872 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: 3, replica: 7 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -754.313376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.313376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.831268 (E_RNA) where: Base-Base interactions energy: -518.882 where: short stacking energy: -221.003 Base-Backbone interact. energy: -0.625 local terms energy: -235.324176 where: bonds (distance) C4'-P energy: -41.074 bonds (distance) P-C4' energy: -45.475 flat angles C4'-P-C4' energy: -51.501 flat angles P-C4'-P energy: -31.202 tors. eta vs tors. theta energy: -66.073 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: 4, replica: 3 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -760.873454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.873454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.873396 (E_RNA) where: Base-Base interactions energy: -517.209 where: short stacking energy: -216.854 Base-Backbone interact. energy: -0.194 local terms energy: -245.470549 where: bonds (distance) C4'-P energy: -47.789 bonds (distance) P-C4' energy: -40.408 flat angles C4'-P-C4' energy: -53.593 flat angles P-C4'-P energy: -33.881 tors. eta vs tors. theta energy: -69.798 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: 2 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -650.751293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.751293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.230443 (E_RNA) where: Base-Base interactions energy: -450.104 where: short stacking energy: -179.308 Base-Backbone interact. energy: 0.125 local terms energy: -203.251351 where: bonds (distance) C4'-P energy: -40.043 bonds (distance) P-C4' energy: -47.609 flat angles C4'-P-C4' energy: -39.484 flat angles P-C4'-P energy: -27.455 tors. eta vs tors. theta energy: -48.659 Dist. restrs. and SS energy: 2.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -636.242996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.242996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.550589 (E_RNA) where: Base-Base interactions energy: -423.605 where: short stacking energy: -184.575 Base-Backbone interact. energy: -0.134 local terms energy: -213.811449 where: bonds (distance) C4'-P energy: -31.533 bonds (distance) P-C4' energy: -39.747 flat angles C4'-P-C4' energy: -49.795 flat angles P-C4'-P energy: -38.373 tors. eta vs tors. theta energy: -54.363 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -628.564588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.564588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.098816 (E_RNA) where: Base-Base interactions energy: -424.026 where: short stacking energy: -189.060 Base-Backbone interact. energy: -0.517 local terms energy: -205.555898 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -43.956 flat angles C4'-P-C4' energy: -48.554 flat angles P-C4'-P energy: -29.431 tors. eta vs tors. theta energy: -56.106 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: 8, replica: 4 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -606.931043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.931043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.558717 (E_RNA) where: Base-Base interactions energy: -397.812 where: short stacking energy: -166.474 Base-Backbone interact. energy: -0.329 local terms energy: -210.417048 where: bonds (distance) C4'-P energy: -37.373 bonds (distance) P-C4' energy: -43.616 flat angles C4'-P-C4' energy: -44.442 flat angles P-C4'-P energy: -33.787 tors. eta vs tors. theta energy: -51.199 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: 9, replica: 6 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -590.589682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.589682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.651842 (E_RNA) where: Base-Base interactions energy: -402.869 where: short stacking energy: -176.094 Base-Backbone interact. energy: -1.224 local terms energy: -188.557979 where: bonds (distance) C4'-P energy: -44.828 bonds (distance) P-C4' energy: -41.994 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -50.119 Dist. restrs. and SS energy: 2.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -570.679753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.679753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.498260 (E_RNA) where: Base-Base interactions energy: -380.237 where: short stacking energy: -148.578 Base-Backbone interact. energy: -1.389 local terms energy: -189.871507 where: bonds (distance) C4'-P energy: -36.497 bonds (distance) P-C4' energy: -39.390 flat angles C4'-P-C4' energy: -43.875 flat angles P-C4'-P energy: -26.613 tors. eta vs tors. theta energy: -43.496 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: 1, replica: 8 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -812.570513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.570513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.155484 (E_RNA) where: Base-Base interactions energy: -571.848 where: short stacking energy: -233.070 Base-Backbone interact. energy: 0.043 local terms energy: -241.350307 where: bonds (distance) C4'-P energy: -36.135 bonds (distance) P-C4' energy: -46.026 flat angles C4'-P-C4' energy: -51.994 flat angles P-C4'-P energy: -37.454 tors. eta vs tors. theta energy: -69.741 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: 2, replica: 7 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -794.999790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.999790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.433252 (E_RNA) where: Base-Base interactions energy: -545.270 where: short stacking energy: -238.760 Base-Backbone interact. energy: -1.793 local terms energy: -249.370735 where: bonds (distance) C4'-P energy: -39.353 bonds (distance) P-C4' energy: -53.205 flat angles C4'-P-C4' energy: -50.564 flat angles P-C4'-P energy: -38.954 tors. eta vs tors. theta energy: -67.294 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: 3, replica: 9 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -805.778800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.778800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.129017 (E_RNA) where: Base-Base interactions energy: -550.499 where: short stacking energy: -229.705 Base-Backbone interact. energy: -1.014 local terms energy: -254.616098 where: bonds (distance) C4'-P energy: -44.499 bonds (distance) P-C4' energy: -41.640 flat angles C4'-P-C4' energy: -53.985 flat angles P-C4'-P energy: -39.585 tors. eta vs tors. theta energy: -74.907 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -736.196831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.196831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.385965 (E_RNA) where: Base-Base interactions energy: -495.589 where: short stacking energy: -207.289 Base-Backbone interact. energy: -0.955 local terms energy: -240.841941 where: bonds (distance) C4'-P energy: -40.941 bonds (distance) P-C4' energy: -43.939 flat angles C4'-P-C4' energy: -44.782 flat angles P-C4'-P energy: -43.914 tors. eta vs tors. theta energy: -67.265 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: 5, replica: 2 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -684.533944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.533944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.686061 (E_RNA) where: Base-Base interactions energy: -452.366 where: short stacking energy: -199.240 Base-Backbone interact. energy: 0.044 local terms energy: -234.364196 where: bonds (distance) C4'-P energy: -42.183 bonds (distance) P-C4' energy: -41.388 flat angles C4'-P-C4' energy: -54.116 flat angles P-C4'-P energy: -34.110 tors. eta vs tors. theta energy: -62.567 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: 6, replica: 1 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -629.758878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.758878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.340381 (E_RNA) where: Base-Base interactions energy: -414.342 where: short stacking energy: -193.834 Base-Backbone interact. energy: -0.403 local terms energy: -216.594907 where: bonds (distance) C4'-P energy: -42.384 bonds (distance) P-C4' energy: -39.938 flat angles C4'-P-C4' energy: -47.026 flat angles P-C4'-P energy: -27.359 tors. eta vs tors. theta energy: -59.887 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: 7, replica: 10 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -620.580147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.580147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.586850 (E_RNA) where: Base-Base interactions energy: -419.166 where: short stacking energy: -182.596 Base-Backbone interact. energy: 0.241 local terms energy: -202.662282 where: bonds (distance) C4'-P energy: -38.091 bonds (distance) P-C4' energy: -38.854 flat angles C4'-P-C4' energy: -43.668 flat angles P-C4'-P energy: -28.140 tors. eta vs tors. theta energy: -53.909 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: 8, replica: 6 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -622.408559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.408559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.482245 (E_RNA) where: Base-Base interactions energy: -413.690 where: short stacking energy: -184.645 Base-Backbone interact. energy: -0.171 local terms energy: -211.620662 where: bonds (distance) C4'-P energy: -42.859 bonds (distance) P-C4' energy: -49.644 flat angles C4'-P-C4' energy: -38.635 flat angles P-C4'-P energy: -25.758 tors. eta vs tors. theta energy: -54.725 Dist. restrs. and SS energy: 3.074 (S_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: 363 Temperature: 1.300000 Total energy: -585.971905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.971905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.437748 (E_RNA) where: Base-Base interactions energy: -396.203 where: short stacking energy: -157.549 Base-Backbone interact. energy: 0.910 local terms energy: -191.144309 where: bonds (distance) C4'-P energy: -37.421 bonds (distance) P-C4' energy: -36.516 flat angles C4'-P-C4' energy: -47.346 flat angles P-C4'-P energy: -29.567 tors. eta vs tors. theta energy: -40.295 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -596.133510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.133510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.969548 (E_RNA) where: Base-Base interactions energy: -387.538 where: short stacking energy: -171.575 Base-Backbone interact. energy: -0.300 local terms energy: -210.131378 where: bonds (distance) C4'-P energy: -32.519 bonds (distance) P-C4' energy: -44.995 flat angles C4'-P-C4' energy: -44.724 flat angles P-C4'-P energy: -29.112 tors. eta vs tors. theta energy: -58.782 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: 1, replica: 8 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -834.349090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.349090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.037831 (E_RNA) where: Base-Base interactions energy: -569.183 where: short stacking energy: -257.246 Base-Backbone interact. energy: -1.926 local terms energy: -264.928430 where: bonds (distance) C4'-P energy: -45.517 bonds (distance) P-C4' energy: -51.855 flat angles C4'-P-C4' energy: -51.430 flat angles P-C4'-P energy: -39.482 tors. eta vs tors. theta energy: -76.644 Dist. restrs. and SS energy: 1.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -804.214752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.214752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.941829 (E_RNA) where: Base-Base interactions energy: -554.387 where: short stacking energy: -240.408 Base-Backbone interact. energy: -1.097 local terms energy: -249.457483 where: bonds (distance) C4'-P energy: -42.552 bonds (distance) P-C4' energy: -49.988 flat angles C4'-P-C4' energy: -54.891 flat angles P-C4'-P energy: -30.274 tors. eta vs tors. theta energy: -71.753 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: 3, replica: 9 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -797.499598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.499598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.529378 (E_RNA) where: Base-Base interactions energy: -549.921 where: short stacking energy: -232.553 Base-Backbone interact. energy: -2.180 local terms energy: -246.429001 where: bonds (distance) C4'-P energy: -39.716 bonds (distance) P-C4' energy: -45.469 flat angles C4'-P-C4' energy: -56.051 flat angles P-C4'-P energy: -31.711 tors. eta vs tors. theta energy: -73.482 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: 364 Temperature: 1.050000 Total energy: -728.590580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.590580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.305661 (E_RNA) where: Base-Base interactions energy: -490.929 where: short stacking energy: -209.712 Base-Backbone interact. energy: -2.490 local terms energy: -236.887229 where: bonds (distance) C4'-P energy: -39.824 bonds (distance) P-C4' energy: -50.473 flat angles C4'-P-C4' energy: -48.386 flat angles P-C4'-P energy: -37.413 tors. eta vs tors. theta energy: -60.791 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: 5, replica: 1 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -640.464423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.464423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.169537 (E_RNA) where: Base-Base interactions energy: -428.132 where: short stacking energy: -183.660 Base-Backbone interact. energy: 0.553 local terms energy: -213.591032 where: bonds (distance) C4'-P energy: -47.805 bonds (distance) P-C4' energy: -41.217 flat angles C4'-P-C4' energy: -44.880 flat angles P-C4'-P energy: -30.720 tors. eta vs tors. theta energy: -48.969 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: 2 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -643.724586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.724586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.758081 (E_RNA) where: Base-Base interactions energy: -438.444 where: short stacking energy: -194.247 Base-Backbone interact. energy: 0.289 local terms energy: -206.603011 where: bonds (distance) C4'-P energy: -37.764 bonds (distance) P-C4' energy: -37.093 flat angles C4'-P-C4' energy: -48.376 flat angles P-C4'-P energy: -26.365 tors. eta vs tors. theta energy: -57.005 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: 7, replica: 6 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -656.624597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.624597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.691291 (E_RNA) where: Base-Base interactions energy: -443.948 where: short stacking energy: -199.918 Base-Backbone interact. energy: -1.449 local terms energy: -212.293942 where: bonds (distance) C4'-P energy: -43.567 bonds (distance) P-C4' energy: -33.523 flat angles C4'-P-C4' energy: -39.476 flat angles P-C4'-P energy: -34.245 tors. eta vs tors. theta energy: -61.483 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: 8, replica: 10 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -607.247486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.247486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.930759 (E_RNA) where: Base-Base interactions energy: -382.701 where: short stacking energy: -156.778 Base-Backbone interact. energy: -0.118 local terms energy: -226.111377 where: bonds (distance) C4'-P energy: -39.489 bonds (distance) P-C4' energy: -52.600 flat angles C4'-P-C4' energy: -46.664 flat angles P-C4'-P energy: -32.619 tors. eta vs tors. theta energy: -54.739 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: 9, replica: 4 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -606.045747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.045747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.403168 (E_RNA) where: Base-Base interactions energy: -406.711 where: short stacking energy: -158.392 Base-Backbone interact. energy: -0.534 local terms energy: -199.157924 where: bonds (distance) C4'-P energy: -39.292 bonds (distance) P-C4' energy: -40.000 flat angles C4'-P-C4' energy: -44.640 flat angles P-C4'-P energy: -25.654 tors. eta vs tors. theta energy: -49.572 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: 10, replica: 5 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -589.524964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.524964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.562245 (E_RNA) where: Base-Base interactions energy: -396.870 where: short stacking energy: -181.884 Base-Backbone interact. energy: -0.598 local terms energy: -194.094569 where: bonds (distance) C4'-P energy: -30.618 bonds (distance) P-C4' energy: -38.626 flat angles C4'-P-C4' energy: -44.272 flat angles P-C4'-P energy: -27.791 tors. eta vs tors. theta energy: -52.787 Dist. restrs. and SS energy: 2.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -837.690717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.690717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.434458 (E_RNA) where: Base-Base interactions energy: -572.373 where: short stacking energy: -233.145 Base-Backbone interact. energy: -1.880 local terms energy: -265.181384 where: bonds (distance) C4'-P energy: -49.576 bonds (distance) P-C4' energy: -48.927 flat angles C4'-P-C4' energy: -56.587 flat angles P-C4'-P energy: -38.270 tors. eta vs tors. theta energy: -71.821 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: 2, replica: 7 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -812.624870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.624870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.919256 (E_RNA) where: Base-Base interactions energy: -546.644 where: short stacking energy: -239.472 Base-Backbone interact. energy: 0.807 local terms energy: -267.082047 where: bonds (distance) C4'-P energy: -53.581 bonds (distance) P-C4' energy: -48.472 flat angles C4'-P-C4' energy: -57.160 flat angles P-C4'-P energy: -36.678 tors. eta vs tors. theta energy: -71.190 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: 3, replica: 9 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -804.644975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.644975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.728834 (E_RNA) where: Base-Base interactions energy: -554.169 where: short stacking energy: -245.306 Base-Backbone interact. energy: -0.238 local terms energy: -251.321975 where: bonds (distance) C4'-P energy: -46.855 bonds (distance) P-C4' energy: -46.552 flat angles C4'-P-C4' energy: -46.923 flat angles P-C4'-P energy: -34.258 tors. eta vs tors. theta energy: -76.735 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: 365 Temperature: 1.050000 Total energy: -745.395101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.395101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.569744 (E_RNA) where: Base-Base interactions energy: -506.216 where: short stacking energy: -195.990 Base-Backbone interact. energy: -0.776 local terms energy: -239.577461 where: bonds (distance) C4'-P energy: -48.770 bonds (distance) P-C4' energy: -49.616 flat angles C4'-P-C4' energy: -50.059 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -65.321 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: 5, replica: 1 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -647.002401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.002401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.642580 (E_RNA) where: Base-Base interactions energy: -417.216 where: short stacking energy: -165.666 Base-Backbone interact. energy: 2.113 local terms energy: -232.539714 where: bonds (distance) C4'-P energy: -37.872 bonds (distance) P-C4' energy: -48.080 flat angles C4'-P-C4' energy: -57.576 flat angles P-C4'-P energy: -32.518 tors. eta vs tors. theta energy: -56.494 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -638.888988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.888988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.820478 (E_RNA) where: Base-Base interactions energy: -433.048 where: short stacking energy: -192.046 Base-Backbone interact. energy: 1.337 local terms energy: -209.109308 where: bonds (distance) C4'-P energy: -45.836 bonds (distance) P-C4' energy: -39.334 flat angles C4'-P-C4' energy: -45.237 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -53.240 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: 7, replica: 6 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -640.381262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.381262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.471578 (E_RNA) where: Base-Base interactions energy: -423.104 where: short stacking energy: -180.890 Base-Backbone interact. energy: -0.875 local terms energy: -217.492030 where: bonds (distance) C4'-P energy: -45.132 bonds (distance) P-C4' energy: -42.091 flat angles C4'-P-C4' energy: -49.586 flat angles P-C4'-P energy: -28.209 tors. eta vs tors. theta energy: -52.474 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: 8, replica: 4 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -613.026809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.026809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.994163 (E_RNA) where: Base-Base interactions energy: -412.766 where: short stacking energy: -189.110 Base-Backbone interact. energy: -0.630 local terms energy: -201.597963 where: bonds (distance) C4'-P energy: -26.742 bonds (distance) P-C4' energy: -41.639 flat angles C4'-P-C4' energy: -48.085 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -60.335 Dist. restrs. and SS energy: 1.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -588.596241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.596241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.928032 (E_RNA) where: Base-Base interactions energy: -389.494 where: short stacking energy: -179.407 Base-Backbone interact. energy: 9.046 local terms energy: -210.480579 where: bonds (distance) C4'-P energy: -39.626 bonds (distance) P-C4' energy: -48.649 flat angles C4'-P-C4' energy: -43.844 flat angles P-C4'-P energy: -31.802 tors. eta vs tors. theta energy: -46.561 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: 10, replica: 5 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -589.390824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.390824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.489646 (E_RNA) where: Base-Base interactions energy: -407.763 where: short stacking energy: -177.171 Base-Backbone interact. energy: -0.362 local terms energy: -184.364872 where: bonds (distance) C4'-P energy: -34.831 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -46.826 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -48.400 Dist. restrs. and SS energy: 3.099 (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: 8 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -822.401151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.401151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.486066 (E_RNA) where: Base-Base interactions energy: -556.383 where: short stacking energy: -244.448 Base-Backbone interact. energy: -0.207 local terms energy: -268.895986 where: bonds (distance) C4'-P energy: -47.229 bonds (distance) P-C4' energy: -53.171 flat angles C4'-P-C4' energy: -53.981 flat angles P-C4'-P energy: -31.239 tors. eta vs tors. theta energy: -83.275 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: 2, replica: 7 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -803.267743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.267743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.105970 (E_RNA) where: Base-Base interactions energy: -545.913 where: short stacking energy: -230.998 Base-Backbone interact. energy: -1.899 local terms energy: -256.293892 where: bonds (distance) C4'-P energy: -53.554 bonds (distance) P-C4' energy: -50.647 flat angles C4'-P-C4' energy: -46.431 flat angles P-C4'-P energy: -31.628 tors. eta vs tors. theta energy: -74.034 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: 3, replica: 3 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -792.679444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.679444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.159932 (E_RNA) where: Base-Base interactions energy: -557.196 where: short stacking energy: -230.451 Base-Backbone interact. energy: -0.383 local terms energy: -237.580339 where: bonds (distance) C4'-P energy: -44.734 bonds (distance) P-C4' energy: -40.819 flat angles C4'-P-C4' energy: -46.131 flat angles P-C4'-P energy: -32.355 tors. eta vs tors. theta energy: -73.542 Dist. restrs. and SS energy: 2.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -792.399861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.399861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.303710 (E_RNA) where: Base-Base interactions energy: -548.163 where: short stacking energy: -246.578 Base-Backbone interact. energy: -0.502 local terms energy: -244.638922 where: bonds (distance) C4'-P energy: -39.471 bonds (distance) P-C4' energy: -51.168 flat angles C4'-P-C4' energy: -43.651 flat angles P-C4'-P energy: -36.355 tors. eta vs tors. theta energy: -73.994 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: 5, replica: 2 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -688.942563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.942563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.021822 (E_RNA) where: Base-Base interactions energy: -467.689 where: short stacking energy: -201.819 Base-Backbone interact. energy: -1.091 local terms energy: -222.241588 where: bonds (distance) C4'-P energy: -36.270 bonds (distance) P-C4' energy: -46.095 flat angles C4'-P-C4' energy: -53.015 flat angles P-C4'-P energy: -29.731 tors. eta vs tors. theta energy: -57.131 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: 6, replica: 1 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -652.040324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.040324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.243610 (E_RNA) where: Base-Base interactions energy: -431.469 where: short stacking energy: -186.357 Base-Backbone interact. energy: 0.894 local terms energy: -222.668888 where: bonds (distance) C4'-P energy: -35.419 bonds (distance) P-C4' energy: -46.114 flat angles C4'-P-C4' energy: -51.857 flat angles P-C4'-P energy: -40.367 tors. eta vs tors. theta energy: -48.911 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: 7, replica: 6 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -634.282395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.282395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.921069 (E_RNA) where: Base-Base interactions energy: -406.435 where: short stacking energy: -178.719 Base-Backbone interact. energy: -0.381 local terms energy: -228.105231 where: bonds (distance) C4'-P energy: -44.857 bonds (distance) P-C4' energy: -49.873 flat angles C4'-P-C4' energy: -42.766 flat angles P-C4'-P energy: -30.795 tors. eta vs tors. theta energy: -59.814 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: 4 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -606.873591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.873591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.646178 (E_RNA) where: Base-Base interactions energy: -415.961 where: short stacking energy: -162.280 Base-Backbone interact. energy: 3.052 local terms energy: -194.737173 where: bonds (distance) C4'-P energy: -47.215 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -47.950 flat angles P-C4'-P energy: -32.534 tors. eta vs tors. theta energy: -39.722 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: 9, replica: 5 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -612.467471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.467471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.483851 (E_RNA) where: Base-Base interactions energy: -409.720 where: short stacking energy: -170.470 Base-Backbone interact. energy: -0.904 local terms energy: -203.860161 where: bonds (distance) C4'-P energy: -39.924 bonds (distance) P-C4' energy: -47.308 flat angles C4'-P-C4' energy: -39.451 flat angles P-C4'-P energy: -31.262 tors. eta vs tors. theta energy: -45.916 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: 10, replica: 10 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -586.271887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.271887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.661696 (E_RNA) where: Base-Base interactions energy: -387.637 where: short stacking energy: -157.835 Base-Backbone interact. energy: -0.349 local terms energy: -200.676002 where: bonds (distance) C4'-P energy: -39.498 bonds (distance) P-C4' energy: -46.279 flat angles C4'-P-C4' energy: -41.246 flat angles P-C4'-P energy: -29.988 tors. eta vs tors. theta energy: -43.665 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: 1, replica: 8 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -809.948941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.948941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.059638 (E_RNA) where: Base-Base interactions energy: -540.559 where: short stacking energy: -239.758 Base-Backbone interact. energy: -1.679 local terms energy: -268.821344 where: bonds (distance) C4'-P energy: -48.126 bonds (distance) P-C4' energy: -52.844 flat angles C4'-P-C4' energy: -55.222 flat angles P-C4'-P energy: -37.568 tors. eta vs tors. theta energy: -75.061 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: 2, replica: 3 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -808.273879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.273879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.942074 (E_RNA) where: Base-Base interactions energy: -560.566 where: short stacking energy: -219.880 Base-Backbone interact. energy: -0.017 local terms energy: -250.358884 where: bonds (distance) C4'-P energy: -52.602 bonds (distance) P-C4' energy: -48.455 flat angles C4'-P-C4' energy: -46.561 flat angles P-C4'-P energy: -33.963 tors. eta vs tors. theta energy: -68.778 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: 3, replica: 7 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -789.940299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.940299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.313060 (E_RNA) where: Base-Base interactions energy: -544.291 where: short stacking energy: -229.150 Base-Backbone interact. energy: -1.595 local terms energy: -246.426682 where: bonds (distance) C4'-P energy: -44.999 bonds (distance) P-C4' energy: -47.658 flat angles C4'-P-C4' energy: -44.406 flat angles P-C4'-P energy: -33.571 tors. eta vs tors. theta energy: -75.792 Dist. restrs. and SS energy: 2.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -782.896021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.896021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.647561 (E_RNA) where: Base-Base interactions energy: -524.101 where: short stacking energy: -238.672 Base-Backbone interact. energy: -0.664 local terms energy: -259.881916 where: bonds (distance) C4'-P energy: -45.542 bonds (distance) P-C4' energy: -47.368 flat angles C4'-P-C4' energy: -53.705 flat angles P-C4'-P energy: -37.852 tors. eta vs tors. theta energy: -75.415 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: 5, replica: 2 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -705.634487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.634487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.239473 (E_RNA) where: Base-Base interactions energy: -487.303 where: short stacking energy: -197.883 Base-Backbone interact. energy: 1.843 local terms energy: -220.779640 where: bonds (distance) C4'-P energy: -35.251 bonds (distance) P-C4' energy: -45.327 flat angles C4'-P-C4' energy: -49.435 flat angles P-C4'-P energy: -35.693 tors. eta vs tors. theta energy: -55.072 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -611.815781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.815781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.465485 (E_RNA) where: Base-Base interactions energy: -404.647 where: short stacking energy: -181.131 Base-Backbone interact. energy: 0.355 local terms energy: -209.173887 where: bonds (distance) C4'-P energy: -42.393 bonds (distance) P-C4' energy: -42.364 flat angles C4'-P-C4' energy: -47.275 flat angles P-C4'-P energy: -31.437 tors. eta vs tors. theta energy: -45.704 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: 7, replica: 1 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -619.771078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.771078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.577603 (E_RNA) where: Base-Base interactions energy: -401.569 where: short stacking energy: -177.335 Base-Backbone interact. energy: 0.920 local terms energy: -220.928607 where: bonds (distance) C4'-P energy: -40.918 bonds (distance) P-C4' energy: -39.993 flat angles C4'-P-C4' energy: -52.574 flat angles P-C4'-P energy: -38.142 tors. eta vs tors. theta energy: -49.302 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: 8, replica: 4 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -624.125656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.125656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.971577 (E_RNA) where: Base-Base interactions energy: -419.746 where: short stacking energy: -176.396 Base-Backbone interact. energy: -0.921 local terms energy: -204.304686 where: bonds (distance) C4'-P energy: -46.386 bonds (distance) P-C4' energy: -47.335 flat angles C4'-P-C4' energy: -45.226 flat angles P-C4'-P energy: -14.964 tors. eta vs tors. theta energy: -50.393 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: 9, replica: 5 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -588.002623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.002623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.830959 (E_RNA) where: Base-Base interactions energy: -386.962 where: short stacking energy: -163.901 Base-Backbone interact. energy: -1.094 local terms energy: -202.774483 where: bonds (distance) C4'-P energy: -36.832 bonds (distance) P-C4' energy: -40.815 flat angles C4'-P-C4' energy: -46.321 flat angles P-C4'-P energy: -37.602 tors. eta vs tors. theta energy: -41.205 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: 10, replica: 10 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -591.503217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.503217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.121809 (E_RNA) where: Base-Base interactions energy: -396.070 where: short stacking energy: -173.198 Base-Backbone interact. energy: -0.535 local terms energy: -197.516647 where: bonds (distance) C4'-P energy: -33.080 bonds (distance) P-C4' energy: -41.437 flat angles C4'-P-C4' energy: -51.462 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -46.139 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: 1, replica: 3 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -817.241114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.241114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.941817 (E_RNA) where: Base-Base interactions energy: -561.634 where: short stacking energy: -224.374 Base-Backbone interact. energy: -1.114 local terms energy: -256.193650 where: bonds (distance) C4'-P energy: -54.495 bonds (distance) P-C4' energy: -51.774 flat angles C4'-P-C4' energy: -46.924 flat angles P-C4'-P energy: -34.421 tors. eta vs tors. theta energy: -68.580 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -791.041675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.041675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.528201 (E_RNA) where: Base-Base interactions energy: -536.404 where: short stacking energy: -225.350 Base-Backbone interact. energy: -0.694 local terms energy: -255.430091 where: bonds (distance) C4'-P energy: -50.046 bonds (distance) P-C4' energy: -45.691 flat angles C4'-P-C4' energy: -50.958 flat angles P-C4'-P energy: -36.504 tors. eta vs tors. theta energy: -72.231 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: 9 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -790.827167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.827167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.546121 (E_RNA) where: Base-Base interactions energy: -542.049 where: short stacking energy: -226.199 Base-Backbone interact. energy: 0.600 local terms energy: -250.097785 where: bonds (distance) C4'-P energy: -50.838 bonds (distance) P-C4' energy: -48.644 flat angles C4'-P-C4' energy: -45.116 flat angles P-C4'-P energy: -33.644 tors. eta vs tors. theta energy: -71.856 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: 4, replica: 7 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -768.616125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.616125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.368842 (E_RNA) where: Base-Base interactions energy: -534.402 where: short stacking energy: -231.397 Base-Backbone interact. energy: -1.159 local terms energy: -234.808256 where: bonds (distance) C4'-P energy: -45.269 bonds (distance) P-C4' energy: -42.761 flat angles C4'-P-C4' energy: -47.583 flat angles P-C4'-P energy: -29.304 tors. eta vs tors. theta energy: -69.892 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: 5, replica: 2 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -714.349682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.349682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.653194 (E_RNA) where: Base-Base interactions energy: -495.428 where: short stacking energy: -198.939 Base-Backbone interact. energy: -1.110 local terms energy: -219.115502 where: bonds (distance) C4'-P energy: -44.855 bonds (distance) P-C4' energy: -35.333 flat angles C4'-P-C4' energy: -44.972 flat angles P-C4'-P energy: -33.941 tors. eta vs tors. theta energy: -60.015 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: 6, replica: 6 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -641.872260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.872260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.181492 (E_RNA) where: Base-Base interactions energy: -438.684 where: short stacking energy: -177.711 Base-Backbone interact. energy: -0.955 local terms energy: -203.542455 where: bonds (distance) C4'-P energy: -40.195 bonds (distance) P-C4' energy: -43.576 flat angles C4'-P-C4' energy: -45.910 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -52.735 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: 1 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -650.623911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.623911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.421735 (E_RNA) where: Base-Base interactions energy: -433.575 where: short stacking energy: -174.539 Base-Backbone interact. energy: -0.311 local terms energy: -218.535629 where: bonds (distance) C4'-P energy: -45.817 bonds (distance) P-C4' energy: -39.485 flat angles C4'-P-C4' energy: -43.882 flat angles P-C4'-P energy: -31.363 tors. eta vs tors. theta energy: -57.988 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: 8, replica: 4 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -611.616672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.616672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.695509 (E_RNA) where: Base-Base interactions energy: -411.005 where: short stacking energy: -166.235 Base-Backbone interact. energy: 0.018 local terms energy: -201.708603 where: bonds (distance) C4'-P energy: -38.552 bonds (distance) P-C4' energy: -34.756 flat angles C4'-P-C4' energy: -49.475 flat angles P-C4'-P energy: -34.107 tors. eta vs tors. theta energy: -44.819 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -598.970691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.970691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.266453 (E_RNA) where: Base-Base interactions energy: -405.897 where: short stacking energy: -184.870 Base-Backbone interact. energy: -1.138 local terms energy: -193.231479 where: bonds (distance) C4'-P energy: -48.262 bonds (distance) P-C4' energy: -35.410 flat angles C4'-P-C4' energy: -39.873 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -47.538 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: 10, replica: 5 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -589.677539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.677539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.668356 (E_RNA) where: Base-Base interactions energy: -384.765 where: short stacking energy: -169.325 Base-Backbone interact. energy: -1.424 local terms energy: -205.479152 where: bonds (distance) C4'-P energy: -35.717 bonds (distance) P-C4' energy: -44.667 flat angles C4'-P-C4' energy: -53.613 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -51.687 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: 1, replica: 3 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -795.619896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.619896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.519633 (E_RNA) where: Base-Base interactions energy: -540.262 where: short stacking energy: -223.576 Base-Backbone interact. energy: -0.973 local terms energy: -255.284901 where: bonds (distance) C4'-P energy: -49.196 bonds (distance) P-C4' energy: -48.592 flat angles C4'-P-C4' energy: -50.525 flat angles P-C4'-P energy: -36.238 tors. eta vs tors. theta energy: -70.734 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: 9 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -802.978689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.978689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.765896 (E_RNA) where: Base-Base interactions energy: -549.544 where: short stacking energy: -243.898 Base-Backbone interact. energy: 0.224 local terms energy: -254.446393 where: bonds (distance) C4'-P energy: -42.390 bonds (distance) P-C4' energy: -46.066 flat angles C4'-P-C4' energy: -58.029 flat angles P-C4'-P energy: -35.517 tors. eta vs tors. theta energy: -72.444 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -774.218283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.218283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.458980 (E_RNA) where: Base-Base interactions energy: -515.314 where: short stacking energy: -222.833 Base-Backbone interact. energy: -0.278 local terms energy: -258.867437 where: bonds (distance) C4'-P energy: -51.700 bonds (distance) P-C4' energy: -41.822 flat angles C4'-P-C4' energy: -52.751 flat angles P-C4'-P energy: -36.122 tors. eta vs tors. theta energy: -76.472 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -744.112095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.112095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.226897 (E_RNA) where: Base-Base interactions energy: -521.456 where: short stacking energy: -209.275 Base-Backbone interact. energy: -1.530 local terms energy: -222.240467 where: bonds (distance) C4'-P energy: -40.017 bonds (distance) P-C4' energy: -37.337 flat angles C4'-P-C4' energy: -49.081 flat angles P-C4'-P energy: -30.770 tors. eta vs tors. theta energy: -65.035 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: 5, replica: 2 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -700.296849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.296849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.359863 (E_RNA) where: Base-Base interactions energy: -475.402 where: short stacking energy: -192.431 Base-Backbone interact. energy: -1.136 local terms energy: -224.822143 where: bonds (distance) C4'-P energy: -41.662 bonds (distance) P-C4' energy: -42.751 flat angles C4'-P-C4' energy: -44.871 flat angles P-C4'-P energy: -37.523 tors. eta vs tors. theta energy: -58.014 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: 6, replica: 6 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -660.795790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.795790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.476035 (E_RNA) where: Base-Base interactions energy: -440.336 where: short stacking energy: -182.706 Base-Backbone interact. energy: 1.176 local terms energy: -222.316318 where: bonds (distance) C4'-P energy: -42.761 bonds (distance) P-C4' energy: -44.438 flat angles C4'-P-C4' energy: -44.722 flat angles P-C4'-P energy: -29.702 tors. eta vs tors. theta energy: -60.693 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: 7, replica: 1 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -626.391568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.391568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.451604 (E_RNA) where: Base-Base interactions energy: -433.046 where: short stacking energy: -168.062 Base-Backbone interact. energy: -2.696 local terms energy: -191.709708 where: bonds (distance) C4'-P energy: -37.802 bonds (distance) P-C4' energy: -41.956 flat angles C4'-P-C4' energy: -43.058 flat angles P-C4'-P energy: -26.265 tors. eta vs tors. theta energy: -42.628 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -628.740180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.740180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.640255 (E_RNA) where: Base-Base interactions energy: -432.069 where: short stacking energy: -182.524 Base-Backbone interact. energy: -0.234 local terms energy: -197.337076 where: bonds (distance) C4'-P energy: -43.114 bonds (distance) P-C4' energy: -41.361 flat angles C4'-P-C4' energy: -37.944 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -50.018 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -573.031560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.031560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.130201 (E_RNA) where: Base-Base interactions energy: -397.656 where: short stacking energy: -170.324 Base-Backbone interact. energy: -0.024 local terms energy: -181.449991 where: bonds (distance) C4'-P energy: -36.194 bonds (distance) P-C4' energy: -41.837 flat angles C4'-P-C4' energy: -38.017 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -40.838 Dist. restrs. and SS energy: 6.099 (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: 5 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -570.651677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.651677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.638754 (E_RNA) where: Base-Base interactions energy: -389.936 where: short stacking energy: -152.133 Base-Backbone interact. energy: -0.996 local terms energy: -181.706692 where: bonds (distance) C4'-P energy: -30.587 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -50.677 flat angles P-C4'-P energy: -26.352 tors. eta vs tors. theta energy: -45.391 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: 1, replica: 9 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -817.233083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.233083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.261317 (E_RNA) where: Base-Base interactions energy: -551.774 where: short stacking energy: -239.293 Base-Backbone interact. energy: -0.239 local terms energy: -267.247978 where: bonds (distance) C4'-P energy: -41.414 bonds (distance) P-C4' energy: -44.546 flat angles C4'-P-C4' energy: -57.478 flat angles P-C4'-P energy: -43.845 tors. eta vs tors. theta energy: -79.965 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: 2, replica: 3 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -793.918763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.918763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.634850 (E_RNA) where: Base-Base interactions energy: -545.205 where: short stacking energy: -225.030 Base-Backbone interact. energy: -0.750 local terms energy: -248.679552 where: bonds (distance) C4'-P energy: -39.637 bonds (distance) P-C4' energy: -49.634 flat angles C4'-P-C4' energy: -53.141 flat angles P-C4'-P energy: -34.810 tors. eta vs tors. theta energy: -71.457 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -796.947228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.947228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.152138 (E_RNA) where: Base-Base interactions energy: -538.286 where: short stacking energy: -238.570 Base-Backbone interact. energy: -0.566 local terms energy: -258.300218 where: bonds (distance) C4'-P energy: -41.265 bonds (distance) P-C4' energy: -46.713 flat angles C4'-P-C4' energy: -54.720 flat angles P-C4'-P energy: -33.169 tors. eta vs tors. theta energy: -82.433 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -709.704933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.704933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.038352 (E_RNA) where: Base-Base interactions energy: -472.788 where: short stacking energy: -216.233 Base-Backbone interact. energy: -0.401 local terms energy: -237.849385 where: bonds (distance) C4'-P energy: -43.084 bonds (distance) P-C4' energy: -46.713 flat angles C4'-P-C4' energy: -46.891 flat angles P-C4'-P energy: -38.589 tors. eta vs tors. theta energy: -62.572 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: 5, replica: 2 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -702.033597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.033597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.237235 (E_RNA) where: Base-Base interactions energy: -480.886 where: short stacking energy: -193.881 Base-Backbone interact. energy: -1.394 local terms energy: -220.957436 where: bonds (distance) C4'-P energy: -42.054 bonds (distance) P-C4' energy: -43.854 flat angles C4'-P-C4' energy: -48.349 flat angles P-C4'-P energy: -30.682 tors. eta vs tors. theta energy: -56.017 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: 6, replica: 6 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -655.816893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.816893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.532902 (E_RNA) where: Base-Base interactions energy: -428.487 where: short stacking energy: -185.698 Base-Backbone interact. energy: -0.059 local terms energy: -227.987282 where: bonds (distance) C4'-P energy: -46.078 bonds (distance) P-C4' energy: -52.075 flat angles C4'-P-C4' energy: -49.439 flat angles P-C4'-P energy: -27.131 tors. eta vs tors. theta energy: -53.265 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: 7, replica: 10 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -615.022247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.022247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.888583 (E_RNA) where: Base-Base interactions energy: -409.843 where: short stacking energy: -181.186 Base-Backbone interact. energy: -0.755 local terms energy: -207.291360 where: bonds (distance) C4'-P energy: -41.757 bonds (distance) P-C4' energy: -47.057 flat angles C4'-P-C4' energy: -44.659 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -51.719 Dist. restrs. and SS energy: 2.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -620.699421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.699421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.323506 (E_RNA) where: Base-Base interactions energy: -416.608 where: short stacking energy: -168.510 Base-Backbone interact. energy: -0.507 local terms energy: -204.208304 where: bonds (distance) C4'-P energy: -45.933 bonds (distance) P-C4' energy: -43.235 flat angles C4'-P-C4' energy: -42.976 flat angles P-C4'-P energy: -34.845 tors. eta vs tors. theta energy: -37.219 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -586.054401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.054401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.656324 (E_RNA) where: Base-Base interactions energy: -394.853 where: short stacking energy: -165.917 Base-Backbone interact. energy: -1.691 local terms energy: -190.112075 where: bonds (distance) C4'-P energy: -41.416 bonds (distance) P-C4' energy: -39.592 flat angles C4'-P-C4' energy: -34.310 flat angles P-C4'-P energy: -29.135 tors. eta vs tors. theta energy: -45.659 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -555.907532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.907532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.242296 (E_RNA) where: Base-Base interactions energy: -379.761 where: short stacking energy: -164.863 Base-Backbone interact. energy: -0.876 local terms energy: -178.605331 where: bonds (distance) C4'-P energy: -30.430 bonds (distance) P-C4' energy: -29.566 flat angles C4'-P-C4' energy: -36.076 flat angles P-C4'-P energy: -34.140 tors. eta vs tors. theta energy: -48.393 Dist. restrs. and SS energy: 3.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -827.562772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.562772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.128964 (E_RNA) where: Base-Base interactions energy: -568.460 where: short stacking energy: -245.894 Base-Backbone interact. energy: -0.810 local terms energy: -259.859128 where: bonds (distance) C4'-P energy: -48.919 bonds (distance) P-C4' energy: -47.551 flat angles C4'-P-C4' energy: -47.549 flat angles P-C4'-P energy: -34.907 tors. eta vs tors. theta energy: -80.934 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: 2, replica: 8 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -802.337061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.337061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.721766 (E_RNA) where: Base-Base interactions energy: -541.201 where: short stacking energy: -221.480 Base-Backbone interact. energy: -0.503 local terms energy: -263.017858 where: bonds (distance) C4'-P energy: -54.400 bonds (distance) P-C4' energy: -47.351 flat angles C4'-P-C4' energy: -53.451 flat angles P-C4'-P energy: -35.045 tors. eta vs tors. theta energy: -72.771 Dist. restrs. and SS energy: 2.385 (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: 3 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -780.308220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.308220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.919483 (E_RNA) where: Base-Base interactions energy: -540.618 where: short stacking energy: -223.138 Base-Backbone interact. energy: -0.753 local terms energy: -239.548284 where: bonds (distance) C4'-P energy: -45.251 bonds (distance) P-C4' energy: -40.400 flat angles C4'-P-C4' energy: -47.283 flat angles P-C4'-P energy: -40.591 tors. eta vs tors. theta energy: -66.023 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -723.276664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.276664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.910348 (E_RNA) where: Base-Base interactions energy: -503.922 where: short stacking energy: -201.076 Base-Backbone interact. energy: -0.591 local terms energy: -219.397350 where: bonds (distance) C4'-P energy: -36.203 bonds (distance) P-C4' energy: -44.507 flat angles C4'-P-C4' energy: -45.441 flat angles P-C4'-P energy: -36.005 tors. eta vs tors. theta energy: -57.241 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: 5, replica: 7 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -673.137721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.137721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.262155 (E_RNA) where: Base-Base interactions energy: -452.135 where: short stacking energy: -191.201 Base-Backbone interact. energy: -1.101 local terms energy: -222.026093 where: bonds (distance) C4'-P energy: -43.290 bonds (distance) P-C4' energy: -49.269 flat angles C4'-P-C4' energy: -49.146 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -55.713 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: 6, replica: 10 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -651.140899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.140899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.374912 (E_RNA) where: Base-Base interactions energy: -428.872 where: short stacking energy: -185.285 Base-Backbone interact. energy: -0.424 local terms energy: -224.078892 where: bonds (distance) C4'-P energy: -42.958 bonds (distance) P-C4' energy: -50.067 flat angles C4'-P-C4' energy: -42.834 flat angles P-C4'-P energy: -33.349 tors. eta vs tors. theta energy: -54.870 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: 7, replica: 6 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -625.368076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.368076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.119308 (E_RNA) where: Base-Base interactions energy: -415.185 where: short stacking energy: -186.839 Base-Backbone interact. energy: 0.490 local terms energy: -213.424393 where: bonds (distance) C4'-P energy: -36.177 bonds (distance) P-C4' energy: -48.542 flat angles C4'-P-C4' energy: -50.974 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -54.805 Dist. restrs. and SS energy: 2.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -586.670847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.670847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.950388 (E_RNA) where: Base-Base interactions energy: -375.761 where: short stacking energy: -155.203 Base-Backbone interact. energy: 1.586 local terms energy: -213.775401 where: bonds (distance) C4'-P energy: -38.513 bonds (distance) P-C4' energy: -44.139 flat angles C4'-P-C4' energy: -42.950 flat angles P-C4'-P energy: -40.091 tors. eta vs tors. theta energy: -48.082 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: 9, replica: 5 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -594.225225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.225225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.029333 (E_RNA) where: Base-Base interactions energy: -408.556 where: short stacking energy: -173.169 Base-Backbone interact. energy: -0.713 local terms energy: -185.760123 where: bonds (distance) C4'-P energy: -42.568 bonds (distance) P-C4' energy: -29.148 flat angles C4'-P-C4' energy: -43.595 flat angles P-C4'-P energy: -30.673 tors. eta vs tors. theta energy: -39.775 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: 10, replica: 4 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -557.196346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.196346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.361046 (E_RNA) where: Base-Base interactions energy: -360.444 where: short stacking energy: -155.423 Base-Backbone interact. energy: -1.188 local terms energy: -198.729477 where: bonds (distance) C4'-P energy: -35.950 bonds (distance) P-C4' energy: -37.908 flat angles C4'-P-C4' energy: -43.727 flat angles P-C4'-P energy: -38.260 tors. eta vs tors. theta energy: -42.884 Dist. restrs. and SS energy: 3.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -821.288034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.288034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.343962 (E_RNA) where: Base-Base interactions energy: -576.604 where: short stacking energy: -235.394 Base-Backbone interact. energy: -0.810 local terms energy: -244.930444 where: bonds (distance) C4'-P energy: -40.139 bonds (distance) P-C4' energy: -48.026 flat angles C4'-P-C4' energy: -51.223 flat angles P-C4'-P energy: -28.879 tors. eta vs tors. theta energy: -76.664 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: 2, replica: 8 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -796.548629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.548629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.094906 (E_RNA) where: Base-Base interactions energy: -547.604 where: short stacking energy: -241.286 Base-Backbone interact. energy: -1.284 local terms energy: -249.207645 where: bonds (distance) C4'-P energy: -44.389 bonds (distance) P-C4' energy: -39.315 flat angles C4'-P-C4' energy: -50.607 flat angles P-C4'-P energy: -38.499 tors. eta vs tors. theta energy: -76.398 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: 3, replica: 3 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -767.093883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.093883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.446260 (E_RNA) where: Base-Base interactions energy: -525.940 where: short stacking energy: -228.856 Base-Backbone interact. energy: -0.830 local terms energy: -241.676279 where: bonds (distance) C4'-P energy: -34.606 bonds (distance) P-C4' energy: -47.982 flat angles C4'-P-C4' energy: -53.958 flat angles P-C4'-P energy: -35.495 tors. eta vs tors. theta energy: -69.636 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: 4, replica: 2 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -733.505430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.505430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.110800 (E_RNA) where: Base-Base interactions energy: -492.192 where: short stacking energy: -210.824 Base-Backbone interact. energy: -1.244 local terms energy: -240.674801 where: bonds (distance) C4'-P energy: -46.716 bonds (distance) P-C4' energy: -45.202 flat angles C4'-P-C4' energy: -51.910 flat angles P-C4'-P energy: -29.630 tors. eta vs tors. theta energy: -67.217 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -638.771525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.771525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.590613 (E_RNA) where: Base-Base interactions energy: -417.296 where: short stacking energy: -180.332 Base-Backbone interact. energy: -0.478 local terms energy: -222.816200 where: bonds (distance) C4'-P energy: -40.287 bonds (distance) P-C4' energy: -46.278 flat angles C4'-P-C4' energy: -50.689 flat angles P-C4'-P energy: -29.207 tors. eta vs tors. theta energy: -56.355 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: 6, replica: 7 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -671.521911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.521911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.222360 (E_RNA) where: Base-Base interactions energy: -448.145 where: short stacking energy: -190.609 Base-Backbone interact. energy: -0.550 local terms energy: -224.527371 where: bonds (distance) C4'-P energy: -49.672 bonds (distance) P-C4' energy: -44.767 flat angles C4'-P-C4' energy: -40.015 flat angles P-C4'-P energy: -30.181 tors. eta vs tors. theta energy: -59.892 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: 7, replica: 6 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -634.665894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.665894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.117661 (E_RNA) where: Base-Base interactions energy: -411.240 where: short stacking energy: -186.147 Base-Backbone interact. energy: -0.295 local terms energy: -224.582411 where: bonds (distance) C4'-P energy: -44.621 bonds (distance) P-C4' energy: -41.464 flat angles C4'-P-C4' energy: -47.010 flat angles P-C4'-P energy: -33.633 tors. eta vs tors. theta energy: -57.855 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: 1 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -652.154416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.154416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.973602 (E_RNA) where: Base-Base interactions energy: -446.967 where: short stacking energy: -197.105 Base-Backbone interact. energy: -1.184 local terms energy: -205.822848 where: bonds (distance) C4'-P energy: -30.904 bonds (distance) P-C4' energy: -34.605 flat angles C4'-P-C4' energy: -44.997 flat angles P-C4'-P energy: -35.202 tors. eta vs tors. theta energy: -60.115 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: 9, replica: 5 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -577.774982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.774982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.171509 (E_RNA) where: Base-Base interactions energy: -382.845 where: short stacking energy: -166.780 Base-Backbone interact. energy: -0.662 local terms energy: -194.665203 where: bonds (distance) C4'-P energy: -43.656 bonds (distance) P-C4' energy: -34.974 flat angles C4'-P-C4' energy: -40.642 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -49.762 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: 10, replica: 4 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -590.362760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.362760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.313783 (E_RNA) where: Base-Base interactions energy: -400.592 where: short stacking energy: -166.917 Base-Backbone interact. energy: -0.237 local terms energy: -191.485003 where: bonds (distance) C4'-P energy: -40.809 bonds (distance) P-C4' energy: -45.644 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -48.864 Dist. restrs. and SS energy: 1.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -835.738969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.738969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.206977 (E_RNA) where: Base-Base interactions energy: -574.384 where: short stacking energy: -248.879 Base-Backbone interact. energy: -1.142 local terms energy: -262.680917 where: bonds (distance) C4'-P energy: -47.721 bonds (distance) P-C4' energy: -43.729 flat angles C4'-P-C4' energy: -53.333 flat angles P-C4'-P energy: -32.608 tors. eta vs tors. theta energy: -85.289 Dist. restrs. and SS energy: 2.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -810.798946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.798946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.054119 (E_RNA) where: Base-Base interactions energy: -566.133 where: short stacking energy: -233.520 Base-Backbone interact. energy: -0.590 local terms energy: -245.330401 where: bonds (distance) C4'-P energy: -42.675 bonds (distance) P-C4' energy: -39.203 flat angles C4'-P-C4' energy: -54.651 flat angles P-C4'-P energy: -30.945 tors. eta vs tors. theta energy: -77.856 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: 3, replica: 3 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -794.440786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.440786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.737053 (E_RNA) where: Base-Base interactions energy: -541.429 where: short stacking energy: -236.908 Base-Backbone interact. energy: -0.782 local terms energy: -254.525729 where: bonds (distance) C4'-P energy: -40.111 bonds (distance) P-C4' energy: -52.081 flat angles C4'-P-C4' energy: -52.047 flat angles P-C4'-P energy: -40.388 tors. eta vs tors. theta energy: -69.899 Dist. restrs. and SS energy: 2.296 (S_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: 373 Temperature: 1.050000 Total energy: -754.256375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.256375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.982316 (E_RNA) where: Base-Base interactions energy: -517.157 where: short stacking energy: -212.824 Base-Backbone interact. energy: 1.811 local terms energy: -240.636967 where: bonds (distance) C4'-P energy: -44.142 bonds (distance) P-C4' energy: -46.289 flat angles C4'-P-C4' energy: -53.783 flat angles P-C4'-P energy: -32.016 tors. eta vs tors. theta energy: -64.407 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: 5, replica: 10 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -659.917729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.917729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.166146 (E_RNA) where: Base-Base interactions energy: -440.218 where: short stacking energy: -199.704 Base-Backbone interact. energy: -0.444 local terms energy: -220.504725 where: bonds (distance) C4'-P energy: -39.711 bonds (distance) P-C4' energy: -40.547 flat angles C4'-P-C4' energy: -44.586 flat angles P-C4'-P energy: -38.316 tors. eta vs tors. theta energy: -57.345 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: 6, replica: 7 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -640.631628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.631628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.945810 (E_RNA) where: Base-Base interactions energy: -430.875 where: short stacking energy: -184.776 Base-Backbone interact. energy: -0.876 local terms energy: -210.194175 where: bonds (distance) C4'-P energy: -43.100 bonds (distance) P-C4' energy: -40.135 flat angles C4'-P-C4' energy: -38.352 flat angles P-C4'-P energy: -32.500 tors. eta vs tors. theta energy: -56.108 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: 7, replica: 6 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -621.151433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.151433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.455033 (E_RNA) where: Base-Base interactions energy: -409.383 where: short stacking energy: -172.112 Base-Backbone interact. energy: -1.252 local terms energy: -212.820054 where: bonds (distance) C4'-P energy: -50.481 bonds (distance) P-C4' energy: -43.116 flat angles C4'-P-C4' energy: -43.086 flat angles P-C4'-P energy: -28.643 tors. eta vs tors. theta energy: -47.495 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: 8, replica: 1 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -633.406250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.406250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.046531 (E_RNA) where: Base-Base interactions energy: -421.411 where: short stacking energy: -172.993 Base-Backbone interact. energy: 0.147 local terms energy: -213.783091 where: bonds (distance) C4'-P energy: -40.420 bonds (distance) P-C4' energy: -41.804 flat angles C4'-P-C4' energy: -47.788 flat angles P-C4'-P energy: -25.502 tors. eta vs tors. theta energy: -58.269 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: 9, replica: 5 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -613.782045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.782045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.621828 (E_RNA) where: Base-Base interactions energy: -399.067 where: short stacking energy: -179.648 Base-Backbone interact. energy: -0.172 local terms energy: -215.383178 where: bonds (distance) C4'-P energy: -41.442 bonds (distance) P-C4' energy: -41.824 flat angles C4'-P-C4' energy: -48.319 flat angles P-C4'-P energy: -29.888 tors. eta vs tors. theta energy: -53.910 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: 10, replica: 4 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -578.107706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.107706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.176522 (E_RNA) where: Base-Base interactions energy: -381.023 where: short stacking energy: -173.439 Base-Backbone interact. energy: 0.215 local terms energy: -200.369348 where: bonds (distance) C4'-P energy: -43.137 bonds (distance) P-C4' energy: -32.339 flat angles C4'-P-C4' energy: -47.502 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -52.377 Dist. restrs. and SS energy: 3.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -818.179733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.179733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.391231 (E_RNA) where: Base-Base interactions energy: -559.408 where: short stacking energy: -245.705 Base-Backbone interact. energy: -1.636 local terms energy: -258.347497 where: bonds (distance) C4'-P energy: -52.849 bonds (distance) P-C4' energy: -47.040 flat angles C4'-P-C4' energy: -44.296 flat angles P-C4'-P energy: -33.244 tors. eta vs tors. theta energy: -80.919 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -816.288373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.288373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.149060 (E_RNA) where: Base-Base interactions energy: -561.507 where: short stacking energy: -244.440 Base-Backbone interact. energy: -0.525 local terms energy: -256.117919 where: bonds (distance) C4'-P energy: -47.668 bonds (distance) P-C4' energy: -42.822 flat angles C4'-P-C4' energy: -55.289 flat angles P-C4'-P energy: -33.216 tors. eta vs tors. theta energy: -77.123 Dist. restrs. and SS energy: 1.861 (S_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: 374 Temperature: 1.000000 Total energy: -786.458317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.458317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.641467 (E_RNA) where: Base-Base interactions energy: -537.278 where: short stacking energy: -229.250 Base-Backbone interact. energy: -1.516 local terms energy: -248.847683 where: bonds (distance) C4'-P energy: -51.758 bonds (distance) P-C4' energy: -36.105 flat angles C4'-P-C4' energy: -45.341 flat angles P-C4'-P energy: -38.591 tors. eta vs tors. theta energy: -77.053 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: 4, replica: 3 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -765.346497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.346497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.038612 (E_RNA) where: Base-Base interactions energy: -522.697 where: short stacking energy: -233.688 Base-Backbone interact. energy: -0.532 local terms energy: -243.809314 where: bonds (distance) C4'-P energy: -52.251 bonds (distance) P-C4' energy: -39.206 flat angles C4'-P-C4' energy: -53.837 flat angles P-C4'-P energy: -30.332 tors. eta vs tors. theta energy: -68.183 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: 5, replica: 10 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -670.135335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.135335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.704575 (E_RNA) where: Base-Base interactions energy: -446.790 where: short stacking energy: -211.399 Base-Backbone interact. energy: -0.237 local terms energy: -224.677560 where: bonds (distance) C4'-P energy: -39.588 bonds (distance) P-C4' energy: -40.971 flat angles C4'-P-C4' energy: -50.341 flat angles P-C4'-P energy: -29.954 tors. eta vs tors. theta energy: -63.824 Dist. restrs. and SS energy: 1.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -637.355011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.355011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.770478 (E_RNA) where: Base-Base interactions energy: -440.871 where: short stacking energy: -197.177 Base-Backbone interact. energy: -0.910 local terms energy: -198.989216 where: bonds (distance) C4'-P energy: -32.751 bonds (distance) P-C4' energy: -43.248 flat angles C4'-P-C4' energy: -45.210 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -54.626 Dist. restrs. and SS energy: 3.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -613.595435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.595435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.704755 (E_RNA) where: Base-Base interactions energy: -403.739 where: short stacking energy: -187.451 Base-Backbone interact. energy: -0.588 local terms energy: -210.377480 where: bonds (distance) C4'-P energy: -45.098 bonds (distance) P-C4' energy: -39.065 flat angles C4'-P-C4' energy: -41.348 flat angles P-C4'-P energy: -32.390 tors. eta vs tors. theta energy: -52.477 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: 8, replica: 1 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -613.730707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.730707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.795980 (E_RNA) where: Base-Base interactions energy: -419.518 where: short stacking energy: -184.790 Base-Backbone interact. energy: -2.035 local terms energy: -194.243413 where: bonds (distance) C4'-P energy: -34.456 bonds (distance) P-C4' energy: -34.880 flat angles C4'-P-C4' energy: -47.478 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -52.025 Dist. restrs. and SS energy: 2.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -610.341032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.341032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.716107 (E_RNA) where: Base-Base interactions energy: -408.948 where: short stacking energy: -171.764 Base-Backbone interact. energy: 1.701 local terms energy: -205.469745 where: bonds (distance) C4'-P energy: -35.927 bonds (distance) P-C4' energy: -31.164 flat angles C4'-P-C4' energy: -50.687 flat angles P-C4'-P energy: -37.657 tors. eta vs tors. theta energy: -50.034 Dist. restrs. and SS energy: 2.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -559.660629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.660629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.596149 (E_RNA) where: Base-Base interactions energy: -376.985 where: short stacking energy: -162.683 Base-Backbone interact. energy: -1.447 local terms energy: -184.163909 where: bonds (distance) C4'-P energy: -30.387 bonds (distance) P-C4' energy: -41.316 flat angles C4'-P-C4' energy: -36.389 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -50.995 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: 8 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -822.793518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.793518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.071146 (E_RNA) where: Base-Base interactions energy: -555.992 where: short stacking energy: -241.597 Base-Backbone interact. energy: -1.082 local terms energy: -265.996877 where: bonds (distance) C4'-P energy: -45.443 bonds (distance) P-C4' energy: -55.047 flat angles C4'-P-C4' energy: -51.397 flat angles P-C4'-P energy: -39.046 tors. eta vs tors. theta energy: -75.063 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -805.790457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.790457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.805333 (E_RNA) where: Base-Base interactions energy: -546.395 where: short stacking energy: -226.432 Base-Backbone interact. energy: -2.368 local terms energy: -258.042686 where: bonds (distance) C4'-P energy: -50.674 bonds (distance) P-C4' energy: -46.746 flat angles C4'-P-C4' energy: -56.617 flat angles P-C4'-P energy: -30.532 tors. eta vs tors. theta energy: -73.473 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -812.807238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.807238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.111453 (E_RNA) where: Base-Base interactions energy: -557.573 where: short stacking energy: -250.798 Base-Backbone interact. energy: -0.108 local terms energy: -256.431227 where: bonds (distance) C4'-P energy: -39.793 bonds (distance) P-C4' energy: -48.833 flat angles C4'-P-C4' energy: -53.368 flat angles P-C4'-P energy: -37.898 tors. eta vs tors. theta energy: -76.541 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: 4, replica: 3 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -758.204174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.204174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.155523 (E_RNA) where: Base-Base interactions energy: -523.767 where: short stacking energy: -223.095 Base-Backbone interact. energy: -0.147 local terms energy: -236.241452 where: bonds (distance) C4'-P energy: -39.402 bonds (distance) P-C4' energy: -49.381 flat angles C4'-P-C4' energy: -47.770 flat angles P-C4'-P energy: -34.948 tors. eta vs tors. theta energy: -64.741 Dist. restrs. and SS energy: 1.951 (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: 10 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -670.330703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.330703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.887410 (E_RNA) where: Base-Base interactions energy: -445.263 where: short stacking energy: -195.410 Base-Backbone interact. energy: -0.746 local terms energy: -226.879253 where: bonds (distance) C4'-P energy: -42.318 bonds (distance) P-C4' energy: -45.602 flat angles C4'-P-C4' energy: -50.740 flat angles P-C4'-P energy: -29.197 tors. eta vs tors. theta energy: -59.022 Dist. restrs. and SS energy: 2.557 (S_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: 375 Temperature: 1.150000 Total energy: -650.542456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.542456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.824775 (E_RNA) where: Base-Base interactions energy: -436.734 where: short stacking energy: -193.755 Base-Backbone interact. energy: -0.760 local terms energy: -215.331622 where: bonds (distance) C4'-P energy: -35.893 bonds (distance) P-C4' energy: -43.971 flat angles C4'-P-C4' energy: -45.615 flat angles P-C4'-P energy: -26.456 tors. eta vs tors. theta energy: -63.396 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: 7, replica: 7 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -633.935875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.935875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.498256 (E_RNA) where: Base-Base interactions energy: -415.681 where: short stacking energy: -188.917 Base-Backbone interact. energy: -1.269 local terms energy: -218.548357 where: bonds (distance) C4'-P energy: -29.812 bonds (distance) P-C4' energy: -51.115 flat angles C4'-P-C4' energy: -51.609 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -61.230 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: 8, replica: 1 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -618.250281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.250281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.968483 (E_RNA) where: Base-Base interactions energy: -407.268 where: short stacking energy: -172.324 Base-Backbone interact. energy: 0.855 local terms energy: -213.556078 where: bonds (distance) C4'-P energy: -44.160 bonds (distance) P-C4' energy: -43.403 flat angles C4'-P-C4' energy: -47.674 flat angles P-C4'-P energy: -33.911 tors. eta vs tors. theta energy: -44.409 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: 9, replica: 5 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -600.080598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.080598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.307527 (E_RNA) where: Base-Base interactions energy: -411.921 where: short stacking energy: -155.408 Base-Backbone interact. energy: -1.056 local terms energy: -189.330874 where: bonds (distance) C4'-P energy: -42.038 bonds (distance) P-C4' energy: -39.444 flat angles C4'-P-C4' energy: -39.923 flat angles P-C4'-P energy: -28.514 tors. eta vs tors. theta energy: -39.411 Dist. restrs. and SS energy: 2.227 (S_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: 375 Temperature: 1.350000 Total energy: -575.360142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.360142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.518317 (E_RNA) where: Base-Base interactions energy: -393.275 where: short stacking energy: -157.929 Base-Backbone interact. energy: -1.005 local terms energy: -181.237926 where: bonds (distance) C4'-P energy: -35.552 bonds (distance) P-C4' energy: -46.372 flat angles C4'-P-C4' energy: -40.319 flat angles P-C4'-P energy: -16.576 tors. eta vs tors. theta energy: -42.419 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -840.379511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.379511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.013198 (E_RNA) where: Base-Base interactions energy: -575.055 where: short stacking energy: -247.288 Base-Backbone interact. energy: -0.492 local terms energy: -265.466397 where: bonds (distance) C4'-P energy: -50.819 bonds (distance) P-C4' energy: -44.419 flat angles C4'-P-C4' energy: -59.379 flat angles P-C4'-P energy: -33.217 tors. eta vs tors. theta energy: -77.633 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -816.682949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.682949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.302904 (E_RNA) where: Base-Base interactions energy: -552.331 where: short stacking energy: -235.447 Base-Backbone interact. energy: -0.127 local terms energy: -267.845763 where: bonds (distance) C4'-P energy: -47.051 bonds (distance) P-C4' energy: -51.920 flat angles C4'-P-C4' energy: -55.489 flat angles P-C4'-P energy: -33.571 tors. eta vs tors. theta energy: -79.815 Dist. restrs. and SS energy: 3.620 (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: 2 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -771.792731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.792731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.223405 (E_RNA) where: Base-Base interactions energy: -536.932 where: short stacking energy: -226.167 Base-Backbone interact. energy: 0.410 local terms energy: -237.701778 where: bonds (distance) C4'-P energy: -45.317 bonds (distance) P-C4' energy: -42.650 flat angles C4'-P-C4' energy: -40.412 flat angles P-C4'-P energy: -37.981 tors. eta vs tors. theta energy: -71.342 Dist. restrs. and SS energy: 2.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -761.015928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.015928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.022147 (E_RNA) where: Base-Base interactions energy: -525.394 where: short stacking energy: -219.404 Base-Backbone interact. energy: -1.316 local terms energy: -236.312347 where: bonds (distance) C4'-P energy: -45.535 bonds (distance) P-C4' energy: -35.520 flat angles C4'-P-C4' energy: -56.882 flat angles P-C4'-P energy: -31.413 tors. eta vs tors. theta energy: -66.962 Dist. restrs. and SS energy: 2.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -670.897845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.897845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.410739 (E_RNA) where: Base-Base interactions energy: -447.467 where: short stacking energy: -189.082 Base-Backbone interact. energy: -0.221 local terms energy: -223.722533 where: bonds (distance) C4'-P energy: -45.258 bonds (distance) P-C4' energy: -42.973 flat angles C4'-P-C4' energy: -43.135 flat angles P-C4'-P energy: -29.561 tors. eta vs tors. theta energy: -62.795 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: 6, replica: 10 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -642.454300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.454300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.243220 (E_RNA) where: Base-Base interactions energy: -428.440 where: short stacking energy: -200.040 Base-Backbone interact. energy: -1.690 local terms energy: -214.113921 where: bonds (distance) C4'-P energy: -38.725 bonds (distance) P-C4' energy: -38.452 flat angles C4'-P-C4' energy: -47.419 flat angles P-C4'-P energy: -31.223 tors. eta vs tors. theta energy: -58.295 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: 7, replica: 7 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -628.216510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.216510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.073901 (E_RNA) where: Base-Base interactions energy: -410.666 where: short stacking energy: -177.248 Base-Backbone interact. energy: -0.200 local terms energy: -219.207985 where: bonds (distance) C4'-P energy: -35.128 bonds (distance) P-C4' energy: -51.099 flat angles C4'-P-C4' energy: -44.111 flat angles P-C4'-P energy: -31.831 tors. eta vs tors. theta energy: -57.038 Dist. restrs. and SS energy: 1.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -616.744613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.744613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.014972 (E_RNA) where: Base-Base interactions energy: -406.031 where: short stacking energy: -163.819 Base-Backbone interact. energy: 1.327 local terms energy: -213.310825 where: bonds (distance) C4'-P energy: -38.860 bonds (distance) P-C4' energy: -37.022 flat angles C4'-P-C4' energy: -46.331 flat angles P-C4'-P energy: -34.100 tors. eta vs tors. theta energy: -56.998 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: 9, replica: 5 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -602.228615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.228615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.642925 (E_RNA) where: Base-Base interactions energy: -398.274 where: short stacking energy: -168.939 Base-Backbone interact. energy: -1.112 local terms energy: -204.256937 where: bonds (distance) C4'-P energy: -31.882 bonds (distance) P-C4' energy: -44.184 flat angles C4'-P-C4' energy: -52.865 flat angles P-C4'-P energy: -29.882 tors. eta vs tors. theta energy: -45.444 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: 10, replica: 4 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -573.281028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.281028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.415728 (E_RNA) where: Base-Base interactions energy: -382.286 where: short stacking energy: -155.266 Base-Backbone interact. energy: -0.123 local terms energy: -192.006114 where: bonds (distance) C4'-P energy: -44.178 bonds (distance) P-C4' energy: -34.909 flat angles C4'-P-C4' energy: -38.315 flat angles P-C4'-P energy: -27.898 tors. eta vs tors. theta energy: -46.706 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -829.434942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.434942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.343631 (E_RNA) where: Base-Base interactions energy: -585.011 where: short stacking energy: -240.643 Base-Backbone interact. energy: -0.532 local terms energy: -244.800620 where: bonds (distance) C4'-P energy: -40.035 bonds (distance) P-C4' energy: -44.503 flat angles C4'-P-C4' energy: -52.874 flat angles P-C4'-P energy: -31.890 tors. eta vs tors. theta energy: -75.499 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: 2, replica: 9 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -825.085626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.085626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.980143 (E_RNA) where: Base-Base interactions energy: -573.015 where: short stacking energy: -237.515 Base-Backbone interact. energy: -0.174 local terms energy: -253.791627 where: bonds (distance) C4'-P energy: -47.745 bonds (distance) P-C4' energy: -47.727 flat angles C4'-P-C4' energy: -50.178 flat angles P-C4'-P energy: -33.952 tors. eta vs tors. theta energy: -74.190 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: 3, replica: 2 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -764.596507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.596507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.655825 (E_RNA) where: Base-Base interactions energy: -528.428 where: short stacking energy: -220.390 Base-Backbone interact. energy: -0.390 local terms energy: -237.837546 where: bonds (distance) C4'-P energy: -50.417 bonds (distance) P-C4' energy: -42.189 flat angles C4'-P-C4' energy: -45.168 flat angles P-C4'-P energy: -28.470 tors. eta vs tors. theta energy: -71.593 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: 4, replica: 3 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -732.997699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.997699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.998980 (E_RNA) where: Base-Base interactions energy: -495.640 where: short stacking energy: -209.572 Base-Backbone interact. energy: -0.443 local terms energy: -237.915937 where: bonds (distance) C4'-P energy: -53.280 bonds (distance) P-C4' energy: -43.188 flat angles C4'-P-C4' energy: -48.775 flat angles P-C4'-P energy: -31.017 tors. eta vs tors. theta energy: -61.656 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: 6 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -672.045037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.045037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.344226 (E_RNA) where: Base-Base interactions energy: -449.826 where: short stacking energy: -204.300 Base-Backbone interact. energy: 2.796 local terms energy: -226.313907 where: bonds (distance) C4'-P energy: -47.776 bonds (distance) P-C4' energy: -43.693 flat angles C4'-P-C4' energy: -45.185 flat angles P-C4'-P energy: -27.324 tors. eta vs tors. theta energy: -62.336 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -639.530055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.530055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.495388 (E_RNA) where: Base-Base interactions energy: -434.491 where: short stacking energy: -186.591 Base-Backbone interact. energy: -0.381 local terms energy: -205.623144 where: bonds (distance) C4'-P energy: -40.817 bonds (distance) P-C4' energy: -39.247 flat angles C4'-P-C4' energy: -51.267 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -56.154 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: 10 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -632.628566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.628566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.646636 (E_RNA) where: Base-Base interactions energy: -428.327 where: short stacking energy: -190.456 Base-Backbone interact. energy: -0.435 local terms energy: -206.884150 where: bonds (distance) C4'-P energy: -40.248 bonds (distance) P-C4' energy: -39.979 flat angles C4'-P-C4' energy: -47.576 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -54.839 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: 8, replica: 5 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -597.416973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.416973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.258476 (E_RNA) where: Base-Base interactions energy: -396.848 where: short stacking energy: -163.532 Base-Backbone interact. energy: -0.857 local terms energy: -202.553585 where: bonds (distance) C4'-P energy: -41.248 bonds (distance) P-C4' energy: -37.977 flat angles C4'-P-C4' energy: -39.868 flat angles P-C4'-P energy: -35.097 tors. eta vs tors. theta energy: -48.363 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: 9, replica: 1 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -587.712043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.712043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.353288 (E_RNA) where: Base-Base interactions energy: -398.064 where: short stacking energy: -159.186 Base-Backbone interact. energy: -0.486 local terms energy: -190.802710 where: bonds (distance) C4'-P energy: -33.284 bonds (distance) P-C4' energy: -42.221 flat angles C4'-P-C4' energy: -44.715 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -49.337 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: 10, replica: 4 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -592.256760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.256760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.933920 (E_RNA) where: Base-Base interactions energy: -400.692 where: short stacking energy: -170.669 Base-Backbone interact. energy: -1.161 local terms energy: -191.080734 where: bonds (distance) C4'-P energy: -40.967 bonds (distance) P-C4' energy: -34.166 flat angles C4'-P-C4' energy: -41.874 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -49.446 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: 1, replica: 8 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -838.122722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.122722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.020264 (E_RNA) where: Base-Base interactions energy: -583.692 where: short stacking energy: -248.618 Base-Backbone interact. energy: -0.765 local terms energy: -254.563956 where: bonds (distance) C4'-P energy: -42.816 bonds (distance) P-C4' energy: -42.718 flat angles C4'-P-C4' energy: -52.710 flat angles P-C4'-P energy: -41.631 tors. eta vs tors. theta energy: -74.688 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: 2, replica: 9 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -799.778057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.778057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.491769 (E_RNA) where: Base-Base interactions energy: -543.759 where: short stacking energy: -226.763 Base-Backbone interact. energy: -0.871 local terms energy: -255.862079 where: bonds (distance) C4'-P energy: -45.638 bonds (distance) P-C4' energy: -52.616 flat angles C4'-P-C4' energy: -51.776 flat angles P-C4'-P energy: -35.146 tors. eta vs tors. theta energy: -70.687 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -776.652743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.652743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.561278 (E_RNA) where: Base-Base interactions energy: -529.026 where: short stacking energy: -231.666 Base-Backbone interact. energy: -0.017 local terms energy: -249.518505 where: bonds (distance) C4'-P energy: -40.547 bonds (distance) P-C4' energy: -47.629 flat angles C4'-P-C4' energy: -51.951 flat angles P-C4'-P energy: -38.611 tors. eta vs tors. theta energy: -70.781 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: 3 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -753.824447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.824447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.586830 (E_RNA) where: Base-Base interactions energy: -520.577 where: short stacking energy: -214.302 Base-Backbone interact. energy: -1.144 local terms energy: -232.865726 where: bonds (distance) C4'-P energy: -45.842 bonds (distance) P-C4' energy: -48.293 flat angles C4'-P-C4' energy: -50.795 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -62.139 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: 6 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -653.928044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.928044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.246389 (E_RNA) where: Base-Base interactions energy: -427.061 where: short stacking energy: -196.266 Base-Backbone interact. energy: -1.325 local terms energy: -226.860185 where: bonds (distance) C4'-P energy: -42.547 bonds (distance) P-C4' energy: -46.118 flat angles C4'-P-C4' energy: -48.820 flat angles P-C4'-P energy: -28.852 tors. eta vs tors. theta energy: -60.523 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -636.995367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.995367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.314243 (E_RNA) where: Base-Base interactions energy: -433.209 where: short stacking energy: -178.720 Base-Backbone interact. energy: 0.059 local terms energy: -205.164202 where: bonds (distance) C4'-P energy: -44.689 bonds (distance) P-C4' energy: -42.675 flat angles C4'-P-C4' energy: -34.764 flat angles P-C4'-P energy: -29.307 tors. eta vs tors. theta energy: -53.729 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: 7, replica: 5 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -640.266722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.266722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.596222 (E_RNA) where: Base-Base interactions energy: -427.133 where: short stacking energy: -188.750 Base-Backbone interact. energy: 2.687 local terms energy: -219.150170 where: bonds (distance) C4'-P energy: -39.810 bonds (distance) P-C4' energy: -39.376 flat angles C4'-P-C4' energy: -44.915 flat angles P-C4'-P energy: -35.949 tors. eta vs tors. theta energy: -59.100 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: 8, replica: 10 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -615.634812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.634812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.900983 (E_RNA) where: Base-Base interactions energy: -411.421 where: short stacking energy: -176.535 Base-Backbone interact. energy: -0.251 local terms energy: -207.228945 where: bonds (distance) C4'-P energy: -39.899 bonds (distance) P-C4' energy: -37.700 flat angles C4'-P-C4' energy: -44.458 flat angles P-C4'-P energy: -37.064 tors. eta vs tors. theta energy: -48.109 Dist. restrs. and SS energy: 3.266 (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: 1 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -594.037528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.037528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.539519 (E_RNA) where: Base-Base interactions energy: -399.991 where: short stacking energy: -174.637 Base-Backbone interact. energy: 0.327 local terms energy: -196.875465 where: bonds (distance) C4'-P energy: -33.078 bonds (distance) P-C4' energy: -38.475 flat angles C4'-P-C4' energy: -49.206 flat angles P-C4'-P energy: -30.367 tors. eta vs tors. theta energy: -45.750 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: 10, replica: 4 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -567.664692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.664692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.042499 (E_RNA) where: Base-Base interactions energy: -392.925 where: short stacking energy: -164.390 Base-Backbone interact. energy: 3.520 local terms energy: -179.637876 where: bonds (distance) C4'-P energy: -32.836 bonds (distance) P-C4' energy: -45.086 flat angles C4'-P-C4' energy: -37.048 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -44.039 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: 1, replica: 8 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -817.894492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.894492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.015787 (E_RNA) where: Base-Base interactions energy: -554.655 where: short stacking energy: -231.858 Base-Backbone interact. energy: -1.384 local terms energy: -263.976387 where: bonds (distance) C4'-P energy: -49.197 bonds (distance) P-C4' energy: -51.505 flat angles C4'-P-C4' energy: -52.964 flat angles P-C4'-P energy: -37.022 tors. eta vs tors. theta energy: -73.289 Dist. restrs. and SS energy: 2.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -797.717532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.717532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.713324 (E_RNA) where: Base-Base interactions energy: -544.126 where: short stacking energy: -233.274 Base-Backbone interact. energy: -1.137 local terms energy: -253.450568 where: bonds (distance) C4'-P energy: -43.872 bonds (distance) P-C4' energy: -50.038 flat angles C4'-P-C4' energy: -49.645 flat angles P-C4'-P energy: -38.828 tors. eta vs tors. theta energy: -71.068 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -775.860924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.860924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.170563 (E_RNA) where: Base-Base interactions energy: -524.708 where: short stacking energy: -223.491 Base-Backbone interact. energy: -0.721 local terms energy: -251.741712 where: bonds (distance) C4'-P energy: -47.957 bonds (distance) P-C4' energy: -43.940 flat angles C4'-P-C4' energy: -52.456 flat angles P-C4'-P energy: -37.327 tors. eta vs tors. theta energy: -70.063 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: 4, replica: 3 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -749.025183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.025183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.172050 (E_RNA) where: Base-Base interactions energy: -512.070 where: short stacking energy: -214.036 Base-Backbone interact. energy: -0.616 local terms energy: -238.485596 where: bonds (distance) C4'-P energy: -46.144 bonds (distance) P-C4' energy: -51.280 flat angles C4'-P-C4' energy: -51.556 flat angles P-C4'-P energy: -28.022 tors. eta vs tors. theta energy: -61.484 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: 5, replica: 6 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -666.884251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.884251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.431615 (E_RNA) where: Base-Base interactions energy: -433.856 where: short stacking energy: -191.716 Base-Backbone interact. energy: 0.152 local terms energy: -233.727197 where: bonds (distance) C4'-P energy: -41.795 bonds (distance) P-C4' energy: -44.661 flat angles C4'-P-C4' energy: -51.827 flat angles P-C4'-P energy: -40.435 tors. eta vs tors. theta energy: -55.009 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -640.816164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.816164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.764016 (E_RNA) where: Base-Base interactions energy: -437.207 where: short stacking energy: -191.762 Base-Backbone interact. energy: -1.002 local terms energy: -204.555750 where: bonds (distance) C4'-P energy: -30.741 bonds (distance) P-C4' energy: -41.060 flat angles C4'-P-C4' energy: -47.755 flat angles P-C4'-P energy: -26.463 tors. eta vs tors. theta energy: -58.538 Dist. restrs. and SS energy: 1.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -624.504576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.504576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.090652 (E_RNA) where: Base-Base interactions energy: -432.101 where: short stacking energy: -197.669 Base-Backbone interact. energy: 5.105 local terms energy: -199.094512 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -46.718 flat angles C4'-P-C4' energy: -40.664 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -57.754 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: 1 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -611.402709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.402709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.078196 (E_RNA) where: Base-Base interactions energy: -421.293 where: short stacking energy: -184.480 Base-Backbone interact. energy: -0.757 local terms energy: -192.028492 where: bonds (distance) C4'-P energy: -36.360 bonds (distance) P-C4' energy: -35.592 flat angles C4'-P-C4' energy: -51.094 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -50.489 Dist. restrs. and SS energy: 2.675 (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: 10 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -581.125437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.125437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.818157 (E_RNA) where: Base-Base interactions energy: -403.942 where: short stacking energy: -174.309 Base-Backbone interact. energy: -1.183 local terms energy: -176.693254 where: bonds (distance) C4'-P energy: -32.645 bonds (distance) P-C4' energy: -29.714 flat angles C4'-P-C4' energy: -39.158 flat angles P-C4'-P energy: -25.656 tors. eta vs tors. theta energy: -49.520 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -574.699934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.699934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.380710 (E_RNA) where: Base-Base interactions energy: -380.129 where: short stacking energy: -162.629 Base-Backbone interact. energy: -0.567 local terms energy: -196.684118 where: bonds (distance) C4'-P energy: -33.958 bonds (distance) P-C4' energy: -47.369 flat angles C4'-P-C4' energy: -40.318 flat angles P-C4'-P energy: -29.394 tors. eta vs tors. theta energy: -45.645 Dist. restrs. and SS energy: 2.681 (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: 9 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -818.219350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.219350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.155180 (E_RNA) where: Base-Base interactions energy: -550.577 where: short stacking energy: -227.913 Base-Backbone interact. energy: -0.931 local terms energy: -267.646349 where: bonds (distance) C4'-P energy: -53.622 bonds (distance) P-C4' energy: -50.317 flat angles C4'-P-C4' energy: -56.702 flat angles P-C4'-P energy: -34.289 tors. eta vs tors. theta energy: -72.716 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: 2, replica: 8 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -790.628006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.628006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.433649 (E_RNA) where: Base-Base interactions energy: -549.691 where: short stacking energy: -235.253 Base-Backbone interact. energy: -0.306 local terms energy: -241.436836 where: bonds (distance) C4'-P energy: -38.786 bonds (distance) P-C4' energy: -40.447 flat angles C4'-P-C4' energy: -53.186 flat angles P-C4'-P energy: -35.732 tors. eta vs tors. theta energy: -73.286 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -787.514575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.514575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.092802 (E_RNA) where: Base-Base interactions energy: -541.117 where: short stacking energy: -233.715 Base-Backbone interact. energy: -0.818 local terms energy: -247.157749 where: bonds (distance) C4'-P energy: -36.797 bonds (distance) P-C4' energy: -44.311 flat angles C4'-P-C4' energy: -53.813 flat angles P-C4'-P energy: -35.605 tors. eta vs tors. theta energy: -76.631 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: 4, replica: 3 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -776.479646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.479646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.232222 (E_RNA) where: Base-Base interactions energy: -548.515 where: short stacking energy: -225.317 Base-Backbone interact. energy: -1.017 local terms energy: -227.700661 where: bonds (distance) C4'-P energy: -43.531 bonds (distance) P-C4' energy: -41.637 flat angles C4'-P-C4' energy: -46.991 flat angles P-C4'-P energy: -35.181 tors. eta vs tors. theta energy: -60.361 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: 5, replica: 6 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -694.571188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.571188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.099257 (E_RNA) where: Base-Base interactions energy: -462.477 where: short stacking energy: -203.859 Base-Backbone interact. energy: -0.116 local terms energy: -234.506585 where: bonds (distance) C4'-P energy: -37.070 bonds (distance) P-C4' energy: -46.661 flat angles C4'-P-C4' energy: -44.127 flat angles P-C4'-P energy: -35.307 tors. eta vs tors. theta energy: -71.342 Dist. restrs. and SS energy: 2.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -643.379947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.379947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.195168 (E_RNA) where: Base-Base interactions energy: -419.798 where: short stacking energy: -187.861 Base-Backbone interact. energy: -0.891 local terms energy: -223.506690 where: bonds (distance) C4'-P energy: -45.774 bonds (distance) P-C4' energy: -43.060 flat angles C4'-P-C4' energy: -47.974 flat angles P-C4'-P energy: -29.023 tors. eta vs tors. theta energy: -57.676 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: 7, replica: 7 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -632.893668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.893668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.014009 (E_RNA) where: Base-Base interactions energy: -464.106 where: short stacking energy: -181.542 Base-Backbone interact. energy: 0.799 local terms energy: -170.706878 where: bonds (distance) C4'-P energy: -30.856 bonds (distance) P-C4' energy: -32.476 flat angles C4'-P-C4' energy: -38.054 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -47.142 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -608.795465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.795465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.997433 (E_RNA) where: Base-Base interactions energy: -421.127 where: short stacking energy: -189.734 Base-Backbone interact. energy: 0.300 local terms energy: -190.170833 where: bonds (distance) C4'-P energy: -43.687 bonds (distance) P-C4' energy: -33.084 flat angles C4'-P-C4' energy: -47.496 flat angles P-C4'-P energy: -11.553 tors. eta vs tors. theta energy: -54.351 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: 9, replica: 4 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -589.694677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.694677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.482333 (E_RNA) where: Base-Base interactions energy: -393.992 where: short stacking energy: -167.902 Base-Backbone interact. energy: -0.236 local terms energy: -196.253745 where: bonds (distance) C4'-P energy: -43.782 bonds (distance) P-C4' energy: -30.602 flat angles C4'-P-C4' energy: -47.745 flat angles P-C4'-P energy: -27.196 tors. eta vs tors. theta energy: -46.928 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: 10, replica: 10 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -575.136599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.136599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.148005 (E_RNA) where: Base-Base interactions energy: -386.608 where: short stacking energy: -146.487 Base-Backbone interact. energy: -0.952 local terms energy: -188.587413 where: bonds (distance) C4'-P energy: -32.044 bonds (distance) P-C4' energy: -40.434 flat angles C4'-P-C4' energy: -48.369 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -42.635 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: 1, replica: 9 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -816.592175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.592175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.491189 (E_RNA) where: Base-Base interactions energy: -555.240 where: short stacking energy: -225.014 Base-Backbone interact. energy: -1.283 local terms energy: -260.968644 where: bonds (distance) C4'-P energy: -43.534 bonds (distance) P-C4' energy: -44.919 flat angles C4'-P-C4' energy: -53.007 flat angles P-C4'-P energy: -40.571 tors. eta vs tors. theta energy: -78.938 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: 2, replica: 2 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -794.674304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.674304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.108835 (E_RNA) where: Base-Base interactions energy: -536.479 where: short stacking energy: -228.879 Base-Backbone interact. energy: -0.833 local terms energy: -258.796826 where: bonds (distance) C4'-P energy: -46.056 bonds (distance) P-C4' energy: -43.661 flat angles C4'-P-C4' energy: -56.797 flat angles P-C4'-P energy: -43.684 tors. eta vs tors. theta energy: -68.598 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: 3, replica: 8 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -778.957108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.957108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.953978 (E_RNA) where: Base-Base interactions energy: -532.042 where: short stacking energy: -229.995 Base-Backbone interact. energy: -0.319 local terms energy: -248.592300 where: bonds (distance) C4'-P energy: -41.878 bonds (distance) P-C4' energy: -47.995 flat angles C4'-P-C4' energy: -50.545 flat angles P-C4'-P energy: -32.727 tors. eta vs tors. theta energy: -75.448 Dist. restrs. and SS energy: 1.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -757.905012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.905012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.797011 (E_RNA) where: Base-Base interactions energy: -527.928 where: short stacking energy: -213.381 Base-Backbone interact. energy: 0.280 local terms energy: -231.149065 where: bonds (distance) C4'-P energy: -47.814 bonds (distance) P-C4' energy: -47.334 flat angles C4'-P-C4' energy: -44.231 flat angles P-C4'-P energy: -30.486 tors. eta vs tors. theta energy: -61.284 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -664.312277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.312277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.795033 (E_RNA) where: Base-Base interactions energy: -431.109 where: short stacking energy: -182.782 Base-Backbone interact. energy: -0.081 local terms energy: -234.605269 where: bonds (distance) C4'-P energy: -50.062 bonds (distance) P-C4' energy: -45.577 flat angles C4'-P-C4' energy: -52.579 flat angles P-C4'-P energy: -37.667 tors. eta vs tors. theta energy: -48.722 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: 6, replica: 5 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -660.506717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.506717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.256683 (E_RNA) where: Base-Base interactions energy: -447.857 where: short stacking energy: -191.565 Base-Backbone interact. energy: -0.912 local terms energy: -212.486792 where: bonds (distance) C4'-P energy: -48.278 bonds (distance) P-C4' energy: -43.153 flat angles C4'-P-C4' energy: -41.441 flat angles P-C4'-P energy: -26.400 tors. eta vs tors. theta energy: -53.215 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -619.577325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.577325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.462692 (E_RNA) where: Base-Base interactions energy: -400.937 where: short stacking energy: -177.079 Base-Backbone interact. energy: -0.454 local terms energy: -220.072376 where: bonds (distance) C4'-P energy: -45.669 bonds (distance) P-C4' energy: -41.533 flat angles C4'-P-C4' energy: -46.363 flat angles P-C4'-P energy: -32.300 tors. eta vs tors. theta energy: -54.208 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: 8, replica: 4 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -633.354959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.354959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.506651 (E_RNA) where: Base-Base interactions energy: -418.788 where: short stacking energy: -183.488 Base-Backbone interact. energy: 1.460 local terms energy: -217.178958 where: bonds (distance) C4'-P energy: -40.856 bonds (distance) P-C4' energy: -42.950 flat angles C4'-P-C4' energy: -45.182 flat angles P-C4'-P energy: -30.922 tors. eta vs tors. theta energy: -57.270 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: 1 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -616.618284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.618284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.348580 (E_RNA) where: Base-Base interactions energy: -405.816 where: short stacking energy: -176.007 Base-Backbone interact. energy: -0.174 local terms energy: -213.358943 where: bonds (distance) C4'-P energy: -29.362 bonds (distance) P-C4' energy: -42.414 flat angles C4'-P-C4' energy: -46.842 flat angles P-C4'-P energy: -35.223 tors. eta vs tors. theta energy: -59.518 Dist. restrs. and SS energy: 2.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -578.226717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.226717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.699299 (E_RNA) where: Base-Base interactions energy: -394.088 where: short stacking energy: -167.788 Base-Backbone interact. energy: -1.034 local terms energy: -186.577515 where: bonds (distance) C4'-P energy: -32.885 bonds (distance) P-C4' energy: -34.070 flat angles C4'-P-C4' energy: -42.652 flat angles P-C4'-P energy: -28.218 tors. eta vs tors. theta energy: -48.752 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: 1, replica: 9 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -820.237277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.237277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.088198 (E_RNA) where: Base-Base interactions energy: -564.827 where: short stacking energy: -238.829 Base-Backbone interact. energy: -1.224 local terms energy: -256.036957 where: bonds (distance) C4'-P energy: -49.177 bonds (distance) P-C4' energy: -51.567 flat angles C4'-P-C4' energy: -53.274 flat angles P-C4'-P energy: -32.339 tors. eta vs tors. theta energy: -69.679 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: 2, replica: 2 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -811.478208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.478208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.006519 (E_RNA) where: Base-Base interactions energy: -563.660 where: short stacking energy: -235.023 Base-Backbone interact. energy: -1.780 local terms energy: -247.566930 where: bonds (distance) C4'-P energy: -38.290 bonds (distance) P-C4' energy: -49.811 flat angles C4'-P-C4' energy: -49.064 flat angles P-C4'-P energy: -34.588 tors. eta vs tors. theta energy: -75.814 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: 3, replica: 3 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -792.620792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.620792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.895682 (E_RNA) where: Base-Base interactions energy: -547.496 where: short stacking energy: -229.655 Base-Backbone interact. energy: -0.878 local terms energy: -244.521661 where: bonds (distance) C4'-P energy: -46.241 bonds (distance) P-C4' energy: -43.567 flat angles C4'-P-C4' energy: -55.088 flat angles P-C4'-P energy: -33.518 tors. eta vs tors. theta energy: -66.108 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: 4, replica: 8 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -758.633552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.633552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.547437 (E_RNA) where: Base-Base interactions energy: -519.870 where: short stacking energy: -202.978 Base-Backbone interact. energy: -0.032 local terms energy: -239.645157 where: bonds (distance) C4'-P energy: -41.844 bonds (distance) P-C4' energy: -43.110 flat angles C4'-P-C4' energy: -51.446 flat angles P-C4'-P energy: -34.136 tors. eta vs tors. theta energy: -69.109 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: 5, replica: 5 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -676.860411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.860411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.014947 (E_RNA) where: Base-Base interactions energy: -454.549 where: short stacking energy: -185.317 Base-Backbone interact. energy: -0.884 local terms energy: -222.581598 where: bonds (distance) C4'-P energy: -34.257 bonds (distance) P-C4' energy: -44.370 flat angles C4'-P-C4' energy: -50.278 flat angles P-C4'-P energy: -29.287 tors. eta vs tors. theta energy: -64.390 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: 6, replica: 6 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -634.771609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.771609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.994065 (E_RNA) where: Base-Base interactions energy: -420.522 where: short stacking energy: -190.874 Base-Backbone interact. energy: -1.515 local terms energy: -213.957634 where: bonds (distance) C4'-P energy: -36.399 bonds (distance) P-C4' energy: -42.911 flat angles C4'-P-C4' energy: -49.346 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -59.999 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: 4 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -627.717091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.717091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.532051 (E_RNA) where: Base-Base interactions energy: -422.064 where: short stacking energy: -164.257 Base-Backbone interact. energy: 3.111 local terms energy: -210.579700 where: bonds (distance) C4'-P energy: -42.019 bonds (distance) P-C4' energy: -40.047 flat angles C4'-P-C4' energy: -54.445 flat angles P-C4'-P energy: -29.610 tors. eta vs tors. theta energy: -44.459 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: 8, replica: 7 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -619.268933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.268933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.629917 (E_RNA) where: Base-Base interactions energy: -403.662 where: short stacking energy: -163.274 Base-Backbone interact. energy: -0.662 local terms energy: -216.306104 where: bonds (distance) C4'-P energy: -43.886 bonds (distance) P-C4' energy: -48.357 flat angles C4'-P-C4' energy: -41.835 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -56.757 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: 1 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -575.639362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.639362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.131475 (E_RNA) where: Base-Base interactions energy: -385.123 where: short stacking energy: -153.689 Base-Backbone interact. energy: -0.436 local terms energy: -190.572886 where: bonds (distance) C4'-P energy: -41.719 bonds (distance) P-C4' energy: -43.364 flat angles C4'-P-C4' energy: -41.379 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -42.953 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: 10, replica: 10 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -571.387768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.387768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.388193 (E_RNA) where: Base-Base interactions energy: -398.671 where: short stacking energy: -165.037 Base-Backbone interact. energy: -0.058 local terms energy: -173.660173 where: bonds (distance) C4'-P energy: -36.663 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -40.329 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -43.616 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: 1, replica: 9 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -813.435223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.435223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.305369 (E_RNA) where: Base-Base interactions energy: -557.138 where: short stacking energy: -235.441 Base-Backbone interact. energy: -1.332 local terms energy: -255.834922 where: bonds (distance) C4'-P energy: -38.731 bonds (distance) P-C4' energy: -49.103 flat angles C4'-P-C4' energy: -57.673 flat angles P-C4'-P energy: -38.360 tors. eta vs tors. theta energy: -71.968 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -815.458038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.458038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.085476 (E_RNA) where: Base-Base interactions energy: -557.994 where: short stacking energy: -252.238 Base-Backbone interact. energy: 0.155 local terms energy: -260.246601 where: bonds (distance) C4'-P energy: -45.746 bonds (distance) P-C4' energy: -41.849 flat angles C4'-P-C4' energy: -53.520 flat angles P-C4'-P energy: -36.897 tors. eta vs tors. theta energy: -82.235 Dist. restrs. and SS energy: 2.627 (S_DIST_RNA) chem. 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: -787.474905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.474905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.021870 (E_RNA) where: Base-Base interactions energy: -562.008 where: short stacking energy: -232.482 Base-Backbone interact. energy: -0.807 local terms energy: -226.207531 where: bonds (distance) C4'-P energy: -33.357 bonds (distance) P-C4' energy: -45.665 flat angles C4'-P-C4' energy: -54.446 flat angles P-C4'-P energy: -28.358 tors. eta vs tors. theta energy: -64.381 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: 8 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -759.248354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.248354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.667573 (E_RNA) where: Base-Base interactions energy: -521.605 where: short stacking energy: -231.785 Base-Backbone interact. energy: -0.357 local terms energy: -238.705412 where: bonds (distance) C4'-P energy: -39.880 bonds (distance) P-C4' energy: -42.734 flat angles C4'-P-C4' energy: -51.852 flat angles P-C4'-P energy: -30.664 tors. eta vs tors. theta energy: -73.575 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: 5, replica: 5 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -711.434273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.434273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.974930 (E_RNA) where: Base-Base interactions energy: -483.923 where: short stacking energy: -202.090 Base-Backbone interact. energy: -1.253 local terms energy: -227.799283 where: bonds (distance) C4'-P energy: -38.415 bonds (distance) P-C4' energy: -39.660 flat angles C4'-P-C4' energy: -47.569 flat angles P-C4'-P energy: -35.063 tors. eta vs tors. theta energy: -67.093 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: 6, replica: 4 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -673.379995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.379995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.103001 (E_RNA) where: Base-Base interactions energy: -451.154 where: short stacking energy: -192.625 Base-Backbone interact. energy: -0.675 local terms energy: -222.273643 where: bonds (distance) C4'-P energy: -38.404 bonds (distance) P-C4' energy: -50.113 flat angles C4'-P-C4' energy: -56.081 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -55.364 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: 6 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -623.862752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.862752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.415753 (E_RNA) where: Base-Base interactions energy: -402.698 where: short stacking energy: -175.623 Base-Backbone interact. energy: -0.212 local terms energy: -222.506057 where: bonds (distance) C4'-P energy: -39.202 bonds (distance) P-C4' energy: -38.689 flat angles C4'-P-C4' energy: -52.031 flat angles P-C4'-P energy: -43.363 tors. eta vs tors. theta energy: -49.221 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: 7 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -618.117173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.117173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.023681 (E_RNA) where: Base-Base interactions energy: -408.026 where: short stacking energy: -179.336 Base-Backbone interact. energy: -0.563 local terms energy: -211.434505 where: bonds (distance) C4'-P energy: -40.899 bonds (distance) P-C4' energy: -47.376 flat angles C4'-P-C4' energy: -38.766 flat angles P-C4'-P energy: -27.972 tors. eta vs tors. theta energy: -56.421 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: 9, replica: 1 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -581.014269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.014269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.005687 (E_RNA) where: Base-Base interactions energy: -390.817 where: short stacking energy: -164.532 Base-Backbone interact. energy: -0.402 local terms energy: -190.786183 where: bonds (distance) C4'-P energy: -41.181 bonds (distance) P-C4' energy: -39.395 flat angles C4'-P-C4' energy: -38.988 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -47.050 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: 10 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -572.944952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.944952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.444155 (E_RNA) where: Base-Base interactions energy: -380.722 where: short stacking energy: -160.365 Base-Backbone interact. energy: 2.681 local terms energy: -196.403086 where: bonds (distance) C4'-P energy: -41.091 bonds (distance) P-C4' energy: -37.564 flat angles C4'-P-C4' energy: -45.349 flat angles P-C4'-P energy: -29.407 tors. eta vs tors. theta energy: -42.992 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: 1, replica: 2 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -827.086610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.086610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.561921 (E_RNA) where: Base-Base interactions energy: -561.663 where: short stacking energy: -238.223 Base-Backbone interact. energy: -0.909 local terms energy: -265.989937 where: bonds (distance) C4'-P energy: -44.846 bonds (distance) P-C4' energy: -49.144 flat angles C4'-P-C4' energy: -52.759 flat angles P-C4'-P energy: -39.881 tors. eta vs tors. theta energy: -79.360 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: 2, replica: 9 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -795.890038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.890038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.510743 (E_RNA) where: Base-Base interactions energy: -544.087 where: short stacking energy: -232.446 Base-Backbone interact. energy: -0.227 local terms energy: -252.196693 where: bonds (distance) C4'-P energy: -51.717 bonds (distance) P-C4' energy: -47.285 flat angles C4'-P-C4' energy: -54.139 flat angles P-C4'-P energy: -26.885 tors. eta vs tors. theta energy: -72.170 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: 3, replica: 3 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -787.221533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.221533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.034440 (E_RNA) where: Base-Base interactions energy: -550.170 where: short stacking energy: -219.366 Base-Backbone interact. energy: -1.950 local terms energy: -235.914623 where: bonds (distance) C4'-P energy: -45.132 bonds (distance) P-C4' energy: -44.868 flat angles C4'-P-C4' energy: -53.050 flat angles P-C4'-P energy: -31.675 tors. eta vs tors. theta energy: -61.190 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: 4, replica: 8 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -762.437933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.437933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.984033 (E_RNA) where: Base-Base interactions energy: -518.123 where: short stacking energy: -203.238 Base-Backbone interact. energy: -0.990 local terms energy: -243.870331 where: bonds (distance) C4'-P energy: -46.150 bonds (distance) P-C4' energy: -45.384 flat angles C4'-P-C4' energy: -54.440 flat angles P-C4'-P energy: -32.714 tors. eta vs tors. theta energy: -65.182 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -724.103162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.103162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.779000 (E_RNA) where: Base-Base interactions energy: -497.055 where: short stacking energy: -211.928 Base-Backbone interact. energy: -0.353 local terms energy: -229.370519 where: bonds (distance) C4'-P energy: -44.637 bonds (distance) P-C4' energy: -35.242 flat angles C4'-P-C4' energy: -49.593 flat angles P-C4'-P energy: -36.208 tors. eta vs tors. theta energy: -63.691 Dist. restrs. and SS energy: 2.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -659.595992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.595992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.902717 (E_RNA) where: Base-Base interactions energy: -451.339 where: short stacking energy: -195.012 Base-Backbone interact. energy: -0.786 local terms energy: -208.777738 where: bonds (distance) C4'-P energy: -38.173 bonds (distance) P-C4' energy: -40.236 flat angles C4'-P-C4' energy: -40.413 flat angles P-C4'-P energy: -34.287 tors. eta vs tors. theta energy: -55.668 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: 6 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -623.409570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.409570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.010860 (E_RNA) where: Base-Base interactions energy: -413.948 where: short stacking energy: -186.352 Base-Backbone interact. energy: -0.499 local terms energy: -210.563983 where: bonds (distance) C4'-P energy: -38.811 bonds (distance) P-C4' energy: -35.908 flat angles C4'-P-C4' energy: -53.966 flat angles P-C4'-P energy: -32.398 tors. eta vs tors. theta energy: -49.482 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: 8, replica: 7 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -598.608301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.608301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.299590 (E_RNA) where: Base-Base interactions energy: -394.827 where: short stacking energy: -177.529 Base-Backbone interact. energy: 0.573 local terms energy: -206.045653 where: bonds (distance) C4'-P energy: -37.051 bonds (distance) P-C4' energy: -33.923 flat angles C4'-P-C4' energy: -51.290 flat angles P-C4'-P energy: -32.686 tors. eta vs tors. theta energy: -51.095 Dist. restrs. and SS energy: 1.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -603.824588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.824588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.086698 (E_RNA) where: Base-Base interactions energy: -408.657 where: short stacking energy: -164.524 Base-Backbone interact. energy: -0.341 local terms energy: -195.089162 where: bonds (distance) C4'-P energy: -34.558 bonds (distance) P-C4' energy: -43.760 flat angles C4'-P-C4' energy: -42.494 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -50.373 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: 10, replica: 1 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -585.756916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.756916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.682040 (E_RNA) where: Base-Base interactions energy: -400.653 where: short stacking energy: -161.547 Base-Backbone interact. energy: -0.099 local terms energy: -186.930413 where: bonds (distance) C4'-P energy: -38.120 bonds (distance) P-C4' energy: -34.122 flat angles C4'-P-C4' energy: -46.218 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -44.492 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: 2 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -827.299033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.299033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.101208 (E_RNA) where: Base-Base interactions energy: -567.515 where: short stacking energy: -249.587 Base-Backbone interact. energy: -0.014 local terms energy: -260.571982 where: bonds (distance) C4'-P energy: -48.444 bonds (distance) P-C4' energy: -49.596 flat angles C4'-P-C4' energy: -55.498 flat angles P-C4'-P energy: -32.543 tors. eta vs tors. theta energy: -74.492 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -793.415873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.415873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.896927 (E_RNA) where: Base-Base interactions energy: -548.731 where: short stacking energy: -230.142 Base-Backbone interact. energy: 0.359 local terms energy: -247.524520 where: bonds (distance) C4'-P energy: -42.397 bonds (distance) P-C4' energy: -47.477 flat angles C4'-P-C4' energy: -54.491 flat angles P-C4'-P energy: -34.034 tors. eta vs tors. theta energy: -69.125 Dist. restrs. and SS energy: 2.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -781.937857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.937857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.829085 (E_RNA) where: Base-Base interactions energy: -552.944 where: short stacking energy: -237.187 Base-Backbone interact. energy: -1.460 local terms energy: -228.425078 where: bonds (distance) C4'-P energy: -36.543 bonds (distance) P-C4' energy: -41.335 flat angles C4'-P-C4' energy: -49.597 flat angles P-C4'-P energy: -30.469 tors. eta vs tors. theta energy: -70.482 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: 4, replica: 5 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -762.173077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.173077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.216567 (E_RNA) where: Base-Base interactions energy: -522.310 where: short stacking energy: -208.530 Base-Backbone interact. energy: -1.811 local terms energy: -239.094782 where: bonds (distance) C4'-P energy: -46.307 bonds (distance) P-C4' energy: -43.941 flat angles C4'-P-C4' energy: -49.734 flat angles P-C4'-P energy: -34.573 tors. eta vs tors. theta energy: -64.541 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: 8 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -713.336551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.336551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.806612 (E_RNA) where: Base-Base interactions energy: -479.097 where: short stacking energy: -194.525 Base-Backbone interact. energy: 1.145 local terms energy: -236.854693 where: bonds (distance) C4'-P energy: -47.492 bonds (distance) P-C4' energy: -40.450 flat angles C4'-P-C4' energy: -47.252 flat angles P-C4'-P energy: -34.673 tors. eta vs tors. theta energy: -66.987 Dist. restrs. and SS energy: 1.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -653.121773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.121773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.896601 (E_RNA) where: Base-Base interactions energy: -424.191 where: short stacking energy: -190.788 Base-Backbone interact. energy: -0.553 local terms energy: -231.152413 where: bonds (distance) C4'-P energy: -48.929 bonds (distance) P-C4' energy: -49.858 flat angles C4'-P-C4' energy: -44.228 flat angles P-C4'-P energy: -31.476 tors. eta vs tors. theta energy: -56.662 Dist. restrs. and SS energy: 2.775 (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: 6 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -619.351619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.351619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.206625 (E_RNA) where: Base-Base interactions energy: -413.800 where: short stacking energy: -184.804 Base-Backbone interact. energy: -1.005 local terms energy: -205.401143 where: bonds (distance) C4'-P energy: -37.844 bonds (distance) P-C4' energy: -43.454 flat angles C4'-P-C4' energy: -42.367 flat angles P-C4'-P energy: -30.631 tors. eta vs tors. theta energy: -51.104 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: 10 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -600.148781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.148781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.856023 (E_RNA) where: Base-Base interactions energy: -413.610 where: short stacking energy: -180.898 Base-Backbone interact. energy: 1.122 local terms energy: -188.368590 where: bonds (distance) C4'-P energy: -33.253 bonds (distance) P-C4' energy: -38.551 flat angles C4'-P-C4' energy: -40.126 flat angles P-C4'-P energy: -30.728 tors. eta vs tors. theta energy: -45.710 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -627.962934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.962934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.730786 (E_RNA) where: Base-Base interactions energy: -427.671 where: short stacking energy: -187.775 Base-Backbone interact. energy: -0.529 local terms energy: -201.531003 where: bonds (distance) C4'-P energy: -37.825 bonds (distance) P-C4' energy: -36.494 flat angles C4'-P-C4' energy: -52.318 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -54.032 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: 10, replica: 1 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -590.853653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.853653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.446859 (E_RNA) where: Base-Base interactions energy: -396.511 where: short stacking energy: -163.778 Base-Backbone interact. energy: -0.556 local terms energy: -195.379749 where: bonds (distance) C4'-P energy: -36.605 bonds (distance) P-C4' energy: -40.317 flat angles C4'-P-C4' energy: -45.014 flat angles P-C4'-P energy: -28.560 tors. eta vs tors. theta energy: -44.885 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: 1, replica: 2 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -814.650453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.650453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.834469 (E_RNA) where: Base-Base interactions energy: -560.822 where: short stacking energy: -222.256 Base-Backbone interact. energy: -1.935 local terms energy: -252.077862 where: bonds (distance) C4'-P energy: -39.471 bonds (distance) P-C4' energy: -46.833 flat angles C4'-P-C4' energy: -52.855 flat angles P-C4'-P energy: -38.194 tors. eta vs tors. theta energy: -74.724 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -789.356594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.356594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.687276 (E_RNA) where: Base-Base interactions energy: -534.339 where: short stacking energy: -210.205 Base-Backbone interact. energy: -0.654 local terms energy: -254.693809 where: bonds (distance) C4'-P energy: -55.200 bonds (distance) P-C4' energy: -47.836 flat angles C4'-P-C4' energy: -46.993 flat angles P-C4'-P energy: -39.671 tors. eta vs tors. theta energy: -64.995 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: 5 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -784.054748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.054748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.040666 (E_RNA) where: Base-Base interactions energy: -544.683 where: short stacking energy: -232.592 Base-Backbone interact. energy: 3.647 local terms energy: -244.004835 where: bonds (distance) C4'-P energy: -43.318 bonds (distance) P-C4' energy: -46.027 flat angles C4'-P-C4' energy: -49.795 flat angles P-C4'-P energy: -35.611 tors. eta vs tors. theta energy: -69.254 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: 4, replica: 3 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -784.375958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.375958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.913018 (E_RNA) where: Base-Base interactions energy: -542.123 where: short stacking energy: -210.410 Base-Backbone interact. energy: -0.210 local terms energy: -244.580287 where: bonds (distance) C4'-P energy: -40.022 bonds (distance) P-C4' energy: -39.461 flat angles C4'-P-C4' energy: -50.074 flat angles P-C4'-P energy: -41.713 tors. eta vs tors. theta energy: -73.309 Dist. restrs. and SS energy: 2.537 (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: 386 Temperature: 1.100000 Total energy: -683.183335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.183335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.734491 (E_RNA) where: Base-Base interactions energy: -459.986 where: short stacking energy: -207.504 Base-Backbone interact. energy: -1.408 local terms energy: -223.340189 where: bonds (distance) C4'-P energy: -43.964 bonds (distance) P-C4' energy: -39.447 flat angles C4'-P-C4' energy: -50.110 flat angles P-C4'-P energy: -28.456 tors. eta vs tors. theta energy: -61.364 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: 4 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -642.387065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.387065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.691270 (E_RNA) where: Base-Base interactions energy: -424.108 where: short stacking energy: -193.545 Base-Backbone interact. energy: -1.173 local terms energy: -218.411205 where: bonds (distance) C4'-P energy: -51.656 bonds (distance) P-C4' energy: -36.708 flat angles C4'-P-C4' energy: -50.310 flat angles P-C4'-P energy: -31.849 tors. eta vs tors. theta energy: -47.889 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: 7, replica: 6 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -639.424162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.424162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.293167 (E_RNA) where: Base-Base interactions energy: -421.317 where: short stacking energy: -176.049 Base-Backbone interact. energy: 0.351 local terms energy: -219.327056 where: bonds (distance) C4'-P energy: -42.464 bonds (distance) P-C4' energy: -45.271 flat angles C4'-P-C4' energy: -52.128 flat angles P-C4'-P energy: -31.648 tors. eta vs tors. theta energy: -47.816 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: 8, replica: 10 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -603.957410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.957410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.820701 (E_RNA) where: Base-Base interactions energy: -417.110 where: short stacking energy: -189.602 Base-Backbone interact. energy: -0.113 local terms energy: -187.597369 where: bonds (distance) C4'-P energy: -32.400 bonds (distance) P-C4' energy: -33.751 flat angles C4'-P-C4' energy: -44.465 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -51.922 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -576.024277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.024277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.949934 (E_RNA) where: Base-Base interactions energy: -397.498 where: short stacking energy: -147.685 Base-Backbone interact. energy: -2.069 local terms energy: -177.382332 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -42.359 flat angles C4'-P-C4' energy: -38.956 flat angles P-C4'-P energy: -33.148 tors. eta vs tors. theta energy: -34.202 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: 10, replica: 7 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -601.207001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.207001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.450837 (E_RNA) where: Base-Base interactions energy: -401.719 where: short stacking energy: -160.460 Base-Backbone interact. energy: -0.669 local terms energy: -200.062236 where: bonds (distance) C4'-P energy: -34.321 bonds (distance) P-C4' energy: -40.203 flat angles C4'-P-C4' energy: -46.335 flat angles P-C4'-P energy: -32.016 tors. eta vs tors. theta energy: -47.188 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: 1, replica: 2 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -830.232240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.232240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.935891 (E_RNA) where: Base-Base interactions energy: -559.735 where: short stacking energy: -246.185 Base-Backbone interact. energy: -1.847 local terms energy: -269.353581 where: bonds (distance) C4'-P energy: -56.133 bonds (distance) P-C4' energy: -48.859 flat angles C4'-P-C4' energy: -53.810 flat angles P-C4'-P energy: -34.516 tors. eta vs tors. theta energy: -76.035 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: 2, replica: 5 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -795.394674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.394674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.584151 (E_RNA) where: Base-Base interactions energy: -559.687 where: short stacking energy: -213.854 Base-Backbone interact. energy: -0.536 local terms energy: -236.361374 where: bonds (distance) C4'-P energy: -39.061 bonds (distance) P-C4' energy: -48.236 flat angles C4'-P-C4' energy: -50.487 flat angles P-C4'-P energy: -32.255 tors. eta vs tors. theta energy: -66.323 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: 9 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -768.211862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.211862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.559717 (E_RNA) where: Base-Base interactions energy: -540.480 where: short stacking energy: -208.770 Base-Backbone interact. energy: -0.728 local terms energy: -227.351665 where: bonds (distance) C4'-P energy: -43.227 bonds (distance) P-C4' energy: -45.610 flat angles C4'-P-C4' energy: -42.367 flat angles P-C4'-P energy: -30.526 tors. eta vs tors. theta energy: -65.622 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -762.049208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.049208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.122376 (E_RNA) where: Base-Base interactions energy: -529.942 where: short stacking energy: -228.170 Base-Backbone interact. energy: -1.152 local terms energy: -233.028023 where: bonds (distance) C4'-P energy: -37.370 bonds (distance) P-C4' energy: -43.140 flat angles C4'-P-C4' energy: -50.954 flat angles P-C4'-P energy: -33.662 tors. eta vs tors. theta energy: -67.902 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: 8 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -695.834685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.834685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.145847 (E_RNA) where: Base-Base interactions energy: -486.185 where: short stacking energy: -206.675 Base-Backbone interact. energy: -0.300 local terms energy: -210.661605 where: bonds (distance) C4'-P energy: -31.987 bonds (distance) P-C4' energy: -42.746 flat angles C4'-P-C4' energy: -41.577 flat angles P-C4'-P energy: -31.063 tors. eta vs tors. theta energy: -63.289 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: 6, replica: 4 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -656.592158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.592158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.190123 (E_RNA) where: Base-Base interactions energy: -448.039 where: short stacking energy: -186.864 Base-Backbone interact. energy: -1.110 local terms energy: -209.040976 where: bonds (distance) C4'-P energy: -44.382 bonds (distance) P-C4' energy: -37.172 flat angles C4'-P-C4' energy: -44.427 flat angles P-C4'-P energy: -28.804 tors. eta vs tors. theta energy: -54.257 Dist. restrs. and SS energy: 1.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -620.970973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.970973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.480856 (E_RNA) where: Base-Base interactions energy: -413.069 where: short stacking energy: -172.830 Base-Backbone interact. energy: -0.370 local terms energy: -208.041839 where: bonds (distance) C4'-P energy: -41.756 bonds (distance) P-C4' energy: -45.199 flat angles C4'-P-C4' energy: -40.648 flat angles P-C4'-P energy: -32.416 tors. eta vs tors. theta energy: -48.023 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: 8, replica: 10 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -626.120741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.120741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.050851 (E_RNA) where: Base-Base interactions energy: -430.436 where: short stacking energy: -167.905 Base-Backbone interact. energy: -1.701 local terms energy: -196.914061 where: bonds (distance) C4'-P energy: -40.028 bonds (distance) P-C4' energy: -42.484 flat angles C4'-P-C4' energy: -45.415 flat angles P-C4'-P energy: -29.749 tors. eta vs tors. theta energy: -39.238 Dist. restrs. and SS energy: 2.930 (S_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: 387 Temperature: 1.300000 Total energy: -579.199961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.199961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.376525 (E_RNA) where: Base-Base interactions energy: -396.307 where: short stacking energy: -170.559 Base-Backbone interact. energy: -0.552 local terms energy: -186.517832 where: bonds (distance) C4'-P energy: -40.342 bonds (distance) P-C4' energy: -39.234 flat angles C4'-P-C4' energy: -34.413 flat angles P-C4'-P energy: -29.478 tors. eta vs tors. theta energy: -43.051 Dist. restrs. and SS energy: 4.177 (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: 7 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -582.741182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.741182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.283326 (E_RNA) where: Base-Base interactions energy: -389.327 where: short stacking energy: -172.627 Base-Backbone interact. energy: -1.156 local terms energy: -192.800432 where: bonds (distance) C4'-P energy: -28.067 bonds (distance) P-C4' energy: -44.246 flat angles C4'-P-C4' energy: -42.526 flat angles P-C4'-P energy: -31.996 tors. eta vs tors. theta energy: -45.966 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -827.597347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.597347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.849251 (E_RNA) where: Base-Base interactions energy: -558.468 where: short stacking energy: -220.957 Base-Backbone interact. energy: -0.387 local terms energy: -268.994695 where: bonds (distance) C4'-P energy: -51.309 bonds (distance) P-C4' energy: -46.208 flat angles C4'-P-C4' energy: -57.064 flat angles P-C4'-P energy: -37.764 tors. eta vs tors. theta energy: -76.650 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -796.593275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.593275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.811637 (E_RNA) where: Base-Base interactions energy: -548.297 where: short stacking energy: -216.446 Base-Backbone interact. energy: -1.813 local terms energy: -248.701283 where: bonds (distance) C4'-P energy: -49.687 bonds (distance) P-C4' energy: -51.618 flat angles C4'-P-C4' energy: -44.170 flat angles P-C4'-P energy: -33.890 tors. eta vs tors. theta energy: -69.337 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: 3, replica: 9 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -756.029942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.029942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.439992 (E_RNA) where: Base-Base interactions energy: -527.302 where: short stacking energy: -218.733 Base-Backbone interact. energy: -1.326 local terms energy: -227.811495 where: bonds (distance) C4'-P energy: -43.758 bonds (distance) P-C4' energy: -46.279 flat angles C4'-P-C4' energy: -48.983 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -68.128 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: 4, replica: 3 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -751.448218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.448218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.482380 (E_RNA) where: Base-Base interactions energy: -508.920 where: short stacking energy: -203.345 Base-Backbone interact. energy: -2.572 local terms energy: -240.990808 where: bonds (distance) C4'-P energy: -45.447 bonds (distance) P-C4' energy: -41.942 flat angles C4'-P-C4' energy: -53.058 flat angles P-C4'-P energy: -37.343 tors. eta vs tors. theta energy: -63.201 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: 5, replica: 8 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -728.000195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.000195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.324781 (E_RNA) where: Base-Base interactions energy: -493.098 where: short stacking energy: -199.634 Base-Backbone interact. energy: -1.267 local terms energy: -234.959693 where: bonds (distance) C4'-P energy: -42.598 bonds (distance) P-C4' energy: -53.304 flat angles C4'-P-C4' energy: -48.346 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -65.839 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: 6, replica: 4 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -682.616340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.616340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.349588 (E_RNA) where: Base-Base interactions energy: -457.306 where: short stacking energy: -203.333 Base-Backbone interact. energy: -0.181 local terms energy: -225.862605 where: bonds (distance) C4'-P energy: -40.370 bonds (distance) P-C4' energy: -38.346 flat angles C4'-P-C4' energy: -44.153 flat angles P-C4'-P energy: -38.706 tors. eta vs tors. theta energy: -64.287 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: 7, replica: 10 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -633.170935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.170935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.380024 (E_RNA) where: Base-Base interactions energy: -428.693 where: short stacking energy: -192.701 Base-Backbone interact. energy: -1.617 local terms energy: -205.069805 where: bonds (distance) C4'-P energy: -30.013 bonds (distance) P-C4' energy: -46.357 flat angles C4'-P-C4' energy: -40.658 flat angles P-C4'-P energy: -29.883 tors. eta vs tors. theta energy: -58.158 Dist. restrs. and SS energy: 2.209 (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: 6 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -639.527637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.527637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.169100 (E_RNA) where: Base-Base interactions energy: -422.114 where: short stacking energy: -183.920 Base-Backbone interact. energy: -0.047 local terms energy: -218.008304 where: bonds (distance) C4'-P energy: -36.797 bonds (distance) P-C4' energy: -51.007 flat angles C4'-P-C4' energy: -39.813 flat angles P-C4'-P energy: -33.192 tors. eta vs tors. theta energy: -57.199 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: 9, replica: 7 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -604.417640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.417640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.377413 (E_RNA) where: Base-Base interactions energy: -412.202 where: short stacking energy: -170.870 Base-Backbone interact. energy: -1.857 local terms energy: -191.318747 where: bonds (distance) C4'-P energy: -36.020 bonds (distance) P-C4' energy: -37.548 flat angles C4'-P-C4' energy: -39.779 flat angles P-C4'-P energy: -29.556 tors. eta vs tors. theta energy: -48.417 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: 10, replica: 1 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -579.219207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.219207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.277659 (E_RNA) where: Base-Base interactions energy: -413.156 where: short stacking energy: -158.264 Base-Backbone interact. energy: 0.485 local terms energy: -167.607020 where: bonds (distance) C4'-P energy: -31.343 bonds (distance) P-C4' energy: -32.126 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -27.962 tors. eta vs tors. theta energy: -47.555 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -822.560111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.560111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.049499 (E_RNA) where: Base-Base interactions energy: -573.363 where: short stacking energy: -248.126 Base-Backbone interact. energy: -0.662 local terms energy: -249.024647 where: bonds (distance) C4'-P energy: -45.855 bonds (distance) P-C4' energy: -43.710 flat angles C4'-P-C4' energy: -53.076 flat angles P-C4'-P energy: -33.500 tors. eta vs tors. theta energy: -72.884 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -802.862057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.862057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.505512 (E_RNA) where: Base-Base interactions energy: -563.419 where: short stacking energy: -213.829 Base-Backbone interact. energy: -1.492 local terms energy: -240.594042 where: bonds (distance) C4'-P energy: -49.931 bonds (distance) P-C4' energy: -43.289 flat angles C4'-P-C4' energy: -51.528 flat angles P-C4'-P energy: -25.709 tors. eta vs tors. theta energy: -70.137 Dist. restrs. and SS energy: 2.643 (S_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: 389 Temperature: 1.000000 Total energy: -782.216581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.216581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.296890 (E_RNA) where: Base-Base interactions energy: -543.671 where: short stacking energy: -239.113 Base-Backbone interact. energy: -1.696 local terms energy: -237.930617 where: bonds (distance) C4'-P energy: -44.492 bonds (distance) P-C4' energy: -38.142 flat angles C4'-P-C4' energy: -53.667 flat angles P-C4'-P energy: -34.241 tors. eta vs tors. theta energy: -67.388 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: 4, replica: 8 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -766.447102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.447102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.535496 (E_RNA) where: Base-Base interactions energy: -524.948 where: short stacking energy: -223.892 Base-Backbone interact. energy: -0.403 local terms energy: -242.183885 where: bonds (distance) C4'-P energy: -35.143 bonds (distance) P-C4' energy: -53.447 flat angles C4'-P-C4' energy: -53.122 flat angles P-C4'-P energy: -31.894 tors. eta vs tors. theta energy: -68.578 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: 3 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -744.302220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.302220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.378521 (E_RNA) where: Base-Base interactions energy: -505.328 where: short stacking energy: -212.338 Base-Backbone interact. energy: -0.045 local terms energy: -240.005530 where: bonds (distance) C4'-P energy: -38.050 bonds (distance) P-C4' energy: -46.964 flat angles C4'-P-C4' energy: -56.604 flat angles P-C4'-P energy: -34.316 tors. eta vs tors. theta energy: -64.071 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: 6, replica: 4 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -693.884683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.884683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.901973 (E_RNA) where: Base-Base interactions energy: -462.086 where: short stacking energy: -204.931 Base-Backbone interact. energy: -1.767 local terms energy: -231.048953 where: bonds (distance) C4'-P energy: -50.686 bonds (distance) P-C4' energy: -41.653 flat angles C4'-P-C4' energy: -45.368 flat angles P-C4'-P energy: -31.643 tors. eta vs tors. theta energy: -61.698 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -631.057624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.057624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.902651 (E_RNA) where: Base-Base interactions energy: -407.944 where: short stacking energy: -173.785 Base-Backbone interact. energy: -0.678 local terms energy: -223.280531 where: bonds (distance) C4'-P energy: -47.222 bonds (distance) P-C4' energy: -46.745 flat angles C4'-P-C4' energy: -45.957 flat angles P-C4'-P energy: -30.060 tors. eta vs tors. theta energy: -53.297 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -635.202052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.202052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.562008 (E_RNA) where: Base-Base interactions energy: -425.347 where: short stacking energy: -180.123 Base-Backbone interact. energy: -0.691 local terms energy: -210.523726 where: bonds (distance) C4'-P energy: -35.116 bonds (distance) P-C4' energy: -44.127 flat angles C4'-P-C4' energy: -51.625 flat angles P-C4'-P energy: -28.478 tors. eta vs tors. theta energy: -51.178 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: 9, replica: 6 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -607.928832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.928832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.838961 (E_RNA) where: Base-Base interactions energy: -402.908 where: short stacking energy: -162.746 Base-Backbone interact. energy: -0.453 local terms energy: -205.477774 where: bonds (distance) C4'-P energy: -40.334 bonds (distance) P-C4' energy: -45.099 flat angles C4'-P-C4' energy: -45.015 flat angles P-C4'-P energy: -30.252 tors. eta vs tors. theta energy: -44.777 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: 10, replica: 1 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -555.423576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.423576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.671968 (E_RNA) where: Base-Base interactions energy: -383.653 where: short stacking energy: -160.955 Base-Backbone interact. energy: 0.748 local terms energy: -173.767474 where: bonds (distance) C4'-P energy: -37.388 bonds (distance) P-C4' energy: -29.070 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -29.682 tors. eta vs tors. theta energy: -46.955 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: 1, replica: 5 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -828.238400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.238400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.515362 (E_RNA) where: Base-Base interactions energy: -589.701 where: short stacking energy: -236.745 Base-Backbone interact. energy: -1.421 local terms energy: -238.393269 where: bonds (distance) C4'-P energy: -36.940 bonds (distance) P-C4' energy: -48.653 flat angles C4'-P-C4' energy: -52.890 flat angles P-C4'-P energy: -33.324 tors. eta vs tors. theta energy: -66.586 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: 2 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -805.777067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.777067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.961184 (E_RNA) where: Base-Base interactions energy: -560.090 where: short stacking energy: -231.420 Base-Backbone interact. energy: -2.548 local terms energy: -244.323492 where: bonds (distance) C4'-P energy: -43.240 bonds (distance) P-C4' energy: -49.843 flat angles C4'-P-C4' energy: -51.067 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -75.799 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: 3, replica: 8 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -769.077080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.077080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.165531 (E_RNA) where: Base-Base interactions energy: -531.523 where: short stacking energy: -214.425 Base-Backbone interact. energy: -1.028 local terms energy: -237.614945 where: bonds (distance) C4'-P energy: -45.603 bonds (distance) P-C4' energy: -43.981 flat angles C4'-P-C4' energy: -51.844 flat angles P-C4'-P energy: -32.696 tors. eta vs tors. theta energy: -63.491 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: 9 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -755.535257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.535257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.563051 (E_RNA) where: Base-Base interactions energy: -520.547 where: short stacking energy: -228.027 Base-Backbone interact. energy: -1.670 local terms energy: -235.346973 where: bonds (distance) C4'-P energy: -45.013 bonds (distance) P-C4' energy: -42.058 flat angles C4'-P-C4' energy: -47.348 flat angles P-C4'-P energy: -29.621 tors. eta vs tors. theta energy: -71.307 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: 5, replica: 3 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -750.869958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.869958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.717878 (E_RNA) where: Base-Base interactions energy: -505.700 where: short stacking energy: -220.885 Base-Backbone interact. energy: -0.807 local terms energy: -245.211010 where: bonds (distance) C4'-P energy: -52.111 bonds (distance) P-C4' energy: -46.467 flat angles C4'-P-C4' energy: -52.837 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -70.112 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: 6, replica: 4 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -643.732494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.732494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.848855 (E_RNA) where: Base-Base interactions energy: -428.320 where: short stacking energy: -184.095 Base-Backbone interact. energy: 1.797 local terms energy: -219.325844 where: bonds (distance) C4'-P energy: -43.683 bonds (distance) P-C4' energy: -39.885 flat angles C4'-P-C4' energy: -49.804 flat angles P-C4'-P energy: -31.632 tors. eta vs tors. theta energy: -54.322 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: 7, replica: 7 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -652.768531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.768531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.954369 (E_RNA) where: Base-Base interactions energy: -419.503 where: short stacking energy: -184.399 Base-Backbone interact. energy: 0.334 local terms energy: -234.785830 where: bonds (distance) C4'-P energy: -53.412 bonds (distance) P-C4' energy: -42.713 flat angles C4'-P-C4' energy: -51.572 flat angles P-C4'-P energy: -32.813 tors. eta vs tors. theta energy: -54.276 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: 8, replica: 10 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -604.813781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.813781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.475387 (E_RNA) where: Base-Base interactions energy: -394.531 where: short stacking energy: -168.031 Base-Backbone interact. energy: 1.508 local terms energy: -212.452243 where: bonds (distance) C4'-P energy: -37.134 bonds (distance) P-C4' energy: -48.892 flat angles C4'-P-C4' energy: -44.916 flat angles P-C4'-P energy: -31.507 tors. eta vs tors. theta energy: -50.003 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -585.800572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.800572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.393887 (E_RNA) where: Base-Base interactions energy: -396.795 where: short stacking energy: -180.658 Base-Backbone interact. energy: 0.879 local terms energy: -190.478362 where: bonds (distance) C4'-P energy: -45.975 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -44.090 flat angles P-C4'-P energy: -29.391 tors. eta vs tors. theta energy: -48.367 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -553.784211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.784211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.307199 (E_RNA) where: Base-Base interactions energy: -387.147 where: short stacking energy: -173.769 Base-Backbone interact. energy: -1.241 local terms energy: -167.919478 where: bonds (distance) C4'-P energy: -31.211 bonds (distance) P-C4' energy: -29.834 flat angles C4'-P-C4' energy: -39.522 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -49.590 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: 1, replica: 5 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -807.201813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.201813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.875460 (E_RNA) where: Base-Base interactions energy: -553.550 where: short stacking energy: -229.187 Base-Backbone interact. energy: -0.571 local terms energy: -253.754925 where: bonds (distance) C4'-P energy: -48.970 bonds (distance) P-C4' energy: -43.764 flat angles C4'-P-C4' energy: -53.337 flat angles P-C4'-P energy: -36.558 tors. eta vs tors. theta energy: -71.125 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -785.300671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.300671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.087306 (E_RNA) where: Base-Base interactions energy: -535.387 where: short stacking energy: -213.355 Base-Backbone interact. energy: -1.924 local terms energy: -248.776388 where: bonds (distance) C4'-P energy: -38.098 bonds (distance) P-C4' energy: -48.653 flat angles C4'-P-C4' energy: -55.009 flat angles P-C4'-P energy: -40.660 tors. eta vs tors. theta energy: -66.356 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -772.906529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.906529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.043021 (E_RNA) where: Base-Base interactions energy: -531.233 where: short stacking energy: -219.042 Base-Backbone interact. energy: -0.721 local terms energy: -242.088894 where: bonds (distance) C4'-P energy: -40.986 bonds (distance) P-C4' energy: -45.953 flat angles C4'-P-C4' energy: -56.865 flat angles P-C4'-P energy: -28.827 tors. eta vs tors. theta energy: -69.458 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: 4, replica: 9 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -760.873323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.873323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.709976 (E_RNA) where: Base-Base interactions energy: -530.607 where: short stacking energy: -213.550 Base-Backbone interact. energy: -0.699 local terms energy: -231.404626 where: bonds (distance) C4'-P energy: -36.286 bonds (distance) P-C4' energy: -38.741 flat angles C4'-P-C4' energy: -51.224 flat angles P-C4'-P energy: -32.876 tors. eta vs tors. theta energy: -72.277 Dist. restrs. and SS energy: 1.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -722.979377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.979377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.631398 (E_RNA) where: Base-Base interactions energy: -485.709 where: short stacking energy: -199.520 Base-Backbone interact. energy: -0.711 local terms energy: -239.211303 where: bonds (distance) C4'-P energy: -47.070 bonds (distance) P-C4' energy: -42.690 flat angles C4'-P-C4' energy: -49.490 flat angles P-C4'-P energy: -35.849 tors. eta vs tors. theta energy: -64.112 Dist. restrs. and SS energy: 2.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -662.543572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.543572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.789973 (E_RNA) where: Base-Base interactions energy: -446.710 where: short stacking energy: -197.892 Base-Backbone interact. energy: -0.575 local terms energy: -217.505580 where: bonds (distance) C4'-P energy: -41.475 bonds (distance) P-C4' energy: -38.941 flat angles C4'-P-C4' energy: -43.394 flat angles P-C4'-P energy: -32.012 tors. eta vs tors. theta energy: -61.683 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: 7, replica: 4 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -617.528927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.528927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.253679 (E_RNA) where: Base-Base interactions energy: -411.853 where: short stacking energy: -186.770 Base-Backbone interact. energy: -1.357 local terms energy: -206.043124 where: bonds (distance) C4'-P energy: -36.883 bonds (distance) P-C4' energy: -40.296 flat angles C4'-P-C4' energy: -52.064 flat angles P-C4'-P energy: -31.324 tors. eta vs tors. theta energy: -45.476 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: 8, replica: 10 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -618.167239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.167239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.428047 (E_RNA) where: Base-Base interactions energy: -419.600 where: short stacking energy: -173.834 Base-Backbone interact. energy: 0.507 local terms energy: -200.335391 where: bonds (distance) C4'-P energy: -41.070 bonds (distance) P-C4' energy: -35.489 flat angles C4'-P-C4' energy: -45.223 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -53.071 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: 391 Temperature: 1.300000 Total energy: -587.301093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.301093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.911865 (E_RNA) where: Base-Base interactions energy: -385.480 where: short stacking energy: -153.676 Base-Backbone interact. energy: -0.269 local terms energy: -203.162987 where: bonds (distance) C4'-P energy: -39.739 bonds (distance) P-C4' energy: -47.190 flat angles C4'-P-C4' energy: -40.794 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -50.851 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: 10, replica: 1 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -567.157930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.157930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.176442 (E_RNA) where: Base-Base interactions energy: -393.286 where: short stacking energy: -167.019 Base-Backbone interact. energy: -0.178 local terms energy: -174.712318 where: bonds (distance) C4'-P energy: -36.997 bonds (distance) P-C4' energy: -34.472 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -45.846 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: 1, replica: 5 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -816.343719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.343719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.339608 (E_RNA) where: Base-Base interactions energy: -548.483 where: short stacking energy: -224.914 Base-Backbone interact. energy: -2.133 local terms energy: -266.722802 where: bonds (distance) C4'-P energy: -54.878 bonds (distance) P-C4' energy: -52.359 flat angles C4'-P-C4' energy: -59.762 flat angles P-C4'-P energy: -33.217 tors. eta vs tors. theta energy: -66.508 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -779.984521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.984521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.972433 (E_RNA) where: Base-Base interactions energy: -549.304 where: short stacking energy: -231.629 Base-Backbone interact. energy: -1.481 local terms energy: -230.187367 where: bonds (distance) C4'-P energy: -42.176 bonds (distance) P-C4' energy: -39.730 flat angles C4'-P-C4' energy: -52.654 flat angles P-C4'-P energy: -27.925 tors. eta vs tors. theta energy: -67.702 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: 9 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -774.489444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.489444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.509743 (E_RNA) where: Base-Base interactions energy: -535.651 where: short stacking energy: -218.040 Base-Backbone interact. energy: -0.713 local terms energy: -239.145795 where: bonds (distance) C4'-P energy: -41.279 bonds (distance) P-C4' energy: -45.932 flat angles C4'-P-C4' energy: -48.114 flat angles P-C4'-P energy: -36.720 tors. eta vs tors. theta energy: -67.100 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: 4, replica: 2 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -763.541207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.541207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.596274 (E_RNA) where: Base-Base interactions energy: -515.635 where: short stacking energy: -211.358 Base-Backbone interact. energy: -0.714 local terms energy: -248.247307 where: bonds (distance) C4'-P energy: -46.928 bonds (distance) P-C4' energy: -41.682 flat angles C4'-P-C4' energy: -54.376 flat angles P-C4'-P energy: -36.767 tors. eta vs tors. theta energy: -68.494 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: 5, replica: 3 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -749.016238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.016238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.614522 (E_RNA) where: Base-Base interactions energy: -542.985 where: short stacking energy: -215.823 Base-Backbone interact. energy: 0.016 local terms energy: -206.645566 where: bonds (distance) C4'-P energy: -42.325 bonds (distance) P-C4' energy: -40.431 flat angles C4'-P-C4' energy: -39.722 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -62.659 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -655.870993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.870993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.656505 (E_RNA) where: Base-Base interactions energy: -437.201 where: short stacking energy: -184.526 Base-Backbone interact. energy: -0.552 local terms energy: -219.902787 where: bonds (distance) C4'-P energy: -38.939 bonds (distance) P-C4' energy: -45.679 flat angles C4'-P-C4' energy: -44.868 flat angles P-C4'-P energy: -38.535 tors. eta vs tors. theta energy: -51.881 Dist. restrs. and SS energy: 1.786 (S_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: 392 Temperature: 1.200000 Total energy: -624.943512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.943512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.158037 (E_RNA) where: Base-Base interactions energy: -415.702 where: short stacking energy: -187.892 Base-Backbone interact. energy: -0.354 local terms energy: -209.102257 where: bonds (distance) C4'-P energy: -35.393 bonds (distance) P-C4' energy: -44.316 flat angles C4'-P-C4' energy: -47.927 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -58.982 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: 8, replica: 4 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -608.067100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.067100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.663117 (E_RNA) where: Base-Base interactions energy: -409.603 where: short stacking energy: -162.523 Base-Backbone interact. energy: -0.763 local terms energy: -199.297325 where: bonds (distance) C4'-P energy: -35.296 bonds (distance) P-C4' energy: -39.284 flat angles C4'-P-C4' energy: -42.726 flat angles P-C4'-P energy: -33.774 tors. eta vs tors. theta energy: -48.218 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: 9, replica: 6 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -607.809755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.809755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.347851 (E_RNA) where: Base-Base interactions energy: -412.186 where: short stacking energy: -176.065 Base-Backbone interact. energy: -1.606 local terms energy: -194.556724 where: bonds (distance) C4'-P energy: -43.656 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -41.518 flat angles P-C4'-P energy: -29.298 tors. eta vs tors. theta energy: -55.638 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: 10, replica: 1 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -560.667678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.667678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.217177 (E_RNA) where: Base-Base interactions energy: -375.418 where: short stacking energy: -161.998 Base-Backbone interact. energy: -2.443 local terms energy: -184.355774 where: bonds (distance) C4'-P energy: -35.666 bonds (distance) P-C4' energy: -29.759 flat angles C4'-P-C4' energy: -42.159 flat angles P-C4'-P energy: -28.464 tors. eta vs tors. theta energy: -48.307 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: 1, replica: 5 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -811.630972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.630972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.464384 (E_RNA) where: Base-Base interactions energy: -573.646 where: short stacking energy: -232.015 Base-Backbone interact. energy: -0.660 local terms energy: -240.158257 where: bonds (distance) C4'-P energy: -39.928 bonds (distance) P-C4' energy: -48.894 flat angles C4'-P-C4' energy: -51.642 flat angles P-C4'-P energy: -33.674 tors. eta vs tors. theta energy: -66.021 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: 2, replica: 8 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -804.698590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.698590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.544646 (E_RNA) where: Base-Base interactions energy: -550.008 where: short stacking energy: -217.667 Base-Backbone interact. energy: -1.183 local terms energy: -255.353875 where: bonds (distance) C4'-P energy: -44.067 bonds (distance) P-C4' energy: -40.285 flat angles C4'-P-C4' energy: -58.830 flat angles P-C4'-P energy: -41.995 tors. eta vs tors. theta energy: -70.176 Dist. restrs. and SS energy: 1.846 (S_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: 393 Temperature: 1.000000 Total energy: -792.777006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.777006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.043381 (E_RNA) where: Base-Base interactions energy: -541.360 where: short stacking energy: -233.660 Base-Backbone interact. energy: -0.247 local terms energy: -253.436752 where: bonds (distance) C4'-P energy: -50.001 bonds (distance) P-C4' energy: -39.790 flat angles C4'-P-C4' energy: -54.481 flat angles P-C4'-P energy: -34.816 tors. eta vs tors. theta energy: -74.349 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: 4, replica: 3 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -769.127270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.127270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.579550 (E_RNA) where: Base-Base interactions energy: -536.793 where: short stacking energy: -211.851 Base-Backbone interact. energy: 2.207 local terms energy: -236.993030 where: bonds (distance) C4'-P energy: -44.692 bonds (distance) P-C4' energy: -44.543 flat angles C4'-P-C4' energy: -44.992 flat angles P-C4'-P energy: -33.901 tors. eta vs tors. theta energy: -68.865 Dist. restrs. and SS energy: 2.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -747.283844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.283844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.877916 (E_RNA) where: Base-Base interactions energy: -506.585 where: short stacking energy: -222.284 Base-Backbone interact. energy: -0.607 local terms energy: -240.686008 where: bonds (distance) C4'-P energy: -41.661 bonds (distance) P-C4' energy: -46.419 flat angles C4'-P-C4' energy: -46.979 flat angles P-C4'-P energy: -36.365 tors. eta vs tors. theta energy: -69.262 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -636.614728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.614728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.465630 (E_RNA) where: Base-Base interactions energy: -421.113 where: short stacking energy: -171.432 Base-Backbone interact. energy: -0.259 local terms energy: -218.093599 where: bonds (distance) C4'-P energy: -34.932 bonds (distance) P-C4' energy: -42.585 flat angles C4'-P-C4' energy: -50.120 flat angles P-C4'-P energy: -36.335 tors. eta vs tors. theta energy: -54.121 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: 7, replica: 10 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -634.970847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.970847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.612740 (E_RNA) where: Base-Base interactions energy: -437.891 where: short stacking energy: -182.241 Base-Backbone interact. energy: -1.899 local terms energy: -196.822019 where: bonds (distance) C4'-P energy: -34.798 bonds (distance) P-C4' energy: -42.077 flat angles C4'-P-C4' energy: -43.448 flat angles P-C4'-P energy: -28.507 tors. eta vs tors. theta energy: -47.991 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: 6 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -606.421997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.421997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.433717 (E_RNA) where: Base-Base interactions energy: -413.143 where: short stacking energy: -171.940 Base-Backbone interact. energy: -1.222 local terms energy: -193.068710 where: bonds (distance) C4'-P energy: -36.632 bonds (distance) P-C4' energy: -31.968 flat angles C4'-P-C4' energy: -48.121 flat angles P-C4'-P energy: -26.856 tors. eta vs tors. theta energy: -49.491 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: 4 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -601.815055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.815055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.025910 (E_RNA) where: Base-Base interactions energy: -397.501 where: short stacking energy: -173.864 Base-Backbone interact. energy: 1.653 local terms energy: -209.178220 where: bonds (distance) C4'-P energy: -41.970 bonds (distance) P-C4' energy: -42.856 flat angles C4'-P-C4' energy: -40.358 flat angles P-C4'-P energy: -31.105 tors. eta vs tors. theta energy: -52.889 Dist. restrs. and SS energy: 3.211 (S_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: 393 Temperature: 1.350000 Total energy: -575.293464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.293464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.917962 (E_RNA) where: Base-Base interactions energy: -383.879 where: short stacking energy: -154.780 Base-Backbone interact. energy: -1.383 local terms energy: -190.655846 where: bonds (distance) C4'-P energy: -36.836 bonds (distance) P-C4' energy: -43.107 flat angles C4'-P-C4' energy: -48.931 flat angles P-C4'-P energy: -25.779 tors. eta vs tors. theta energy: -36.003 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: 1, replica: 5 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -799.093000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.093000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.559911 (E_RNA) where: Base-Base interactions energy: -549.135 where: short stacking energy: -232.499 Base-Backbone interact. energy: -0.570 local terms energy: -249.855532 where: bonds (distance) C4'-P energy: -45.939 bonds (distance) P-C4' energy: -42.354 flat angles C4'-P-C4' energy: -55.112 flat angles P-C4'-P energy: -35.596 tors. eta vs tors. theta energy: -70.855 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -804.380524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.380524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.906148 (E_RNA) where: Base-Base interactions energy: -548.369 where: short stacking energy: -238.844 Base-Backbone interact. energy: -0.195 local terms energy: -258.342588 where: bonds (distance) C4'-P energy: -46.860 bonds (distance) P-C4' energy: -43.711 flat angles C4'-P-C4' energy: -56.504 flat angles P-C4'-P energy: -35.527 tors. eta vs tors. theta energy: -75.741 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: 3, replica: 9 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -782.281111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.281111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.834148 (E_RNA) where: Base-Base interactions energy: -530.704 where: short stacking energy: -229.029 Base-Backbone interact. energy: -0.679 local terms energy: -251.451123 where: bonds (distance) C4'-P energy: -49.130 bonds (distance) P-C4' energy: -47.333 flat angles C4'-P-C4' energy: -53.849 flat angles P-C4'-P energy: -31.576 tors. eta vs tors. theta energy: -69.562 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: 4, replica: 3 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -767.353173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.353173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.844014 (E_RNA) where: Base-Base interactions energy: -525.230 where: short stacking energy: -210.145 Base-Backbone interact. energy: -0.807 local terms energy: -241.806888 where: bonds (distance) C4'-P energy: -43.635 bonds (distance) P-C4' energy: -41.434 flat angles C4'-P-C4' energy: -50.820 flat angles P-C4'-P energy: -37.182 tors. eta vs tors. theta energy: -68.735 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -703.994188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.994188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.500520 (E_RNA) where: Base-Base interactions energy: -472.630 where: short stacking energy: -198.240 Base-Backbone interact. energy: -0.860 local terms energy: -232.010569 where: bonds (distance) C4'-P energy: -46.060 bonds (distance) P-C4' energy: -45.463 flat angles C4'-P-C4' energy: -51.208 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -66.085 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -660.224615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.224615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.230990 (E_RNA) where: Base-Base interactions energy: -452.996 where: short stacking energy: -193.288 Base-Backbone interact. energy: -0.688 local terms energy: -208.546951 where: bonds (distance) C4'-P energy: -47.858 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -48.606 flat angles P-C4'-P energy: -30.589 tors. eta vs tors. theta energy: -53.402 Dist. restrs. and SS energy: 2.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -646.816896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.816896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.884278 (E_RNA) where: Base-Base interactions energy: -429.368 where: short stacking energy: -180.760 Base-Backbone interact. energy: -0.284 local terms energy: -218.232001 where: bonds (distance) C4'-P energy: -43.673 bonds (distance) P-C4' energy: -47.495 flat angles C4'-P-C4' energy: -44.015 flat angles P-C4'-P energy: -29.160 tors. eta vs tors. theta energy: -53.889 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: 8, replica: 6 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -602.940469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.940469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.056242 (E_RNA) where: Base-Base interactions energy: -403.063 where: short stacking energy: -181.802 Base-Backbone interact. energy: -0.823 local terms energy: -201.169720 where: bonds (distance) C4'-P energy: -37.140 bonds (distance) P-C4' energy: -44.797 flat angles C4'-P-C4' energy: -44.112 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -50.530 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: 9, replica: 1 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -601.153013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.153013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.622796 (E_RNA) where: Base-Base interactions energy: -409.065 where: short stacking energy: -173.926 Base-Backbone interact. energy: 1.102 local terms energy: -195.660157 where: bonds (distance) C4'-P energy: -43.101 bonds (distance) P-C4' energy: -33.346 flat angles C4'-P-C4' energy: -41.465 flat angles P-C4'-P energy: -28.700 tors. eta vs tors. theta energy: -49.048 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: 10, replica: 4 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -575.310107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.310107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.372419 (E_RNA) where: Base-Base interactions energy: -373.617 where: short stacking energy: -169.755 Base-Backbone interact. energy: -0.589 local terms energy: -205.165796 where: bonds (distance) C4'-P energy: -39.487 bonds (distance) P-C4' energy: -47.298 flat angles C4'-P-C4' energy: -38.072 flat angles P-C4'-P energy: -26.214 tors. eta vs tors. theta energy: -54.095 Dist. restrs. and SS energy: 4.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -810.969956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.969956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.618667 (E_RNA) where: Base-Base interactions energy: -562.886 where: short stacking energy: -237.153 Base-Backbone interact. energy: 0.225 local terms energy: -248.957816 where: bonds (distance) C4'-P energy: -43.339 bonds (distance) P-C4' energy: -51.531 flat angles C4'-P-C4' energy: -49.708 flat angles P-C4'-P energy: -33.633 tors. eta vs tors. theta energy: -70.746 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -801.887329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.887329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.936269 (E_RNA) where: Base-Base interactions energy: -550.277 where: short stacking energy: -232.659 Base-Backbone interact. energy: -0.958 local terms energy: -251.700770 where: bonds (distance) C4'-P energy: -50.758 bonds (distance) P-C4' energy: -46.402 flat angles C4'-P-C4' energy: -49.447 flat angles P-C4'-P energy: -30.828 tors. eta vs tors. theta energy: -74.265 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -797.212900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.212900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.365822 (E_RNA) where: Base-Base interactions energy: -540.576 where: short stacking energy: -232.665 Base-Backbone interact. energy: -0.317 local terms energy: -258.472748 where: bonds (distance) C4'-P energy: -46.209 bonds (distance) P-C4' energy: -52.899 flat angles C4'-P-C4' energy: -50.437 flat angles P-C4'-P energy: -37.633 tors. eta vs tors. theta energy: -71.295 Dist. restrs. and SS energy: 2.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -751.280744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.280744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.470922 (E_RNA) where: Base-Base interactions energy: -509.404 where: short stacking energy: -221.747 Base-Backbone interact. energy: -0.380 local terms energy: -243.687557 where: bonds (distance) C4'-P energy: -39.120 bonds (distance) P-C4' energy: -48.367 flat angles C4'-P-C4' energy: -49.373 flat angles P-C4'-P energy: -35.288 tors. eta vs tors. theta energy: -71.539 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: 5, replica: 2 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -663.426210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.426210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.259766 (E_RNA) where: Base-Base interactions energy: -460.540 where: short stacking energy: -192.501 Base-Backbone interact. energy: 1.850 local terms energy: -205.568963 where: bonds (distance) C4'-P energy: -41.604 bonds (distance) P-C4' energy: -33.685 flat angles C4'-P-C4' energy: -49.363 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -56.623 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: 10 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -669.048867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.048867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.689190 (E_RNA) where: Base-Base interactions energy: -436.390 where: short stacking energy: -192.980 Base-Backbone interact. energy: -0.858 local terms energy: -233.440817 where: bonds (distance) C4'-P energy: -42.923 bonds (distance) P-C4' energy: -47.258 flat angles C4'-P-C4' energy: -48.172 flat angles P-C4'-P energy: -35.039 tors. eta vs tors. theta energy: -60.050 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: 7, replica: 7 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -644.962639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.962639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.086698 (E_RNA) where: Base-Base interactions energy: -419.297 where: short stacking energy: -193.326 Base-Backbone interact. energy: -0.591 local terms energy: -227.198576 where: bonds (distance) C4'-P energy: -37.383 bonds (distance) P-C4' energy: -41.922 flat angles C4'-P-C4' energy: -49.665 flat angles P-C4'-P energy: -35.748 tors. eta vs tors. theta energy: -62.480 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: 8, replica: 1 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -605.682280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.682280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.851787 (E_RNA) where: Base-Base interactions energy: -409.377 where: short stacking energy: -161.221 Base-Backbone interact. energy: 2.361 local terms energy: -199.835889 where: bonds (distance) C4'-P energy: -41.842 bonds (distance) P-C4' energy: -36.458 flat angles C4'-P-C4' energy: -44.384 flat angles P-C4'-P energy: -29.889 tors. eta vs tors. theta energy: -47.263 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: 9, replica: 6 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -599.159420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.159420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.477143 (E_RNA) where: Base-Base interactions energy: -406.510 where: short stacking energy: -180.784 Base-Backbone interact. energy: 6.943 local terms energy: -201.909782 where: bonds (distance) C4'-P energy: -33.604 bonds (distance) P-C4' energy: -45.222 flat angles C4'-P-C4' energy: -45.133 flat angles P-C4'-P energy: -31.497 tors. eta vs tors. theta energy: -46.454 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: 10, replica: 4 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -579.442677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.442677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.685423 (E_RNA) where: Base-Base interactions energy: -386.385 where: short stacking energy: -163.946 Base-Backbone interact. energy: -1.554 local terms energy: -194.746391 where: bonds (distance) C4'-P energy: -34.394 bonds (distance) P-C4' energy: -35.677 flat angles C4'-P-C4' energy: -46.056 flat angles P-C4'-P energy: -28.122 tors. eta vs tors. theta energy: -50.497 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: 1, replica: 9 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -824.286722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.286722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.333362 (E_RNA) where: Base-Base interactions energy: -565.817 where: short stacking energy: -239.745 Base-Backbone interact. energy: -0.778 local terms energy: -259.737880 where: bonds (distance) C4'-P energy: -43.897 bonds (distance) P-C4' energy: -48.790 flat angles C4'-P-C4' energy: -52.920 flat angles P-C4'-P energy: -37.117 tors. eta vs tors. theta energy: -77.013 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: 2, replica: 5 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -807.283535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.283535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.386393 (E_RNA) where: Base-Base interactions energy: -561.419 where: short stacking energy: -231.676 Base-Backbone interact. energy: -1.108 local terms energy: -245.859985 where: bonds (distance) C4'-P energy: -40.738 bonds (distance) P-C4' energy: -47.919 flat angles C4'-P-C4' energy: -47.565 flat angles P-C4'-P energy: -35.854 tors. eta vs tors. theta energy: -73.784 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: 3, replica: 8 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -797.782332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.782332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.553454 (E_RNA) where: Base-Base interactions energy: -553.871 where: short stacking energy: -228.738 Base-Backbone interact. energy: -1.214 local terms energy: -243.468733 where: bonds (distance) C4'-P energy: -48.942 bonds (distance) P-C4' energy: -48.707 flat angles C4'-P-C4' energy: -43.059 flat angles P-C4'-P energy: -27.816 tors. eta vs tors. theta energy: -74.945 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: 4, replica: 3 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -737.239184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.239184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.084554 (E_RNA) where: Base-Base interactions energy: -501.992 where: short stacking energy: -209.451 Base-Backbone interact. energy: -0.559 local terms energy: -235.533423 where: bonds (distance) C4'-P energy: -45.039 bonds (distance) P-C4' energy: -40.748 flat angles C4'-P-C4' energy: -54.673 flat angles P-C4'-P energy: -33.681 tors. eta vs tors. theta energy: -61.393 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: 2 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -658.214105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.214105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.146725 (E_RNA) where: Base-Base interactions energy: -437.322 where: short stacking energy: -201.672 Base-Backbone interact. energy: -0.663 local terms energy: -221.161846 where: bonds (distance) C4'-P energy: -36.865 bonds (distance) P-C4' energy: -47.945 flat angles C4'-P-C4' energy: -46.384 flat angles P-C4'-P energy: -30.987 tors. eta vs tors. theta energy: -58.981 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: 6, replica: 10 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -624.465539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.465539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.425219 (E_RNA) where: Base-Base interactions energy: -404.338 where: short stacking energy: -170.931 Base-Backbone interact. energy: -0.775 local terms energy: -220.312514 where: bonds (distance) C4'-P energy: -43.139 bonds (distance) P-C4' energy: -48.063 flat angles C4'-P-C4' energy: -46.392 flat angles P-C4'-P energy: -26.635 tors. eta vs tors. theta energy: -56.085 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: 7, replica: 1 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -632.628890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.628890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.484815 (E_RNA) where: Base-Base interactions energy: -423.548 where: short stacking energy: -176.280 Base-Backbone interact. energy: -1.395 local terms energy: -209.542173 where: bonds (distance) C4'-P energy: -37.352 bonds (distance) P-C4' energy: -38.829 flat angles C4'-P-C4' energy: -39.357 flat angles P-C4'-P energy: -36.954 tors. eta vs tors. theta energy: -57.050 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: 8, replica: 7 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -618.551264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.551264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.606307 (E_RNA) where: Base-Base interactions energy: -421.393 where: short stacking energy: -178.358 Base-Backbone interact. energy: -0.262 local terms energy: -197.951219 where: bonds (distance) C4'-P energy: -34.446 bonds (distance) P-C4' energy: -33.095 flat angles C4'-P-C4' energy: -43.893 flat angles P-C4'-P energy: -32.859 tors. eta vs tors. theta energy: -53.658 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: 9, replica: 4 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -584.490507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.490507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.047518 (E_RNA) where: Base-Base interactions energy: -409.052 where: short stacking energy: -163.350 Base-Backbone interact. energy: -0.431 local terms energy: -176.564457 where: bonds (distance) C4'-P energy: -31.487 bonds (distance) P-C4' energy: -36.432 flat angles C4'-P-C4' energy: -41.128 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -46.116 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: 10, replica: 6 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -586.334869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.334869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.770860 (E_RNA) where: Base-Base interactions energy: -401.604 where: short stacking energy: -174.488 Base-Backbone interact. energy: -0.234 local terms energy: -186.932636 where: bonds (distance) C4'-P energy: -41.688 bonds (distance) P-C4' energy: -32.498 flat angles C4'-P-C4' energy: -42.024 flat angles P-C4'-P energy: -27.900 tors. eta vs tors. theta energy: -42.823 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: 1, replica: 9 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -812.760238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.760238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.152856 (E_RNA) where: Base-Base interactions energy: -550.090 where: short stacking energy: -241.490 Base-Backbone interact. energy: -0.874 local terms energy: -263.189384 where: bonds (distance) C4'-P energy: -46.133 bonds (distance) P-C4' energy: -47.838 flat angles C4'-P-C4' energy: -53.541 flat angles P-C4'-P energy: -40.572 tors. eta vs tors. theta energy: -75.105 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: 2, replica: 8 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -828.477435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.477435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.681508 (E_RNA) where: Base-Base interactions energy: -566.283 where: short stacking energy: -259.974 Base-Backbone interact. energy: -1.544 local terms energy: -261.854588 where: bonds (distance) C4'-P energy: -48.848 bonds (distance) P-C4' energy: -46.782 flat angles C4'-P-C4' energy: -57.155 flat angles P-C4'-P energy: -27.991 tors. eta vs tors. theta energy: -81.079 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: 3, replica: 5 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -777.237683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.237683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.250439 (E_RNA) where: Base-Base interactions energy: -541.792 where: short stacking energy: -215.452 Base-Backbone interact. energy: -1.372 local terms energy: -237.086574 where: bonds (distance) C4'-P energy: -49.699 bonds (distance) P-C4' energy: -41.108 flat angles C4'-P-C4' energy: -42.908 flat angles P-C4'-P energy: -33.923 tors. eta vs tors. theta energy: -69.449 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: 4, replica: 3 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -709.132949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.132949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.471263 (E_RNA) where: Base-Base interactions energy: -473.761 where: short stacking energy: -206.019 Base-Backbone interact. energy: 0.435 local terms energy: -238.145103 where: bonds (distance) C4'-P energy: -46.883 bonds (distance) P-C4' energy: -45.278 flat angles C4'-P-C4' energy: -49.518 flat angles P-C4'-P energy: -32.260 tors. eta vs tors. theta energy: -64.206 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: 5, replica: 2 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -640.986554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.986554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.761356 (E_RNA) where: Base-Base interactions energy: -418.745 where: short stacking energy: -180.659 Base-Backbone interact. energy: -0.898 local terms energy: -222.117730 where: bonds (distance) C4'-P energy: -44.046 bonds (distance) P-C4' energy: -45.795 flat angles C4'-P-C4' energy: -50.276 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -57.501 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: 6, replica: 10 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -634.435622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.435622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.637426 (E_RNA) where: Base-Base interactions energy: -431.398 where: short stacking energy: -185.540 Base-Backbone interact. energy: -0.304 local terms energy: -203.935640 where: bonds (distance) C4'-P energy: -35.687 bonds (distance) P-C4' energy: -45.574 flat angles C4'-P-C4' energy: -45.694 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -52.045 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: 7, replica: 1 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -633.295707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.295707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.524015 (E_RNA) where: Base-Base interactions energy: -436.775 where: short stacking energy: -193.487 Base-Backbone interact. energy: -0.367 local terms energy: -198.381536 where: bonds (distance) C4'-P energy: -28.343 bonds (distance) P-C4' energy: -36.785 flat angles C4'-P-C4' energy: -48.481 flat angles P-C4'-P energy: -29.412 tors. eta vs tors. theta energy: -55.361 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: 8, replica: 4 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -592.037551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.037551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.335396 (E_RNA) where: Base-Base interactions energy: -386.013 where: short stacking energy: -151.774 Base-Backbone interact. energy: -1.300 local terms energy: -206.022265 where: bonds (distance) C4'-P energy: -41.025 bonds (distance) P-C4' energy: -39.946 flat angles C4'-P-C4' energy: -46.243 flat angles P-C4'-P energy: -31.424 tors. eta vs tors. theta energy: -47.384 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: 7 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -613.673247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.673247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.992042 (E_RNA) where: Base-Base interactions energy: -412.050 where: short stacking energy: -173.672 Base-Backbone interact. energy: -0.104 local terms energy: -203.837989 where: bonds (distance) C4'-P energy: -27.218 bonds (distance) P-C4' energy: -42.812 flat angles C4'-P-C4' energy: -42.245 flat angles P-C4'-P energy: -35.423 tors. eta vs tors. theta energy: -56.140 Dist. restrs. and SS energy: 2.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -577.803124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.803124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.995267 (E_RNA) where: Base-Base interactions energy: -378.984 where: short stacking energy: -156.588 Base-Backbone interact. energy: 0.774 local terms energy: -200.785467 where: bonds (distance) C4'-P energy: -41.990 bonds (distance) P-C4' energy: -47.214 flat angles C4'-P-C4' energy: -40.522 flat angles P-C4'-P energy: -26.214 tors. eta vs tors. theta energy: -44.845 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: 8 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -831.656475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.656475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.124476 (E_RNA) where: Base-Base interactions energy: -565.913 where: short stacking energy: -250.432 Base-Backbone interact. energy: -0.414 local terms energy: -266.797758 where: bonds (distance) C4'-P energy: -43.018 bonds (distance) P-C4' energy: -47.375 flat angles C4'-P-C4' energy: -60.227 flat angles P-C4'-P energy: -36.252 tors. eta vs tors. theta energy: -79.926 Dist. restrs. and SS energy: 1.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -803.895569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.895569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.428641 (E_RNA) where: Base-Base interactions energy: -547.736 where: short stacking energy: -240.880 Base-Backbone interact. energy: 0.110 local terms energy: -257.802419 where: bonds (distance) C4'-P energy: -50.656 bonds (distance) P-C4' energy: -43.804 flat angles C4'-P-C4' energy: -50.587 flat angles P-C4'-P energy: -35.633 tors. eta vs tors. theta energy: -77.122 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: 3, replica: 5 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -802.365085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.365085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.749883 (E_RNA) where: Base-Base interactions energy: -543.167 where: short stacking energy: -228.062 Base-Backbone interact. energy: -0.812 local terms energy: -259.771448 where: bonds (distance) C4'-P energy: -46.128 bonds (distance) P-C4' energy: -49.072 flat angles C4'-P-C4' energy: -54.741 flat angles P-C4'-P energy: -35.782 tors. eta vs tors. theta energy: -74.048 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: 4, replica: 3 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -702.845162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.845162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.465353 (E_RNA) where: Base-Base interactions energy: -485.848 where: short stacking energy: -204.721 Base-Backbone interact. energy: 0.115 local terms energy: -217.732200 where: bonds (distance) C4'-P energy: -37.488 bonds (distance) P-C4' energy: -43.801 flat angles C4'-P-C4' energy: -52.836 flat angles P-C4'-P energy: -29.629 tors. eta vs tors. theta energy: -53.978 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: 10 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -643.333887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.333887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.867865 (E_RNA) where: Base-Base interactions energy: -429.027 where: short stacking energy: -190.318 Base-Backbone interact. energy: 0.277 local terms energy: -215.117932 where: bonds (distance) C4'-P energy: -38.740 bonds (distance) P-C4' energy: -46.276 flat angles C4'-P-C4' energy: -44.982 flat angles P-C4'-P energy: -28.160 tors. eta vs tors. theta energy: -56.961 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: 6, replica: 2 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -643.037665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.037665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.053683 (E_RNA) where: Base-Base interactions energy: -432.837 where: short stacking energy: -183.782 Base-Backbone interact. energy: 0.636 local terms energy: -211.853310 where: bonds (distance) C4'-P energy: -29.705 bonds (distance) P-C4' energy: -41.628 flat angles C4'-P-C4' energy: -52.866 flat angles P-C4'-P energy: -35.055 tors. eta vs tors. theta energy: -52.600 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: 1 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -643.129764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.129764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.714868 (E_RNA) where: Base-Base interactions energy: -424.950 where: short stacking energy: -196.823 Base-Backbone interact. energy: -0.636 local terms energy: -219.129002 where: bonds (distance) C4'-P energy: -37.481 bonds (distance) P-C4' energy: -46.122 flat angles C4'-P-C4' energy: -52.184 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -59.176 Dist. restrs. and SS energy: 1.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -612.773118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.773118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.558254 (E_RNA) where: Base-Base interactions energy: -406.895 where: short stacking energy: -170.480 Base-Backbone interact. energy: -0.429 local terms energy: -208.234775 where: bonds (distance) C4'-P energy: -38.420 bonds (distance) P-C4' energy: -47.258 flat angles C4'-P-C4' energy: -37.725 flat angles P-C4'-P energy: -31.200 tors. eta vs tors. theta energy: -53.632 Dist. restrs. and SS energy: 2.785 (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: 7 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -600.250372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.250372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.248551 (E_RNA) where: Base-Base interactions energy: -415.518 where: short stacking energy: -178.036 Base-Backbone interact. energy: -0.145 local terms energy: -186.585575 where: bonds (distance) C4'-P energy: -37.322 bonds (distance) P-C4' energy: -37.161 flat angles C4'-P-C4' energy: -35.863 flat angles P-C4'-P energy: -26.523 tors. eta vs tors. theta energy: -49.716 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: 10, replica: 6 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -559.652331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.652331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.195439 (E_RNA) where: Base-Base interactions energy: -374.956 where: short stacking energy: -161.778 Base-Backbone interact. energy: -0.985 local terms energy: -184.254347 where: bonds (distance) C4'-P energy: -35.703 bonds (distance) P-C4' energy: -42.112 flat angles C4'-P-C4' energy: -39.655 flat angles P-C4'-P energy: -27.411 tors. eta vs tors. theta energy: -39.373 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -823.934792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.934792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.370468 (E_RNA) where: Base-Base interactions energy: -563.983 where: short stacking energy: -250.412 Base-Backbone interact. energy: -0.210 local terms energy: -261.176942 where: bonds (distance) C4'-P energy: -51.967 bonds (distance) P-C4' energy: -44.101 flat angles C4'-P-C4' energy: -55.526 flat angles P-C4'-P energy: -33.908 tors. eta vs tors. theta energy: -75.675 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: 2, replica: 9 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -810.483154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.483154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.892268 (E_RNA) where: Base-Base interactions energy: -551.117 where: short stacking energy: -229.579 Base-Backbone interact. energy: -0.184 local terms energy: -259.590922 where: bonds (distance) C4'-P energy: -50.840 bonds (distance) P-C4' energy: -47.097 flat angles C4'-P-C4' energy: -53.647 flat angles P-C4'-P energy: -36.783 tors. eta vs tors. theta energy: -71.224 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: 3, replica: 5 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -780.829692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.829692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.487227 (E_RNA) where: Base-Base interactions energy: -540.601 where: short stacking energy: -225.750 Base-Backbone interact. energy: -1.322 local terms energy: -240.564089 where: bonds (distance) C4'-P energy: -45.956 bonds (distance) P-C4' energy: -41.943 flat angles C4'-P-C4' energy: -49.290 flat angles P-C4'-P energy: -33.913 tors. eta vs tors. theta energy: -69.463 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: 399 Temperature: 1.050000 Total energy: -746.928320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.928320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.527643 (E_RNA) where: Base-Base interactions energy: -502.425 where: short stacking energy: -207.671 Base-Backbone interact. energy: -3.026 local terms energy: -243.076346 where: bonds (distance) C4'-P energy: -52.172 bonds (distance) P-C4' energy: -41.819 flat angles C4'-P-C4' energy: -48.080 flat angles P-C4'-P energy: -31.920 tors. eta vs tors. theta energy: -69.084 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: 10 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -660.946842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.946842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.995144 (E_RNA) where: Base-Base interactions energy: -437.509 where: short stacking energy: -203.484 Base-Backbone interact. energy: -0.232 local terms energy: -225.254456 where: bonds (distance) C4'-P energy: -45.271 bonds (distance) P-C4' energy: -49.486 flat angles C4'-P-C4' energy: -45.459 flat angles P-C4'-P energy: -28.323 tors. eta vs tors. theta energy: -56.715 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: 6, replica: 2 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -630.772470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.772470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.729286 (E_RNA) where: Base-Base interactions energy: -412.036 where: short stacking energy: -195.614 Base-Backbone interact. energy: -0.846 local terms energy: -220.847758 where: bonds (distance) C4'-P energy: -37.381 bonds (distance) P-C4' energy: -52.945 flat angles C4'-P-C4' energy: -50.159 flat angles P-C4'-P energy: -25.359 tors. eta vs tors. theta energy: -55.004 Dist. restrs. and SS energy: 2.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -617.540109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.540109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.533897 (E_RNA) where: Base-Base interactions energy: -400.454 where: short stacking energy: -171.926 Base-Backbone interact. energy: -0.113 local terms energy: -217.966876 where: bonds (distance) C4'-P energy: -46.727 bonds (distance) P-C4' energy: -45.002 flat angles C4'-P-C4' energy: -45.837 flat angles P-C4'-P energy: -31.368 tors. eta vs tors. theta energy: -49.033 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -600.688930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.688930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.145880 (E_RNA) where: Base-Base interactions energy: -405.021 where: short stacking energy: -171.937 Base-Backbone interact. energy: 0.037 local terms energy: -196.161974 where: bonds (distance) C4'-P energy: -39.697 bonds (distance) P-C4' energy: -49.116 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -31.930 tors. eta vs tors. theta energy: -44.383 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: 9, replica: 4 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -615.487129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.487129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.228512 (E_RNA) where: Base-Base interactions energy: -432.449 where: short stacking energy: -184.551 Base-Backbone interact. energy: -0.494 local terms energy: -184.285018 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -34.840 flat angles C4'-P-C4' energy: -50.206 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -49.907 Dist. restrs. and SS energy: 1.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -579.657513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.657513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.732129 (E_RNA) where: Base-Base interactions energy: -391.794 where: short stacking energy: -165.663 Base-Backbone interact. energy: -0.837 local terms energy: -188.100992 where: bonds (distance) C4'-P energy: -36.113 bonds (distance) P-C4' energy: -41.482 flat angles C4'-P-C4' energy: -44.662 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -43.416 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: 9 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -834.824994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.824994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.543353 (E_RNA) where: Base-Base interactions energy: -557.964 where: short stacking energy: -229.347 Base-Backbone interact. energy: -1.653 local terms energy: -275.926774 where: bonds (distance) C4'-P energy: -52.933 bonds (distance) P-C4' energy: -47.433 flat angles C4'-P-C4' energy: -54.115 flat angles P-C4'-P energy: -42.802 tors. eta vs tors. theta energy: -78.644 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: 8 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -806.923625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.923625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.316097 (E_RNA) where: Base-Base interactions energy: -547.870 where: short stacking energy: -234.102 Base-Backbone interact. energy: -0.325 local terms energy: -260.120743 where: bonds (distance) C4'-P energy: -48.232 bonds (distance) P-C4' energy: -46.933 flat angles C4'-P-C4' energy: -50.161 flat angles P-C4'-P energy: -39.642 tors. eta vs tors. theta energy: -75.152 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: 3, replica: 5 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -782.698866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.698866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.579023 (E_RNA) where: Base-Base interactions energy: -535.006 where: short stacking energy: -220.042 Base-Backbone interact. energy: -1.318 local terms energy: -247.255477 where: bonds (distance) C4'-P energy: -37.133 bonds (distance) P-C4' energy: -53.759 flat angles C4'-P-C4' energy: -52.078 flat angles P-C4'-P energy: -30.519 tors. eta vs tors. theta energy: -73.767 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: 4, replica: 3 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -756.732719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.732719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.615068 (E_RNA) where: Base-Base interactions energy: -512.646 where: short stacking energy: -216.216 Base-Backbone interact. energy: -1.559 local terms energy: -243.409519 where: bonds (distance) C4'-P energy: -44.259 bonds (distance) P-C4' energy: -50.550 flat angles C4'-P-C4' energy: -52.218 flat angles P-C4'-P energy: -27.689 tors. eta vs tors. theta energy: -68.693 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: 5, replica: 10 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -666.044922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.044922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.293789 (E_RNA) where: Base-Base interactions energy: -448.225 where: short stacking energy: -190.362 Base-Backbone interact. energy: 0.461 local terms energy: -219.529355 where: bonds (distance) C4'-P energy: -40.852 bonds (distance) P-C4' energy: -39.666 flat angles C4'-P-C4' energy: -50.449 flat angles P-C4'-P energy: -32.338 tors. eta vs tors. theta energy: -56.224 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: 6, replica: 2 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -655.356538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.356538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.702804 (E_RNA) where: Base-Base interactions energy: -441.446 where: short stacking energy: -195.750 Base-Backbone interact. energy: 1.314 local terms energy: -216.571182 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -50.321 flat angles C4'-P-C4' energy: -43.464 flat angles P-C4'-P energy: -34.327 tors. eta vs tors. theta energy: -59.683 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: 7, replica: 7 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -646.728859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.728859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.582345 (E_RNA) where: Base-Base interactions energy: -429.840 where: short stacking energy: -187.252 Base-Backbone interact. energy: 0.302 local terms energy: -218.044979 where: bonds (distance) C4'-P energy: -37.723 bonds (distance) P-C4' energy: -40.697 flat angles C4'-P-C4' energy: -52.947 flat angles P-C4'-P energy: -31.370 tors. eta vs tors. theta energy: -55.309 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: 8, replica: 1 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -597.840621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.840621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.936293 (E_RNA) where: Base-Base interactions energy: -398.373 where: short stacking energy: -164.909 Base-Backbone interact. energy: -1.271 local terms energy: -199.291809 where: bonds (distance) C4'-P energy: -37.322 bonds (distance) P-C4' energy: -41.805 flat angles C4'-P-C4' energy: -46.682 flat angles P-C4'-P energy: -28.007 tors. eta vs tors. theta energy: -45.476 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: 6 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -594.578073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.578073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.454907 (E_RNA) where: Base-Base interactions energy: -397.844 where: short stacking energy: -179.616 Base-Backbone interact. energy: 4.196 local terms energy: -201.806963 where: bonds (distance) C4'-P energy: -43.930 bonds (distance) P-C4' energy: -38.362 flat angles C4'-P-C4' energy: -45.028 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -50.318 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: 4 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -566.974584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.974584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.366280 (E_RNA) where: Base-Base interactions energy: -390.983 where: short stacking energy: -164.646 Base-Backbone interact. energy: 0.689 local terms energy: -178.072725 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -39.241 flat angles C4'-P-C4' energy: -40.060 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -47.466 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: 9 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -820.079351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.079351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.773348 (E_RNA) where: Base-Base interactions energy: -570.094 where: short stacking energy: -237.926 Base-Backbone interact. energy: -0.398 local terms energy: -251.280413 where: bonds (distance) C4'-P energy: -44.851 bonds (distance) P-C4' energy: -48.285 flat angles C4'-P-C4' energy: -52.324 flat angles P-C4'-P energy: -34.859 tors. eta vs tors. theta energy: -70.962 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: 2, replica: 5 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -810.642564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.642564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.017235 (E_RNA) where: Base-Base interactions energy: -565.685 where: short stacking energy: -244.662 Base-Backbone interact. energy: -0.152 local terms energy: -248.180196 where: bonds (distance) C4'-P energy: -45.991 bonds (distance) P-C4' energy: -40.309 flat angles C4'-P-C4' energy: -49.758 flat angles P-C4'-P energy: -36.240 tors. eta vs tors. theta energy: -75.883 Dist. restrs. and SS energy: 3.375 (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: 8 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -815.608272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.608272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.693081 (E_RNA) where: Base-Base interactions energy: -558.323 where: short stacking energy: -242.875 Base-Backbone interact. energy: -1.271 local terms energy: -258.099260 where: bonds (distance) C4'-P energy: -48.264 bonds (distance) P-C4' energy: -43.694 flat angles C4'-P-C4' energy: -53.924 flat angles P-C4'-P energy: -34.418 tors. eta vs tors. theta energy: -77.800 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: 4, replica: 3 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -765.141655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.141655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.755127 (E_RNA) where: Base-Base interactions energy: -524.171 where: short stacking energy: -235.727 Base-Backbone interact. energy: -0.890 local terms energy: -240.694457 where: bonds (distance) C4'-P energy: -39.898 bonds (distance) P-C4' energy: -43.394 flat angles C4'-P-C4' energy: -52.866 flat angles P-C4'-P energy: -29.220 tors. eta vs tors. theta energy: -75.317 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: 5, replica: 10 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -672.043377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.043377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.299965 (E_RNA) where: Base-Base interactions energy: -436.953 where: short stacking energy: -189.346 Base-Backbone interact. energy: 0.114 local terms energy: -236.461809 where: bonds (distance) C4'-P energy: -46.037 bonds (distance) P-C4' energy: -56.099 flat angles C4'-P-C4' energy: -48.000 flat angles P-C4'-P energy: -31.630 tors. eta vs tors. theta energy: -54.696 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -653.989466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.989466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.285441 (E_RNA) where: Base-Base interactions energy: -439.147 where: short stacking energy: -195.493 Base-Backbone interact. energy: 1.625 local terms energy: -217.763921 where: bonds (distance) C4'-P energy: -46.164 bonds (distance) P-C4' energy: -35.048 flat angles C4'-P-C4' energy: -48.028 flat angles P-C4'-P energy: -31.358 tors. eta vs tors. theta energy: -57.165 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: 7, replica: 7 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -620.070385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.070385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.139918 (E_RNA) where: Base-Base interactions energy: -417.236 where: short stacking energy: -170.696 Base-Backbone interact. energy: 2.193 local terms energy: -207.096811 where: bonds (distance) C4'-P energy: -41.160 bonds (distance) P-C4' energy: -35.382 flat angles C4'-P-C4' energy: -51.680 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -53.446 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: 8, replica: 6 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -605.419016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.419016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.881343 (E_RNA) where: Base-Base interactions energy: -413.729 where: short stacking energy: -174.980 Base-Backbone interact. energy: 0.421 local terms energy: -192.573444 where: bonds (distance) C4'-P energy: -38.624 bonds (distance) P-C4' energy: -44.146 flat angles C4'-P-C4' energy: -42.262 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -46.202 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -586.157991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.157991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.233973 (E_RNA) where: Base-Base interactions energy: -395.097 where: short stacking energy: -155.797 Base-Backbone interact. energy: -0.589 local terms energy: -191.548251 where: bonds (distance) C4'-P energy: -41.498 bonds (distance) P-C4' energy: -43.116 flat angles C4'-P-C4' energy: -41.646 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -41.018 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -575.191349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.191349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.002278 (E_RNA) where: Base-Base interactions energy: -385.157 where: short stacking energy: -163.968 Base-Backbone interact. energy: -1.045 local terms energy: -189.799979 where: bonds (distance) C4'-P energy: -38.726 bonds (distance) P-C4' energy: -36.663 flat angles C4'-P-C4' energy: -44.559 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -44.340 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: 1, replica: 9 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -818.290203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.290203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.690626 (E_RNA) where: Base-Base interactions energy: -556.241 where: short stacking energy: -242.003 Base-Backbone interact. energy: -0.892 local terms energy: -262.557222 where: bonds (distance) C4'-P energy: -46.500 bonds (distance) P-C4' energy: -45.477 flat angles C4'-P-C4' energy: -57.496 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -79.490 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: 2, replica: 5 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -836.652049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.652049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.812898 (E_RNA) where: Base-Base interactions energy: -576.855 where: short stacking energy: -242.228 Base-Backbone interact. energy: -0.206 local terms energy: -261.752120 where: bonds (distance) C4'-P energy: -45.729 bonds (distance) P-C4' energy: -50.711 flat angles C4'-P-C4' energy: -56.865 flat angles P-C4'-P energy: -36.182 tors. eta vs tors. theta energy: -72.265 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: 3, replica: 8 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -826.668474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.668474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.532145 (E_RNA) where: Base-Base interactions energy: -570.612 where: short stacking energy: -246.441 Base-Backbone interact. energy: -0.218 local terms energy: -258.702613 where: bonds (distance) C4'-P energy: -42.502 bonds (distance) P-C4' energy: -42.490 flat angles C4'-P-C4' energy: -57.852 flat angles P-C4'-P energy: -36.785 tors. eta vs tors. theta energy: -79.074 Dist. restrs. and SS energy: 2.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -765.989539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.989539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.647983 (E_RNA) where: Base-Base interactions energy: -518.092 where: short stacking energy: -229.152 Base-Backbone interact. energy: -0.844 local terms energy: -249.711461 where: bonds (distance) C4'-P energy: -41.896 bonds (distance) P-C4' energy: -44.882 flat angles C4'-P-C4' energy: -52.207 flat angles P-C4'-P energy: -44.883 tors. eta vs tors. theta energy: -65.844 Dist. restrs. and SS energy: 2.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -695.394866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.394866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.703022 (E_RNA) where: Base-Base interactions energy: -466.492 where: short stacking energy: -209.676 Base-Backbone interact. energy: -0.242 local terms energy: -231.968690 where: bonds (distance) C4'-P energy: -43.540 bonds (distance) P-C4' energy: -49.044 flat angles C4'-P-C4' energy: -45.393 flat angles P-C4'-P energy: -36.465 tors. eta vs tors. theta energy: -57.527 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: 6, replica: 10 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -651.068196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.068196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.107475 (E_RNA) where: Base-Base interactions energy: -434.094 where: short stacking energy: -206.004 Base-Backbone interact. energy: -0.278 local terms energy: -217.735580 where: bonds (distance) C4'-P energy: -46.364 bonds (distance) P-C4' energy: -30.071 flat angles C4'-P-C4' energy: -50.474 flat angles P-C4'-P energy: -27.053 tors. eta vs tors. theta energy: -63.774 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -641.864540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.864540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.219606 (E_RNA) where: Base-Base interactions energy: -428.820 where: short stacking energy: -189.237 Base-Backbone interact. energy: -0.959 local terms energy: -213.439846 where: bonds (distance) C4'-P energy: -50.135 bonds (distance) P-C4' energy: -41.231 flat angles C4'-P-C4' energy: -45.688 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -53.732 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: 8, replica: 6 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -601.330517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.330517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.198657 (E_RNA) where: Base-Base interactions energy: -408.179 where: short stacking energy: -168.923 Base-Backbone interact. energy: 1.596 local terms energy: -195.615530 where: bonds (distance) C4'-P energy: -47.416 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -43.220 flat angles P-C4'-P energy: -26.835 tors. eta vs tors. theta energy: -48.695 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -608.826014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.826014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.913847 (E_RNA) where: Base-Base interactions energy: -409.796 where: short stacking energy: -172.161 Base-Backbone interact. energy: 0.877 local terms energy: -201.995440 where: bonds (distance) C4'-P energy: -42.000 bonds (distance) P-C4' energy: -33.815 flat angles C4'-P-C4' energy: -41.762 flat angles P-C4'-P energy: -36.477 tors. eta vs tors. theta energy: -47.941 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: 10, replica: 1 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -572.370783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.370783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.898267 (E_RNA) where: Base-Base interactions energy: -384.717 where: short stacking energy: -161.915 Base-Backbone interact. energy: -1.916 local terms energy: -187.265220 where: bonds (distance) C4'-P energy: -31.522 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -46.507 flat angles P-C4'-P energy: -31.582 tors. eta vs tors. theta energy: -48.216 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: 9 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -821.399004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.399004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.975386 (E_RNA) where: Base-Base interactions energy: -562.113 where: short stacking energy: -239.568 Base-Backbone interact. energy: -1.635 local terms energy: -259.227321 where: bonds (distance) C4'-P energy: -49.329 bonds (distance) P-C4' energy: -48.586 flat angles C4'-P-C4' energy: -49.908 flat angles P-C4'-P energy: -32.896 tors. eta vs tors. theta energy: -78.507 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: 2, replica: 5 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -806.156018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.156018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.984490 (E_RNA) where: Base-Base interactions energy: -569.388 where: short stacking energy: -233.304 Base-Backbone interact. energy: -1.897 local terms energy: -235.699266 where: bonds (distance) C4'-P energy: -38.828 bonds (distance) P-C4' energy: -47.515 flat angles C4'-P-C4' energy: -52.354 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -72.408 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: 3, replica: 8 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -800.834131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.834131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.497950 (E_RNA) where: Base-Base interactions energy: -551.942 where: short stacking energy: -232.874 Base-Backbone interact. energy: 0.131 local terms energy: -249.687007 where: bonds (distance) C4'-P energy: -44.281 bonds (distance) P-C4' energy: -43.629 flat angles C4'-P-C4' energy: -53.597 flat angles P-C4'-P energy: -34.688 tors. eta vs tors. theta energy: -73.492 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: 4, replica: 3 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -759.315661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.315661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.770198 (E_RNA) where: Base-Base interactions energy: -523.003 where: short stacking energy: -220.350 Base-Backbone interact. energy: -0.953 local terms energy: -235.814119 where: bonds (distance) C4'-P energy: -47.242 bonds (distance) P-C4' energy: -34.660 flat angles C4'-P-C4' energy: -55.524 flat angles P-C4'-P energy: -26.811 tors. eta vs tors. theta energy: -71.577 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: 2 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -686.309211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.309211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.050079 (E_RNA) where: Base-Base interactions energy: -466.075 where: short stacking energy: -205.115 Base-Backbone interact. energy: -0.484 local terms energy: -221.491189 where: bonds (distance) C4'-P energy: -42.112 bonds (distance) P-C4' energy: -41.396 flat angles C4'-P-C4' energy: -44.805 flat angles P-C4'-P energy: -28.850 tors. eta vs tors. theta energy: -64.327 Dist. restrs. and SS energy: 1.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -729.618188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.618188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.950842 (E_RNA) where: Base-Base interactions energy: -509.521 where: short stacking energy: -217.129 Base-Backbone interact. energy: -0.648 local terms energy: -219.781926 where: bonds (distance) C4'-P energy: -38.281 bonds (distance) P-C4' energy: -40.695 flat angles C4'-P-C4' energy: -46.878 flat angles P-C4'-P energy: -29.943 tors. eta vs tors. theta energy: -63.985 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -624.307630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.307630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.176953 (E_RNA) where: Base-Base interactions energy: -415.319 where: short stacking energy: -187.195 Base-Backbone interact. energy: -0.280 local terms energy: -209.578065 where: bonds (distance) C4'-P energy: -40.639 bonds (distance) P-C4' energy: -43.096 flat angles C4'-P-C4' energy: -43.781 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -58.147 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: 8, replica: 6 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -611.049546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.049546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.357673 (E_RNA) where: Base-Base interactions energy: -403.884 where: short stacking energy: -175.066 Base-Backbone interact. energy: -1.410 local terms energy: -207.064246 where: bonds (distance) C4'-P energy: -33.760 bonds (distance) P-C4' energy: -44.121 flat angles C4'-P-C4' energy: -45.844 flat angles P-C4'-P energy: -31.614 tors. eta vs tors. theta energy: -51.725 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -595.513387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.513387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.663572 (E_RNA) where: Base-Base interactions energy: -393.821 where: short stacking energy: -177.079 Base-Backbone interact. energy: 0.983 local terms energy: -203.824850 where: bonds (distance) C4'-P energy: -44.525 bonds (distance) P-C4' energy: -48.255 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -31.462 tors. eta vs tors. theta energy: -46.186 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: 10, replica: 1 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -583.261302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.261302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.659340 (E_RNA) where: Base-Base interactions energy: -407.321 where: short stacking energy: -170.574 Base-Backbone interact. energy: -0.764 local terms energy: -176.575032 where: bonds (distance) C4'-P energy: -29.785 bonds (distance) P-C4' energy: -34.698 flat angles C4'-P-C4' energy: -38.167 flat angles P-C4'-P energy: -33.164 tors. eta vs tors. theta energy: -40.762 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: 1, replica: 9 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -824.456528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.456528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.334111 (E_RNA) where: Base-Base interactions energy: -582.800 where: short stacking energy: -253.551 Base-Backbone interact. energy: -0.869 local terms energy: -241.665775 where: bonds (distance) C4'-P energy: -39.155 bonds (distance) P-C4' energy: -45.291 flat angles C4'-P-C4' energy: -53.873 flat angles P-C4'-P energy: -32.207 tors. eta vs tors. theta energy: -71.140 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: 2, replica: 5 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -804.814066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.814066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.153385 (E_RNA) where: Base-Base interactions energy: -565.871 where: short stacking energy: -244.539 Base-Backbone interact. energy: -1.253 local terms energy: -239.030092 where: bonds (distance) C4'-P energy: -42.408 bonds (distance) P-C4' energy: -47.104 flat angles C4'-P-C4' energy: -43.171 flat angles P-C4'-P energy: -33.598 tors. eta vs tors. theta energy: -72.748 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: 8 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -799.040354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.040354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.579464 (E_RNA) where: Base-Base interactions energy: -538.758 where: short stacking energy: -239.702 Base-Backbone interact. energy: -0.615 local terms energy: -261.206163 where: bonds (distance) C4'-P energy: -47.304 bonds (distance) P-C4' energy: -45.311 flat angles C4'-P-C4' energy: -52.683 flat angles P-C4'-P energy: -38.749 tors. eta vs tors. theta energy: -77.159 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: 4, replica: 3 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -754.928857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.928857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.462247 (E_RNA) where: Base-Base interactions energy: -513.462 where: short stacking energy: -229.652 Base-Backbone interact. energy: 0.828 local terms energy: -242.829064 where: bonds (distance) C4'-P energy: -39.578 bonds (distance) P-C4' energy: -47.801 flat angles C4'-P-C4' energy: -55.382 flat angles P-C4'-P energy: -26.901 tors. eta vs tors. theta energy: -73.167 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: 5, replica: 7 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -712.052660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.052660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.124164 (E_RNA) where: Base-Base interactions energy: -498.921 where: short stacking energy: -198.852 Base-Backbone interact. energy: -0.210 local terms energy: -213.992793 where: bonds (distance) C4'-P energy: -37.251 bonds (distance) P-C4' energy: -41.731 flat angles C4'-P-C4' energy: -44.247 flat angles P-C4'-P energy: -34.909 tors. eta vs tors. theta energy: -55.855 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -677.349236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.349236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.087445 (E_RNA) where: Base-Base interactions energy: -451.130 where: short stacking energy: -194.426 Base-Backbone interact. energy: -0.848 local terms energy: -227.109362 where: bonds (distance) C4'-P energy: -32.433 bonds (distance) P-C4' energy: -52.652 flat angles C4'-P-C4' energy: -49.513 flat angles P-C4'-P energy: -28.522 tors. eta vs tors. theta energy: -63.990 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: 6 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -623.338894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.338894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.204361 (E_RNA) where: Base-Base interactions energy: -408.250 where: short stacking energy: -178.114 Base-Backbone interact. energy: -0.539 local terms energy: -216.415047 where: bonds (distance) C4'-P energy: -45.562 bonds (distance) P-C4' energy: -42.640 flat angles C4'-P-C4' energy: -42.793 flat angles P-C4'-P energy: -33.118 tors. eta vs tors. theta energy: -52.301 Dist. restrs. and SS energy: 1.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -601.286715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.286715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.131472 (E_RNA) where: Base-Base interactions energy: -409.041 where: short stacking energy: -175.270 Base-Backbone interact. energy: 1.387 local terms energy: -195.476921 where: bonds (distance) C4'-P energy: -35.213 bonds (distance) P-C4' energy: -36.462 flat angles C4'-P-C4' energy: -48.375 flat angles P-C4'-P energy: -28.600 tors. eta vs tors. theta energy: -46.827 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: 9, replica: 4 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -585.646468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.646468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.675515 (E_RNA) where: Base-Base interactions energy: -382.365 where: short stacking energy: -163.806 Base-Backbone interact. energy: 0.206 local terms energy: -204.516620 where: bonds (distance) C4'-P energy: -49.890 bonds (distance) P-C4' energy: -39.115 flat angles C4'-P-C4' energy: -47.407 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -44.208 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -599.710488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.710488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.047652 (E_RNA) where: Base-Base interactions energy: -407.465 where: short stacking energy: -172.991 Base-Backbone interact. energy: -1.235 local terms energy: -193.348585 where: bonds (distance) C4'-P energy: -30.352 bonds (distance) P-C4' energy: -37.938 flat angles C4'-P-C4' energy: -39.848 flat angles P-C4'-P energy: -36.105 tors. eta vs tors. theta energy: -49.105 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: 1, replica: 9 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -813.902926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.902926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.482906 (E_RNA) where: Base-Base interactions energy: -560.289 where: short stacking energy: -252.215 Base-Backbone interact. energy: -1.239 local terms energy: -253.954675 where: bonds (distance) C4'-P energy: -48.459 bonds (distance) P-C4' energy: -36.837 flat angles C4'-P-C4' energy: -51.746 flat angles P-C4'-P energy: -36.498 tors. eta vs tors. theta energy: -80.415 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: 8 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -801.677035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.677035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.247617 (E_RNA) where: Base-Base interactions energy: -548.644 where: short stacking energy: -244.938 Base-Backbone interact. energy: -0.731 local terms energy: -253.873043 where: bonds (distance) C4'-P energy: -45.041 bonds (distance) P-C4' energy: -40.046 flat angles C4'-P-C4' energy: -57.221 flat angles P-C4'-P energy: -35.488 tors. eta vs tors. theta energy: -76.077 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: 3, replica: 5 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -784.737064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.737064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.538765 (E_RNA) where: Base-Base interactions energy: -540.932 where: short stacking energy: -224.987 Base-Backbone interact. energy: -0.522 local terms energy: -244.084644 where: bonds (distance) C4'-P energy: -44.212 bonds (distance) P-C4' energy: -44.537 flat angles C4'-P-C4' energy: -52.593 flat angles P-C4'-P energy: -33.237 tors. eta vs tors. theta energy: -69.506 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -738.437399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.437399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.348301 (E_RNA) where: Base-Base interactions energy: -531.067 where: short stacking energy: -217.930 Base-Backbone interact. energy: -0.778 local terms energy: -208.503550 where: bonds (distance) C4'-P energy: -34.717 bonds (distance) P-C4' energy: -37.878 flat angles C4'-P-C4' energy: -51.534 flat angles P-C4'-P energy: -27.048 tors. eta vs tors. theta energy: -57.327 Dist. restrs. and SS energy: 1.911 (S_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: 405 Temperature: 1.100000 Total energy: -715.394501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.394501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.831562 (E_RNA) where: Base-Base interactions energy: -489.046 where: short stacking energy: -210.634 Base-Backbone interact. energy: -0.563 local terms energy: -227.223126 where: bonds (distance) C4'-P energy: -37.936 bonds (distance) P-C4' energy: -41.399 flat angles C4'-P-C4' energy: -45.620 flat angles P-C4'-P energy: -37.077 tors. eta vs tors. theta energy: -65.190 Dist. restrs. and SS energy: 1.437 (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: 405 Temperature: 1.150000 Total energy: -674.482571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.482571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.206719 (E_RNA) where: Base-Base interactions energy: -442.872 where: short stacking energy: -200.633 Base-Backbone interact. energy: -2.469 local terms energy: -229.865813 where: bonds (distance) C4'-P energy: -48.021 bonds (distance) P-C4' energy: -38.802 flat angles C4'-P-C4' energy: -53.023 flat angles P-C4'-P energy: -28.951 tors. eta vs tors. theta energy: -61.070 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -653.187935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.187935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.288946 (E_RNA) where: Base-Base interactions energy: -442.309 where: short stacking energy: -197.054 Base-Backbone interact. energy: -1.073 local terms energy: -211.906182 where: bonds (distance) C4'-P energy: -46.926 bonds (distance) P-C4' energy: -31.946 flat angles C4'-P-C4' energy: -44.797 flat angles P-C4'-P energy: -31.404 tors. eta vs tors. theta energy: -56.834 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: 4 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -618.955279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.955279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.040253 (E_RNA) where: Base-Base interactions energy: -414.629 where: short stacking energy: -193.358 Base-Backbone interact. energy: -0.425 local terms energy: -204.985968 where: bonds (distance) C4'-P energy: -35.879 bonds (distance) P-C4' energy: -39.945 flat angles C4'-P-C4' energy: -47.803 flat angles P-C4'-P energy: -31.772 tors. eta vs tors. theta energy: -49.587 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: 9, replica: 10 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -588.315525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.315525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.024687 (E_RNA) where: Base-Base interactions energy: -414.355 where: short stacking energy: -171.133 Base-Backbone interact. energy: -0.536 local terms energy: -175.133220 where: bonds (distance) C4'-P energy: -34.875 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -45.639 flat angles P-C4'-P energy: -27.695 tors. eta vs tors. theta energy: -45.150 Dist. restrs. and SS energy: 1.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -578.391235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.391235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.801132 (E_RNA) where: Base-Base interactions energy: -391.158 where: short stacking energy: -174.333 Base-Backbone interact. energy: 0.133 local terms energy: -189.776587 where: bonds (distance) C4'-P energy: -32.862 bonds (distance) P-C4' energy: -43.369 flat angles C4'-P-C4' energy: -46.534 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -46.256 Dist. restrs. and SS energy: 2.410 (S_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: 406 Temperature: 0.900000 Total energy: -825.724183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.724183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.479644 (E_RNA) where: Base-Base interactions energy: -560.519 where: short stacking energy: -258.036 Base-Backbone interact. energy: -1.301 local terms energy: -264.659191 where: bonds (distance) C4'-P energy: -41.330 bonds (distance) P-C4' energy: -56.481 flat angles C4'-P-C4' energy: -54.406 flat angles P-C4'-P energy: -34.548 tors. eta vs tors. theta energy: -77.893 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: 2, replica: 8 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -789.648665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.648665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.446741 (E_RNA) where: Base-Base interactions energy: -542.425 where: short stacking energy: -234.003 Base-Backbone interact. energy: -0.758 local terms energy: -248.263926 where: bonds (distance) C4'-P energy: -40.418 bonds (distance) P-C4' energy: -46.069 flat angles C4'-P-C4' energy: -47.894 flat angles P-C4'-P energy: -39.056 tors. eta vs tors. theta energy: -74.827 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: 7 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -781.958213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.958213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.814266 (E_RNA) where: Base-Base interactions energy: -542.522 where: short stacking energy: -216.457 Base-Backbone interact. energy: 0.451 local terms energy: -240.743838 where: bonds (distance) C4'-P energy: -41.820 bonds (distance) P-C4' energy: -43.809 flat angles C4'-P-C4' energy: -51.734 flat angles P-C4'-P energy: -39.963 tors. eta vs tors. theta energy: -63.417 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: 4, replica: 5 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -749.916514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.916514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.654628 (E_RNA) where: Base-Base interactions energy: -525.284 where: short stacking energy: -208.395 Base-Backbone interact. energy: -1.340 local terms energy: -224.030817 where: bonds (distance) C4'-P energy: -41.242 bonds (distance) P-C4' energy: -42.219 flat angles C4'-P-C4' energy: -48.847 flat angles P-C4'-P energy: -28.590 tors. eta vs tors. theta energy: -63.133 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: 406 Temperature: 1.100000 Total energy: -694.306786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.306786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.952901 (E_RNA) where: Base-Base interactions energy: -462.750 where: short stacking energy: -197.057 Base-Backbone interact. energy: -0.254 local terms energy: -231.949479 where: bonds (distance) C4'-P energy: -43.195 bonds (distance) P-C4' energy: -46.434 flat angles C4'-P-C4' energy: -45.705 flat angles P-C4'-P energy: -33.698 tors. eta vs tors. theta energy: -62.918 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: 6 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -641.531209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.531209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.144885 (E_RNA) where: Base-Base interactions energy: -440.215 where: short stacking energy: -200.455 Base-Backbone interact. energy: -0.040 local terms energy: -203.890368 where: bonds (distance) C4'-P energy: -36.404 bonds (distance) P-C4' energy: -32.199 flat angles C4'-P-C4' energy: -40.049 flat angles P-C4'-P energy: -34.229 tors. eta vs tors. theta energy: -61.010 Dist. restrs. and SS energy: 2.614 (S_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: -628.029186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.029186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.561122 (E_RNA) where: Base-Base interactions energy: -413.693 where: short stacking energy: -169.336 Base-Backbone interact. energy: -0.302 local terms energy: -215.565710 where: bonds (distance) C4'-P energy: -38.743 bonds (distance) P-C4' energy: -45.442 flat angles C4'-P-C4' energy: -53.264 flat angles P-C4'-P energy: -33.148 tors. eta vs tors. theta energy: -44.968 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: 8, replica: 2 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -651.656234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.656234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.483936 (E_RNA) where: Base-Base interactions energy: -433.255 where: short stacking energy: -194.859 Base-Backbone interact. energy: -1.602 local terms energy: -217.627686 where: bonds (distance) C4'-P energy: -44.630 bonds (distance) P-C4' energy: -43.073 flat angles C4'-P-C4' energy: -45.710 flat angles P-C4'-P energy: -26.542 tors. eta vs tors. theta energy: -57.673 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -612.787334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.787334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.244391 (E_RNA) where: Base-Base interactions energy: -408.698 where: short stacking energy: -179.638 Base-Backbone interact. energy: -0.331 local terms energy: -205.214489 where: bonds (distance) C4'-P energy: -40.313 bonds (distance) P-C4' energy: -33.378 flat angles C4'-P-C4' energy: -48.735 flat angles P-C4'-P energy: -27.729 tors. eta vs tors. theta energy: -55.058 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: 1 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -586.108392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.108392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.901192 (E_RNA) where: Base-Base interactions energy: -387.144 where: short stacking energy: -157.323 Base-Backbone interact. energy: 0.434 local terms energy: -200.191240 where: bonds (distance) C4'-P energy: -44.967 bonds (distance) P-C4' energy: -34.736 flat angles C4'-P-C4' energy: -41.538 flat angles P-C4'-P energy: -26.611 tors. eta vs tors. theta energy: -52.339 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: 1, replica: 9 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -802.571151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.571151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.447060 (E_RNA) where: Base-Base interactions energy: -540.428 where: short stacking energy: -241.301 Base-Backbone interact. energy: -1.882 local terms energy: -261.136537 where: bonds (distance) C4'-P energy: -52.262 bonds (distance) P-C4' energy: -42.430 flat angles C4'-P-C4' energy: -56.752 flat angles P-C4'-P energy: -35.191 tors. eta vs tors. theta energy: -74.501 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: 2, replica: 8 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -806.162351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.162351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.584587 (E_RNA) where: Base-Base interactions energy: -551.370 where: short stacking energy: -222.858 Base-Backbone interact. energy: -0.506 local terms energy: -256.708303 where: bonds (distance) C4'-P energy: -48.404 bonds (distance) P-C4' energy: -49.046 flat angles C4'-P-C4' energy: -53.886 flat angles P-C4'-P energy: -35.779 tors. eta vs tors. theta energy: -69.593 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: 3, replica: 7 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -777.472773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.472773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.328607 (E_RNA) where: Base-Base interactions energy: -540.342 where: short stacking energy: -212.054 Base-Backbone interact. energy: -0.717 local terms energy: -237.269382 where: bonds (distance) C4'-P energy: -47.365 bonds (distance) P-C4' energy: -46.846 flat angles C4'-P-C4' energy: -49.124 flat angles P-C4'-P energy: -27.738 tors. eta vs tors. theta energy: -66.196 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: 4, replica: 5 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -749.885758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.885758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.299546 (E_RNA) where: Base-Base interactions energy: -522.428 where: short stacking energy: -204.210 Base-Backbone interact. energy: -1.560 local terms energy: -226.311807 where: bonds (distance) C4'-P energy: -34.343 bonds (distance) P-C4' energy: -41.607 flat angles C4'-P-C4' energy: -53.289 flat angles P-C4'-P energy: -34.834 tors. eta vs tors. theta energy: -62.239 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -649.219548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.219548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.966695 (E_RNA) where: Base-Base interactions energy: -434.305 where: short stacking energy: -191.834 Base-Backbone interact. energy: -0.598 local terms energy: -216.063923 where: bonds (distance) C4'-P energy: -45.193 bonds (distance) P-C4' energy: -34.613 flat angles C4'-P-C4' energy: -52.819 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -64.545 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: 6, replica: 6 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -651.594239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.594239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.781445 (E_RNA) where: Base-Base interactions energy: -432.774 where: short stacking energy: -184.548 Base-Backbone interact. energy: -1.097 local terms energy: -218.910788 where: bonds (distance) C4'-P energy: -48.662 bonds (distance) P-C4' energy: -46.591 flat angles C4'-P-C4' energy: -45.436 flat angles P-C4'-P energy: -28.347 tors. eta vs tors. theta energy: -49.874 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: 7, replica: 4 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -616.914500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.914500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.444062 (E_RNA) where: Base-Base interactions energy: -411.733 where: short stacking energy: -179.612 Base-Backbone interact. energy: 3.569 local terms energy: -210.279478 where: bonds (distance) C4'-P energy: -38.216 bonds (distance) P-C4' energy: -45.414 flat angles C4'-P-C4' energy: -43.699 flat angles P-C4'-P energy: -33.753 tors. eta vs tors. theta energy: -49.198 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: 8, replica: 10 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -605.341183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.341183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.536312 (E_RNA) where: Base-Base interactions energy: -388.191 where: short stacking energy: -160.345 Base-Backbone interact. energy: -1.130 local terms energy: -217.216002 where: bonds (distance) C4'-P energy: -47.437 bonds (distance) P-C4' energy: -49.774 flat angles C4'-P-C4' energy: -42.038 flat angles P-C4'-P energy: -30.599 tors. eta vs tors. theta energy: -47.369 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: 9, replica: 2 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -618.011516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.011516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.096366 (E_RNA) where: Base-Base interactions energy: -424.849 where: short stacking energy: -177.054 Base-Backbone interact. energy: -0.836 local terms energy: -194.411340 where: bonds (distance) C4'-P energy: -39.018 bonds (distance) P-C4' energy: -35.705 flat angles C4'-P-C4' energy: -47.119 flat angles P-C4'-P energy: -26.483 tors. eta vs tors. theta energy: -46.085 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: 10, replica: 1 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -586.207441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.207441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.338643 (E_RNA) where: Base-Base interactions energy: -385.437 where: short stacking energy: -167.674 Base-Backbone interact. energy: 0.647 local terms energy: -203.548513 where: bonds (distance) C4'-P energy: -39.882 bonds (distance) P-C4' energy: -39.763 flat angles C4'-P-C4' energy: -41.191 flat angles P-C4'-P energy: -28.441 tors. eta vs tors. theta energy: -54.271 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: 1, replica: 9 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -816.739581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.739581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.583056 (E_RNA) where: Base-Base interactions energy: -560.667 where: short stacking energy: -255.548 Base-Backbone interact. energy: 1.068 local terms energy: -257.983369 where: bonds (distance) C4'-P energy: -45.669 bonds (distance) P-C4' energy: -50.756 flat angles C4'-P-C4' energy: -48.426 flat angles P-C4'-P energy: -35.861 tors. eta vs tors. theta energy: -77.271 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -820.306379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.306379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.113184 (E_RNA) where: Base-Base interactions energy: -555.525 where: short stacking energy: -245.120 Base-Backbone interact. energy: 0.706 local terms energy: -269.294486 where: bonds (distance) C4'-P energy: -47.052 bonds (distance) P-C4' energy: -47.452 flat angles C4'-P-C4' energy: -53.806 flat angles P-C4'-P energy: -42.264 tors. eta vs tors. theta energy: -78.720 Dist. restrs. and SS energy: 3.807 (S_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: 408 Temperature: 1.000000 Total energy: -781.067526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.067526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.933808 (E_RNA) where: Base-Base interactions energy: -531.299 where: short stacking energy: -217.639 Base-Backbone interact. energy: -0.910 local terms energy: -251.724736 where: bonds (distance) C4'-P energy: -44.412 bonds (distance) P-C4' energy: -49.828 flat angles C4'-P-C4' energy: -47.962 flat angles P-C4'-P energy: -36.407 tors. eta vs tors. theta energy: -73.116 Dist. restrs. and SS energy: 2.866 (S_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: 408 Temperature: 1.050000 Total energy: -767.737468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.737468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.346642 (E_RNA) where: Base-Base interactions energy: -529.441 where: short stacking energy: -229.370 Base-Backbone interact. energy: -0.987 local terms energy: -237.919263 where: bonds (distance) C4'-P energy: -35.919 bonds (distance) P-C4' energy: -46.406 flat angles C4'-P-C4' energy: -53.461 flat angles P-C4'-P energy: -33.085 tors. eta vs tors. theta energy: -69.048 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -664.160769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.160769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.322696 (E_RNA) where: Base-Base interactions energy: -449.619 where: short stacking energy: -205.281 Base-Backbone interact. energy: -0.169 local terms energy: -216.534904 where: bonds (distance) C4'-P energy: -33.374 bonds (distance) P-C4' energy: -44.017 flat angles C4'-P-C4' energy: -47.166 flat angles P-C4'-P energy: -33.093 tors. eta vs tors. theta energy: -58.885 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: 6, replica: 3 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -634.827587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.827587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.075799 (E_RNA) where: Base-Base interactions energy: -432.644 where: short stacking energy: -195.277 Base-Backbone interact. energy: -1.657 local terms energy: -201.775154 where: bonds (distance) C4'-P energy: -33.997 bonds (distance) P-C4' energy: -45.609 flat angles C4'-P-C4' energy: -49.607 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -52.933 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: 7, replica: 10 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -636.149038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.149038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.918532 (E_RNA) where: Base-Base interactions energy: -423.436 where: short stacking energy: -192.698 Base-Backbone interact. energy: -0.780 local terms energy: -213.703239 where: bonds (distance) C4'-P energy: -39.088 bonds (distance) P-C4' energy: -47.222 flat angles C4'-P-C4' energy: -49.150 flat angles P-C4'-P energy: -28.968 tors. eta vs tors. theta energy: -49.276 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: 8, replica: 4 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -606.906093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.906093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.189528 (E_RNA) where: Base-Base interactions energy: -415.883 where: short stacking energy: -167.814 Base-Backbone interact. energy: 0.415 local terms energy: -192.721529 where: bonds (distance) C4'-P energy: -38.941 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -41.980 flat angles P-C4'-P energy: -28.880 tors. eta vs tors. theta energy: -54.112 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: 9, replica: 1 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -605.187292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.187292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.890564 (E_RNA) where: Base-Base interactions energy: -400.314 where: short stacking energy: -161.763 Base-Backbone interact. energy: -0.327 local terms energy: -206.249567 where: bonds (distance) C4'-P energy: -36.421 bonds (distance) P-C4' energy: -45.272 flat angles C4'-P-C4' energy: -46.481 flat angles P-C4'-P energy: -30.293 tors. eta vs tors. theta energy: -47.783 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: 10, replica: 2 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -606.375421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.375421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.765417 (E_RNA) where: Base-Base interactions energy: -394.797 where: short stacking energy: -174.112 Base-Backbone interact. energy: -0.700 local terms energy: -213.269058 where: bonds (distance) C4'-P energy: -51.070 bonds (distance) P-C4' energy: -40.372 flat angles C4'-P-C4' energy: -37.750 flat angles P-C4'-P energy: -28.779 tors. eta vs tors. theta energy: -55.299 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: 1, replica: 9 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -820.816077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.816077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.670097 (E_RNA) where: Base-Base interactions energy: -565.441 where: short stacking energy: -247.809 Base-Backbone interact. energy: -0.076 local terms energy: -257.153668 where: bonds (distance) C4'-P energy: -43.154 bonds (distance) P-C4' energy: -43.632 flat angles C4'-P-C4' energy: -53.871 flat angles P-C4'-P energy: -36.029 tors. eta vs tors. theta energy: -80.468 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: 2, replica: 8 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -821.779303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.779303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.921358 (E_RNA) where: Base-Base interactions energy: -551.772 where: short stacking energy: -237.670 Base-Backbone interact. energy: 0.794 local terms energy: -271.942907 where: bonds (distance) C4'-P energy: -48.645 bonds (distance) P-C4' energy: -50.443 flat angles C4'-P-C4' energy: -56.092 flat angles P-C4'-P energy: -40.206 tors. eta vs tors. theta energy: -76.557 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: 3, replica: 7 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -763.550328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.550328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.014095 (E_RNA) where: Base-Base interactions energy: -523.627 where: short stacking energy: -205.630 Base-Backbone interact. energy: 1.269 local terms energy: -241.655320 where: bonds (distance) C4'-P energy: -38.096 bonds (distance) P-C4' energy: -45.392 flat angles C4'-P-C4' energy: -54.569 flat angles P-C4'-P energy: -36.684 tors. eta vs tors. theta energy: -66.914 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -752.318578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.318578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.717320 (E_RNA) where: Base-Base interactions energy: -536.720 where: short stacking energy: -215.458 Base-Backbone interact. energy: -0.658 local terms energy: -217.339533 where: bonds (distance) C4'-P energy: -29.074 bonds (distance) P-C4' energy: -41.188 flat angles C4'-P-C4' energy: -44.966 flat angles P-C4'-P energy: -39.534 tors. eta vs tors. theta energy: -62.578 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: 5, replica: 6 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -658.912143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.912143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.883413 (E_RNA) where: Base-Base interactions energy: -431.248 where: short stacking energy: -189.785 Base-Backbone interact. energy: -0.330 local terms energy: -229.306010 where: bonds (distance) C4'-P energy: -41.019 bonds (distance) P-C4' energy: -52.473 flat angles C4'-P-C4' energy: -53.382 flat angles P-C4'-P energy: -28.632 tors. eta vs tors. theta energy: -53.799 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: 6, replica: 10 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -628.153852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.153852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.570962 (E_RNA) where: Base-Base interactions energy: -414.211 where: short stacking energy: -171.569 Base-Backbone interact. energy: -0.196 local terms energy: -215.163945 where: bonds (distance) C4'-P energy: -41.007 bonds (distance) P-C4' energy: -39.662 flat angles C4'-P-C4' energy: -43.710 flat angles P-C4'-P energy: -33.512 tors. eta vs tors. theta energy: -57.274 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -613.989354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.989354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.246805 (E_RNA) where: Base-Base interactions energy: -417.812 where: short stacking energy: -171.926 Base-Backbone interact. energy: -0.829 local terms energy: -197.605480 where: bonds (distance) C4'-P energy: -44.145 bonds (distance) P-C4' energy: -45.234 flat angles C4'-P-C4' energy: -47.873 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -38.934 Dist. restrs. and SS energy: 2.257 (S_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: 409 Temperature: 1.250000 Total energy: -625.851887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.851887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.790110 (E_RNA) where: Base-Base interactions energy: -412.229 where: short stacking energy: -181.290 Base-Backbone interact. energy: -0.218 local terms energy: -214.342893 where: bonds (distance) C4'-P energy: -43.616 bonds (distance) P-C4' energy: -43.765 flat angles C4'-P-C4' energy: -43.148 flat angles P-C4'-P energy: -35.347 tors. eta vs tors. theta energy: -48.467 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -603.307961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.307961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.114584 (E_RNA) where: Base-Base interactions energy: -406.932 where: short stacking energy: -179.374 Base-Backbone interact. energy: 3.631 local terms energy: -201.814385 where: bonds (distance) C4'-P energy: -33.514 bonds (distance) P-C4' energy: -40.173 flat angles C4'-P-C4' energy: -47.816 flat angles P-C4'-P energy: -28.365 tors. eta vs tors. theta energy: -51.945 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: 2 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -581.730714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.730714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.882590 (E_RNA) where: Base-Base interactions energy: -397.616 where: short stacking energy: -160.752 Base-Backbone interact. energy: -1.370 local terms energy: -183.896467 where: bonds (distance) C4'-P energy: -32.366 bonds (distance) P-C4' energy: -32.788 flat angles C4'-P-C4' energy: -36.856 flat angles P-C4'-P energy: -31.727 tors. eta vs tors. theta energy: -50.160 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: 1, replica: 9 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -827.595745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.595745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.328106 (E_RNA) where: Base-Base interactions energy: -568.373 where: short stacking energy: -242.263 Base-Backbone interact. energy: -1.905 local terms energy: -258.050280 where: bonds (distance) C4'-P energy: -48.357 bonds (distance) P-C4' energy: -42.848 flat angles C4'-P-C4' energy: -57.229 flat angles P-C4'-P energy: -32.873 tors. eta vs tors. theta energy: -76.743 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: 8 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -805.986646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.986646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.673488 (E_RNA) where: Base-Base interactions energy: -550.463 where: short stacking energy: -238.555 Base-Backbone interact. energy: -0.239 local terms energy: -257.972116 where: bonds (distance) C4'-P energy: -43.632 bonds (distance) P-C4' energy: -49.893 flat angles C4'-P-C4' energy: -51.233 flat angles P-C4'-P energy: -33.698 tors. eta vs tors. theta energy: -79.515 Dist. restrs. and SS energy: 2.687 (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: 5 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -783.685248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.685248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.241492 (E_RNA) where: Base-Base interactions energy: -524.020 where: short stacking energy: -249.203 Base-Backbone interact. energy: -0.549 local terms energy: -260.671887 where: bonds (distance) C4'-P energy: -39.672 bonds (distance) P-C4' energy: -54.280 flat angles C4'-P-C4' energy: -58.137 flat angles P-C4'-P energy: -37.193 tors. eta vs tors. theta energy: -71.389 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: 4, replica: 7 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -754.638280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.638280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.262234 (E_RNA) where: Base-Base interactions energy: -514.626 where: short stacking energy: -228.279 Base-Backbone interact. energy: -1.397 local terms energy: -240.238849 where: bonds (distance) C4'-P energy: -43.697 bonds (distance) P-C4' energy: -44.858 flat angles C4'-P-C4' energy: -49.633 flat angles P-C4'-P energy: -30.995 tors. eta vs tors. theta energy: -71.055 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: 10 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -650.365552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.365552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.321449 (E_RNA) where: Base-Base interactions energy: -423.037 where: short stacking energy: -190.017 Base-Backbone interact. energy: -1.425 local terms energy: -227.859340 where: bonds (distance) C4'-P energy: -46.514 bonds (distance) P-C4' energy: -40.776 flat angles C4'-P-C4' energy: -51.822 flat angles P-C4'-P energy: -32.594 tors. eta vs tors. theta energy: -56.153 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: 6, replica: 6 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -634.896595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.896595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.929825 (E_RNA) where: Base-Base interactions energy: -407.136 where: short stacking energy: -188.899 Base-Backbone interact. energy: -1.308 local terms energy: -228.485808 where: bonds (distance) C4'-P energy: -38.184 bonds (distance) P-C4' energy: -53.732 flat angles C4'-P-C4' energy: -49.118 flat angles P-C4'-P energy: -35.946 tors. eta vs tors. theta energy: -51.506 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: 7, replica: 4 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -625.288779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.288779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.934653 (E_RNA) where: Base-Base interactions energy: -420.779 where: short stacking energy: -181.040 Base-Backbone interact. energy: -0.141 local terms energy: -207.014783 where: bonds (distance) C4'-P energy: -31.885 bonds (distance) P-C4' energy: -40.836 flat angles C4'-P-C4' energy: -46.493 flat angles P-C4'-P energy: -31.481 tors. eta vs tors. theta energy: -56.320 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: 8, replica: 3 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -622.260354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.260354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.800735 (E_RNA) where: Base-Base interactions energy: -424.998 where: short stacking energy: -179.414 Base-Backbone interact. energy: 0.525 local terms energy: -198.328246 where: bonds (distance) C4'-P energy: -39.981 bonds (distance) P-C4' energy: -45.587 flat angles C4'-P-C4' energy: -42.710 flat angles P-C4'-P energy: -30.644 tors. eta vs tors. theta energy: -39.406 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: 9, replica: 1 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -605.339187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.339187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.317105 (E_RNA) where: Base-Base interactions energy: -394.522 where: short stacking energy: -171.782 Base-Backbone interact. energy: -0.500 local terms energy: -212.294678 where: bonds (distance) C4'-P energy: -42.963 bonds (distance) P-C4' energy: -37.046 flat angles C4'-P-C4' energy: -42.585 flat angles P-C4'-P energy: -30.373 tors. eta vs tors. theta energy: -59.327 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: 10, replica: 2 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -572.301441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.301441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.318035 (E_RNA) where: Base-Base interactions energy: -379.111 where: short stacking energy: -175.785 Base-Backbone interact. energy: -0.899 local terms energy: -193.308110 where: bonds (distance) C4'-P energy: -32.606 bonds (distance) P-C4' energy: -40.147 flat angles C4'-P-C4' energy: -43.526 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -53.266 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -810.433979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.433979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.440570 (E_RNA) where: Base-Base interactions energy: -553.122 where: short stacking energy: -242.663 Base-Backbone interact. energy: -1.544 local terms energy: -256.774214 where: bonds (distance) C4'-P energy: -44.962 bonds (distance) P-C4' energy: -44.738 flat angles C4'-P-C4' energy: -50.319 flat angles P-C4'-P energy: -39.961 tors. eta vs tors. theta energy: -76.795 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: 2, replica: 5 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -815.435678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.435678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.730929 (E_RNA) where: Base-Base interactions energy: -564.313 where: short stacking energy: -233.839 Base-Backbone interact. energy: -0.794 local terms energy: -251.624216 where: bonds (distance) C4'-P energy: -37.879 bonds (distance) P-C4' energy: -51.265 flat angles C4'-P-C4' energy: -52.159 flat angles P-C4'-P energy: -30.652 tors. eta vs tors. theta energy: -79.669 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: 3, replica: 8 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -800.638648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.638648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.923425 (E_RNA) where: Base-Base interactions energy: -555.487 where: short stacking energy: -239.573 Base-Backbone interact. energy: -0.407 local terms energy: -247.029490 where: bonds (distance) C4'-P energy: -39.260 bonds (distance) P-C4' energy: -40.085 flat angles C4'-P-C4' energy: -50.718 flat angles P-C4'-P energy: -37.017 tors. eta vs tors. theta energy: -79.950 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) ================================== temp. level: 4, replica: 7 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -766.989443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.989443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.685909 (E_RNA) where: Base-Base interactions energy: -525.023 where: short stacking energy: -213.180 Base-Backbone interact. energy: 0.546 local terms energy: -244.209532 where: bonds (distance) C4'-P energy: -42.408 bonds (distance) P-C4' energy: -48.210 flat angles C4'-P-C4' energy: -46.932 flat angles P-C4'-P energy: -34.962 tors. eta vs tors. theta energy: -71.698 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: 10 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -650.385706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.385706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.730926 (E_RNA) where: Base-Base interactions energy: -424.054 where: short stacking energy: -182.698 Base-Backbone interact. energy: 2.318 local terms energy: -229.994244 where: bonds (distance) C4'-P energy: -39.180 bonds (distance) P-C4' energy: -51.645 flat angles C4'-P-C4' energy: -47.664 flat angles P-C4'-P energy: -28.874 tors. eta vs tors. theta energy: -62.632 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: 6 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -655.094324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.094324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.429238 (E_RNA) where: Base-Base interactions energy: -439.418 where: short stacking energy: -177.475 Base-Backbone interact. energy: 0.056 local terms energy: -217.067894 where: bonds (distance) C4'-P energy: -38.176 bonds (distance) P-C4' energy: -38.847 flat angles C4'-P-C4' energy: -52.796 flat angles P-C4'-P energy: -27.762 tors. eta vs tors. theta energy: -59.487 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: 7, replica: 4 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -616.760408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.760408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.494476 (E_RNA) where: Base-Base interactions energy: -407.389 where: short stacking energy: -163.742 Base-Backbone interact. energy: -0.689 local terms energy: -210.415673 where: bonds (distance) C4'-P energy: -37.075 bonds (distance) P-C4' energy: -47.652 flat angles C4'-P-C4' energy: -45.447 flat angles P-C4'-P energy: -32.617 tors. eta vs tors. theta energy: -47.624 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: 8, replica: 3 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -586.360390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.360390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.480517 (E_RNA) where: Base-Base interactions energy: -391.187 where: short stacking energy: -164.317 Base-Backbone interact. energy: -1.060 local terms energy: -195.233822 where: bonds (distance) C4'-P energy: -43.168 bonds (distance) P-C4' energy: -39.881 flat angles C4'-P-C4' energy: -36.122 flat angles P-C4'-P energy: -31.678 tors. eta vs tors. theta energy: -44.385 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -618.216183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.216183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.964715 (E_RNA) where: Base-Base interactions energy: -442.114 where: short stacking energy: -175.868 Base-Backbone interact. energy: 0.182 local terms energy: -177.033477 where: bonds (distance) C4'-P energy: -33.170 bonds (distance) P-C4' energy: -30.116 flat angles C4'-P-C4' energy: -44.150 flat angles P-C4'-P energy: -9.835 tors. eta vs tors. theta energy: -59.761 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: 10, replica: 2 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -594.283144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.283144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.613431 (E_RNA) where: Base-Base interactions energy: -404.062 where: short stacking energy: -167.112 Base-Backbone interact. energy: -0.272 local terms energy: -192.278846 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -39.984 flat angles C4'-P-C4' energy: -42.685 flat angles P-C4'-P energy: -25.887 tors. eta vs tors. theta energy: -51.662 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: 1, replica: 5 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -829.827123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.827123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.640090 (E_RNA) where: Base-Base interactions energy: -569.007 where: short stacking energy: -240.537 Base-Backbone interact. energy: -0.847 local terms energy: -261.785864 where: bonds (distance) C4'-P energy: -49.039 bonds (distance) P-C4' energy: -45.897 flat angles C4'-P-C4' energy: -51.545 flat angles P-C4'-P energy: -36.524 tors. eta vs tors. theta energy: -78.781 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: 9 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -800.456688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.456688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.754762 (E_RNA) where: Base-Base interactions energy: -550.575 where: short stacking energy: -236.271 Base-Backbone interact. energy: -0.521 local terms energy: -249.658852 where: bonds (distance) C4'-P energy: -48.354 bonds (distance) P-C4' energy: -44.912 flat angles C4'-P-C4' energy: -53.277 flat angles P-C4'-P energy: -29.284 tors. eta vs tors. theta energy: -73.831 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -772.861946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.861946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.421896 (E_RNA) where: Base-Base interactions energy: -534.192 where: short stacking energy: -237.336 Base-Backbone interact. energy: -0.217 local terms energy: -239.013829 where: bonds (distance) C4'-P energy: -39.742 bonds (distance) P-C4' energy: -41.100 flat angles C4'-P-C4' energy: -55.225 flat angles P-C4'-P energy: -30.177 tors. eta vs tors. theta energy: -72.769 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -771.320920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.320920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.314641 (E_RNA) where: Base-Base interactions energy: -550.798 where: short stacking energy: -233.145 Base-Backbone interact. energy: -0.167 local terms energy: -221.349455 where: bonds (distance) C4'-P energy: -34.782 bonds (distance) P-C4' energy: -38.038 flat angles C4'-P-C4' energy: -47.778 flat angles P-C4'-P energy: -26.824 tors. eta vs tors. theta energy: -73.928 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: 5, replica: 6 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -663.282039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.282039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.603069 (E_RNA) where: Base-Base interactions energy: -440.637 where: short stacking energy: -193.368 Base-Backbone interact. energy: -0.437 local terms energy: -223.528531 where: bonds (distance) C4'-P energy: -47.741 bonds (distance) P-C4' energy: -46.674 flat angles C4'-P-C4' energy: -41.286 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -63.274 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: 6, replica: 10 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -638.070410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.070410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.235030 (E_RNA) where: Base-Base interactions energy: -425.369 where: short stacking energy: -173.779 Base-Backbone interact. energy: -0.703 local terms energy: -213.162877 where: bonds (distance) C4'-P energy: -41.643 bonds (distance) P-C4' energy: -38.627 flat angles C4'-P-C4' energy: -55.233 flat angles P-C4'-P energy: -25.894 tors. eta vs tors. theta energy: -51.766 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: 7, replica: 4 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -621.971641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.971641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.965468 (E_RNA) where: Base-Base interactions energy: -397.592 where: short stacking energy: -179.398 Base-Backbone interact. energy: 1.205 local terms energy: -226.578099 where: bonds (distance) C4'-P energy: -46.440 bonds (distance) P-C4' energy: -49.744 flat angles C4'-P-C4' energy: -37.152 flat angles P-C4'-P energy: -40.295 tors. eta vs tors. theta energy: -52.947 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -600.197377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.197377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.836339 (E_RNA) where: Base-Base interactions energy: -398.580 where: short stacking energy: -187.847 Base-Backbone interact. energy: 0.181 local terms energy: -203.438012 where: bonds (distance) C4'-P energy: -43.685 bonds (distance) P-C4' energy: -42.878 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -26.125 tors. eta vs tors. theta energy: -57.507 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: 9, replica: 1 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -615.762374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.762374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.675267 (E_RNA) where: Base-Base interactions energy: -410.605 where: short stacking energy: -164.922 Base-Backbone interact. energy: -0.365 local terms energy: -205.705629 where: bonds (distance) C4'-P energy: -37.404 bonds (distance) P-C4' energy: -40.917 flat angles C4'-P-C4' energy: -47.553 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -54.256 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: 10, replica: 2 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -558.917025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.917025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.784428 (E_RNA) where: Base-Base interactions energy: -372.465 where: short stacking energy: -157.805 Base-Backbone interact. energy: -0.520 local terms energy: -189.798790 where: bonds (distance) C4'-P energy: -34.285 bonds (distance) P-C4' energy: -43.463 flat angles C4'-P-C4' energy: -40.941 flat angles P-C4'-P energy: -28.828 tors. eta vs tors. theta energy: -42.282 Dist. restrs. and SS energy: 3.867 (S_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: 413 Temperature: 0.900000 Total energy: -822.168942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.168942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.366726 (E_RNA) where: Base-Base interactions energy: -579.880 where: short stacking energy: -247.468 Base-Backbone interact. energy: -0.674 local terms energy: -242.812519 where: bonds (distance) C4'-P energy: -42.842 bonds (distance) P-C4' energy: -40.976 flat angles C4'-P-C4' energy: -48.776 flat angles P-C4'-P energy: -36.276 tors. eta vs tors. theta energy: -73.943 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: 7 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -792.052247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.052247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.889081 (E_RNA) where: Base-Base interactions energy: -543.360 where: short stacking energy: -223.352 Base-Backbone interact. energy: -0.798 local terms energy: -248.730848 where: bonds (distance) C4'-P energy: -50.811 bonds (distance) P-C4' energy: -44.169 flat angles C4'-P-C4' energy: -53.366 flat angles P-C4'-P energy: -34.168 tors. eta vs tors. theta energy: -66.217 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: 3, replica: 9 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -759.832274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.832274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.656518 (E_RNA) where: Base-Base interactions energy: -516.924 where: short stacking energy: -219.221 Base-Backbone interact. energy: -1.970 local terms energy: -242.761808 where: bonds (distance) C4'-P energy: -40.361 bonds (distance) P-C4' energy: -49.698 flat angles C4'-P-C4' energy: -54.643 flat angles P-C4'-P energy: -35.565 tors. eta vs tors. theta energy: -62.495 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: 4, replica: 8 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -772.604742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.604742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.042329 (E_RNA) where: Base-Base interactions energy: -546.935 where: short stacking energy: -217.237 Base-Backbone interact. energy: -0.700 local terms energy: -225.407438 where: bonds (distance) C4'-P energy: -43.756 bonds (distance) P-C4' energy: -44.116 flat angles C4'-P-C4' energy: -48.609 flat angles P-C4'-P energy: -29.883 tors. eta vs tors. theta energy: -59.043 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -670.049166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.049166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.795975 (E_RNA) where: Base-Base interactions energy: -448.078 where: short stacking energy: -193.459 Base-Backbone interact. energy: -0.926 local terms energy: -221.791879 where: bonds (distance) C4'-P energy: -42.567 bonds (distance) P-C4' energy: -39.921 flat angles C4'-P-C4' energy: -48.739 flat angles P-C4'-P energy: -34.534 tors. eta vs tors. theta energy: -56.031 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -654.479026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.479026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.424448 (E_RNA) where: Base-Base interactions energy: -423.118 where: short stacking energy: -180.995 Base-Backbone interact. energy: -1.527 local terms energy: -230.779928 where: bonds (distance) C4'-P energy: -46.394 bonds (distance) P-C4' energy: -46.178 flat angles C4'-P-C4' energy: -48.182 flat angles P-C4'-P energy: -35.795 tors. eta vs tors. theta energy: -54.231 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: 4 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -636.128679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.128679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.037819 (E_RNA) where: Base-Base interactions energy: -439.944 where: short stacking energy: -197.361 Base-Backbone interact. energy: -0.115 local terms energy: -196.978590 where: bonds (distance) C4'-P energy: -34.512 bonds (distance) P-C4' energy: -38.371 flat angles C4'-P-C4' energy: -37.669 flat angles P-C4'-P energy: -31.789 tors. eta vs tors. theta energy: -54.637 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: 8, replica: 1 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -622.107971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.107971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.137607 (E_RNA) where: Base-Base interactions energy: -423.986 where: short stacking energy: -180.180 Base-Backbone interact. energy: -0.605 local terms energy: -198.545848 where: bonds (distance) C4'-P energy: -31.669 bonds (distance) P-C4' energy: -40.145 flat angles C4'-P-C4' energy: -48.415 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -51.975 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: 3 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -591.666163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.666163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.976053 (E_RNA) where: Base-Base interactions energy: -393.665 where: short stacking energy: -168.364 Base-Backbone interact. energy: -1.663 local terms energy: -197.647228 where: bonds (distance) C4'-P energy: -40.524 bonds (distance) P-C4' energy: -37.172 flat angles C4'-P-C4' energy: -47.268 flat angles P-C4'-P energy: -26.149 tors. eta vs tors. theta energy: -46.534 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: 10, replica: 2 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -586.558351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.558351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.560119 (E_RNA) where: Base-Base interactions energy: -382.584 where: short stacking energy: -171.592 Base-Backbone interact. energy: 1.578 local terms energy: -206.554129 where: bonds (distance) C4'-P energy: -34.566 bonds (distance) P-C4' energy: -46.534 flat angles C4'-P-C4' energy: -51.196 flat angles P-C4'-P energy: -26.519 tors. eta vs tors. theta energy: -47.740 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: 7 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -816.719473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.719473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.405651 (E_RNA) where: Base-Base interactions energy: -566.489 where: short stacking energy: -243.640 Base-Backbone interact. energy: -1.123 local terms energy: -250.793458 where: bonds (distance) C4'-P energy: -47.361 bonds (distance) P-C4' energy: -36.106 flat angles C4'-P-C4' energy: -48.878 flat angles P-C4'-P energy: -36.327 tors. eta vs tors. theta energy: -82.122 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: 2, replica: 5 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -787.379697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.379697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.538162 (E_RNA) where: Base-Base interactions energy: -550.964 where: short stacking energy: -225.850 Base-Backbone interact. energy: -1.026 local terms energy: -237.548150 where: bonds (distance) C4'-P energy: -39.490 bonds (distance) P-C4' energy: -45.203 flat angles C4'-P-C4' energy: -52.039 flat angles P-C4'-P energy: -30.733 tors. eta vs tors. theta energy: -70.083 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: 3, replica: 9 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -785.095544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.095544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.552212 (E_RNA) where: Base-Base interactions energy: -533.507 where: short stacking energy: -238.209 Base-Backbone interact. energy: -0.663 local terms energy: -252.381937 where: bonds (distance) C4'-P energy: -52.635 bonds (distance) P-C4' energy: -49.382 flat angles C4'-P-C4' energy: -45.792 flat angles P-C4'-P energy: -29.473 tors. eta vs tors. theta energy: -75.101 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: 4, replica: 8 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -777.175046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.175046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.860488 (E_RNA) where: Base-Base interactions energy: -539.916 where: short stacking energy: -245.154 Base-Backbone interact. energy: -0.321 local terms energy: -237.623477 where: bonds (distance) C4'-P energy: -29.065 bonds (distance) P-C4' energy: -44.250 flat angles C4'-P-C4' energy: -52.002 flat angles P-C4'-P energy: -35.877 tors. eta vs tors. theta energy: -76.429 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: 5, replica: 10 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -648.539367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.539367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.095977 (E_RNA) where: Base-Base interactions energy: -426.728 where: short stacking energy: -192.952 Base-Backbone interact. energy: -0.355 local terms energy: -222.013027 where: bonds (distance) C4'-P energy: -37.777 bonds (distance) P-C4' energy: -44.085 flat angles C4'-P-C4' energy: -49.470 flat angles P-C4'-P energy: -30.067 tors. eta vs tors. theta energy: -60.614 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -641.051133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.051133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.618003 (E_RNA) where: Base-Base interactions energy: -430.948 where: short stacking energy: -180.756 Base-Backbone interact. energy: -0.831 local terms energy: -209.838827 where: bonds (distance) C4'-P energy: -43.005 bonds (distance) P-C4' energy: -38.214 flat angles C4'-P-C4' energy: -49.861 flat angles P-C4'-P energy: -29.548 tors. eta vs tors. theta energy: -49.211 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -631.776077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.776077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.594399 (E_RNA) where: Base-Base interactions energy: -424.314 where: short stacking energy: -176.871 Base-Backbone interact. energy: -0.872 local terms energy: -208.407862 where: bonds (distance) C4'-P energy: -43.356 bonds (distance) P-C4' energy: -36.964 flat angles C4'-P-C4' energy: -43.482 flat angles P-C4'-P energy: -27.440 tors. eta vs tors. theta energy: -57.166 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: 8, replica: 4 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -607.890563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.890563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.345906 (E_RNA) where: Base-Base interactions energy: -427.958 where: short stacking energy: -185.139 Base-Backbone interact. energy: 1.151 local terms energy: -186.539084 where: bonds (distance) C4'-P energy: -33.829 bonds (distance) P-C4' energy: -33.571 flat angles C4'-P-C4' energy: -42.724 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -53.245 Dist. restrs. and SS energy: 5.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -616.166295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.166295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.437825 (E_RNA) where: Base-Base interactions energy: -409.067 where: short stacking energy: -177.805 Base-Backbone interact. energy: 1.143 local terms energy: -209.513780 where: bonds (distance) C4'-P energy: -42.191 bonds (distance) P-C4' energy: -45.045 flat angles C4'-P-C4' energy: -46.591 flat angles P-C4'-P energy: -28.913 tors. eta vs tors. theta energy: -46.774 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: 10, replica: 3 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -560.653656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.653656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.475206 (E_RNA) where: Base-Base interactions energy: -389.460 where: short stacking energy: -161.788 Base-Backbone interact. energy: -1.248 local terms energy: -170.766893 where: bonds (distance) C4'-P energy: -34.056 bonds (distance) P-C4' energy: -40.832 flat angles C4'-P-C4' energy: -38.628 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -37.196 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: 1, replica: 7 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -827.312931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.312931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.026616 (E_RNA) where: Base-Base interactions energy: -564.538 where: short stacking energy: -252.438 Base-Backbone interact. energy: -1.712 local terms energy: -262.777325 where: bonds (distance) C4'-P energy: -48.509 bonds (distance) P-C4' energy: -44.595 flat angles C4'-P-C4' energy: -55.001 flat angles P-C4'-P energy: -35.399 tors. eta vs tors. theta energy: -79.273 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: 2, replica: 9 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -799.952800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.952800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.806663 (E_RNA) where: Base-Base interactions energy: -540.650 where: short stacking energy: -230.598 Base-Backbone interact. energy: 1.047 local terms energy: -261.203846 where: bonds (distance) C4'-P energy: -44.280 bonds (distance) P-C4' energy: -49.181 flat angles C4'-P-C4' energy: -48.169 flat angles P-C4'-P energy: -41.960 tors. eta vs tors. theta energy: -77.612 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: 3, replica: 5 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -787.986436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.986436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.333107 (E_RNA) where: Base-Base interactions energy: -542.460 where: short stacking energy: -237.580 Base-Backbone interact. energy: -1.553 local terms energy: -245.319578 where: bonds (distance) C4'-P energy: -43.828 bonds (distance) P-C4' energy: -38.244 flat angles C4'-P-C4' energy: -48.062 flat angles P-C4'-P energy: -37.182 tors. eta vs tors. theta energy: -78.003 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: 4, replica: 8 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -767.690513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.690513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.655841 (E_RNA) where: Base-Base interactions energy: -545.666 where: short stacking energy: -233.538 Base-Backbone interact. energy: -1.359 local terms energy: -223.630147 where: bonds (distance) C4'-P energy: -36.220 bonds (distance) P-C4' energy: -36.110 flat angles C4'-P-C4' energy: -44.132 flat angles P-C4'-P energy: -36.477 tors. eta vs tors. theta energy: -70.692 Dist. restrs. and SS energy: 2.965 (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: 10 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -671.779277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.779277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.088513 (E_RNA) where: Base-Base interactions energy: -454.528 where: short stacking energy: -215.166 Base-Backbone interact. energy: 0.029 local terms energy: -217.589547 where: bonds (distance) C4'-P energy: -43.097 bonds (distance) P-C4' energy: -32.932 flat angles C4'-P-C4' energy: -48.702 flat angles P-C4'-P energy: -28.928 tors. eta vs tors. theta energy: -63.931 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: 6, replica: 1 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -660.564153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.564153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.945689 (E_RNA) where: Base-Base interactions energy: -452.238 where: short stacking energy: -199.294 Base-Backbone interact. energy: -0.150 local terms energy: -209.558020 where: bonds (distance) C4'-P energy: -30.716 bonds (distance) P-C4' energy: -43.994 flat angles C4'-P-C4' energy: -41.030 flat angles P-C4'-P energy: -31.883 tors. eta vs tors. theta energy: -61.936 Dist. restrs. and SS energy: 1.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -625.759407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.759407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.438250 (E_RNA) where: Base-Base interactions energy: -425.234 where: short stacking energy: -178.826 Base-Backbone interact. energy: -1.605 local terms energy: -200.599352 where: bonds (distance) C4'-P energy: -32.264 bonds (distance) P-C4' energy: -41.603 flat angles C4'-P-C4' energy: -46.178 flat angles P-C4'-P energy: -31.015 tors. eta vs tors. theta energy: -49.539 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: 8, replica: 2 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -647.400097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.400097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.566313 (E_RNA) where: Base-Base interactions energy: -445.029 where: short stacking energy: -188.193 Base-Backbone interact. energy: -1.160 local terms energy: -202.377213 where: bonds (distance) C4'-P energy: -35.860 bonds (distance) P-C4' energy: -45.492 flat angles C4'-P-C4' energy: -44.431 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -55.504 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: 9, replica: 4 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -569.887243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.887243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.127336 (E_RNA) where: Base-Base interactions energy: -376.205 where: short stacking energy: -162.742 Base-Backbone interact. energy: -0.967 local terms energy: -194.955768 where: bonds (distance) C4'-P energy: -42.454 bonds (distance) P-C4' energy: -43.641 flat angles C4'-P-C4' energy: -37.565 flat angles P-C4'-P energy: -31.391 tors. eta vs tors. theta energy: -39.904 Dist. restrs. and SS energy: 2.240 (S_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: 415 Temperature: 1.350000 Total energy: -572.188139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.188139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.877873 (E_RNA) where: Base-Base interactions energy: -399.688 where: short stacking energy: -162.757 Base-Backbone interact. energy: 0.504 local terms energy: -173.694250 where: bonds (distance) C4'-P energy: -37.581 bonds (distance) P-C4' energy: -39.706 flat angles C4'-P-C4' energy: -36.689 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -36.082 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: 1, replica: 9 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -801.549203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.549203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.164973 (E_RNA) where: Base-Base interactions energy: -541.402 where: short stacking energy: -227.317 Base-Backbone interact. energy: -2.420 local terms energy: -258.343606 where: bonds (distance) C4'-P energy: -54.472 bonds (distance) P-C4' energy: -49.179 flat angles C4'-P-C4' energy: -46.491 flat angles P-C4'-P energy: -36.419 tors. eta vs tors. theta energy: -71.784 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: 7 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -810.423613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.423613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.978920 (E_RNA) where: Base-Base interactions energy: -555.698 where: short stacking energy: -248.937 Base-Backbone interact. energy: -0.938 local terms energy: -255.342451 where: bonds (distance) C4'-P energy: -40.803 bonds (distance) P-C4' energy: -48.506 flat angles C4'-P-C4' energy: -51.896 flat angles P-C4'-P energy: -37.330 tors. eta vs tors. theta energy: -76.807 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: 3, replica: 5 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -776.370598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.370598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.140127 (E_RNA) where: Base-Base interactions energy: -521.715 where: short stacking energy: -220.740 Base-Backbone interact. energy: -0.673 local terms energy: -255.751448 where: bonds (distance) C4'-P energy: -49.821 bonds (distance) P-C4' energy: -45.525 flat angles C4'-P-C4' energy: -52.554 flat angles P-C4'-P energy: -37.257 tors. eta vs tors. theta energy: -70.594 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: 8 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -772.554668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.554668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.493078 (E_RNA) where: Base-Base interactions energy: -525.321 where: short stacking energy: -212.915 Base-Backbone interact. energy: -0.972 local terms energy: -247.200422 where: bonds (distance) C4'-P energy: -46.507 bonds (distance) P-C4' energy: -30.190 flat angles C4'-P-C4' energy: -57.120 flat angles P-C4'-P energy: -39.844 tors. eta vs tors. theta energy: -73.540 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -683.231439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.231439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.298268 (E_RNA) where: Base-Base interactions energy: -460.074 where: short stacking energy: -188.648 Base-Backbone interact. energy: 2.115 local terms energy: -226.339618 where: bonds (distance) C4'-P energy: -42.648 bonds (distance) P-C4' energy: -49.621 flat angles C4'-P-C4' energy: -53.114 flat angles P-C4'-P energy: -28.171 tors. eta vs tors. theta energy: -52.785 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: 10 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -649.640121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.640121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.875506 (E_RNA) where: Base-Base interactions energy: -431.823 where: short stacking energy: -191.195 Base-Backbone interact. energy: -0.092 local terms energy: -218.960000 where: bonds (distance) C4'-P energy: -45.471 bonds (distance) P-C4' energy: -52.507 flat angles C4'-P-C4' energy: -44.010 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -56.028 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: 7, replica: 6 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -631.243397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.243397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.592971 (E_RNA) where: Base-Base interactions energy: -427.052 where: short stacking energy: -183.570 Base-Backbone interact. energy: -0.319 local terms energy: -205.222579 where: bonds (distance) C4'-P energy: -35.797 bonds (distance) P-C4' energy: -40.337 flat angles C4'-P-C4' energy: -45.478 flat angles P-C4'-P energy: -31.501 tors. eta vs tors. theta energy: -52.109 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: 8, replica: 2 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -615.248238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.248238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.065742 (E_RNA) where: Base-Base interactions energy: -411.022 where: short stacking energy: -149.678 Base-Backbone interact. energy: -1.299 local terms energy: -204.745092 where: bonds (distance) C4'-P energy: -49.863 bonds (distance) P-C4' energy: -40.764 flat angles C4'-P-C4' energy: -38.668 flat angles P-C4'-P energy: -29.689 tors. eta vs tors. theta energy: -45.761 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: 4 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -602.339865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.339865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.891051 (E_RNA) where: Base-Base interactions energy: -401.480 where: short stacking energy: -174.106 Base-Backbone interact. energy: -0.905 local terms energy: -200.506361 where: bonds (distance) C4'-P energy: -39.917 bonds (distance) P-C4' energy: -34.334 flat angles C4'-P-C4' energy: -46.551 flat angles P-C4'-P energy: -32.785 tors. eta vs tors. theta energy: -46.920 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: 10, replica: 3 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -561.310520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.310520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.990858 (E_RNA) where: Base-Base interactions energy: -376.413 where: short stacking energy: -149.767 Base-Backbone interact. energy: -0.476 local terms energy: -185.102425 where: bonds (distance) C4'-P energy: -29.697 bonds (distance) P-C4' energy: -43.809 flat angles C4'-P-C4' energy: -44.578 flat angles P-C4'-P energy: -28.717 tors. eta vs tors. theta energy: -38.301 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: 9 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -804.130799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.130799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.545546 (E_RNA) where: Base-Base interactions energy: -563.169 where: short stacking energy: -240.802 Base-Backbone interact. energy: 0.056 local terms energy: -242.431893 where: bonds (distance) C4'-P energy: -39.859 bonds (distance) P-C4' energy: -45.219 flat angles C4'-P-C4' energy: -52.111 flat angles P-C4'-P energy: -29.894 tors. eta vs tors. theta energy: -75.348 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: 2, replica: 5 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -811.813299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.813299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.642842 (E_RNA) where: Base-Base interactions energy: -542.149 where: short stacking energy: -233.701 Base-Backbone interact. energy: -0.716 local terms energy: -271.777631 where: bonds (distance) C4'-P energy: -55.973 bonds (distance) P-C4' energy: -53.065 flat angles C4'-P-C4' energy: -54.001 flat angles P-C4'-P energy: -33.927 tors. eta vs tors. theta energy: -74.813 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: 7 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -803.658983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.658983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.643058 (E_RNA) where: Base-Base interactions energy: -537.738 where: short stacking energy: -236.274 Base-Backbone interact. energy: -0.824 local terms energy: -268.081806 where: bonds (distance) C4'-P energy: -50.842 bonds (distance) P-C4' energy: -48.897 flat angles C4'-P-C4' energy: -50.086 flat angles P-C4'-P energy: -36.100 tors. eta vs tors. theta energy: -82.157 Dist. restrs. and SS energy: 2.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -761.991641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.991641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.814121 (E_RNA) where: Base-Base interactions energy: -506.291 where: short stacking energy: -222.515 Base-Backbone interact. energy: -0.170 local terms energy: -256.352973 where: bonds (distance) C4'-P energy: -50.825 bonds (distance) P-C4' energy: -39.062 flat angles C4'-P-C4' energy: -56.868 flat angles P-C4'-P energy: -41.233 tors. eta vs tors. theta energy: -68.366 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: 5, replica: 1 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -676.121858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.121858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.325059 (E_RNA) where: Base-Base interactions energy: -449.451 where: short stacking energy: -192.909 Base-Backbone interact. energy: -0.236 local terms energy: -227.637868 where: bonds (distance) C4'-P energy: -43.996 bonds (distance) P-C4' energy: -44.181 flat angles C4'-P-C4' energy: -48.038 flat angles P-C4'-P energy: -32.052 tors. eta vs tors. theta energy: -59.371 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: 6 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -641.855941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.855941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.188248 (E_RNA) where: Base-Base interactions energy: -440.150 where: short stacking energy: -185.622 Base-Backbone interact. energy: -0.521 local terms energy: -202.517467 where: bonds (distance) C4'-P energy: -40.872 bonds (distance) P-C4' energy: -37.715 flat angles C4'-P-C4' energy: -41.379 flat angles P-C4'-P energy: -33.688 tors. eta vs tors. theta energy: -48.863 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: 7, replica: 10 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -624.333409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.333409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.106737 (E_RNA) where: Base-Base interactions energy: -415.151 where: short stacking energy: -180.346 Base-Backbone interact. energy: -0.672 local terms energy: -209.283733 where: bonds (distance) C4'-P energy: -47.165 bonds (distance) P-C4' energy: -39.635 flat angles C4'-P-C4' energy: -47.365 flat angles P-C4'-P energy: -30.401 tors. eta vs tors. theta energy: -44.717 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: 8, replica: 4 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -620.152079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.152079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.954214 (E_RNA) where: Base-Base interactions energy: -410.152 where: short stacking energy: -163.350 Base-Backbone interact. energy: -1.322 local terms energy: -211.480451 where: bonds (distance) C4'-P energy: -33.871 bonds (distance) P-C4' energy: -45.270 flat angles C4'-P-C4' energy: -41.589 flat angles P-C4'-P energy: -34.386 tors. eta vs tors. theta energy: -56.364 Dist. restrs. and SS energy: 2.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -610.015193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.015193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.448269 (E_RNA) where: Base-Base interactions energy: -402.982 where: short stacking energy: -180.771 Base-Backbone interact. energy: -0.565 local terms energy: -206.900715 where: bonds (distance) C4'-P energy: -35.503 bonds (distance) P-C4' energy: -49.416 flat angles C4'-P-C4' energy: -48.169 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -48.528 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: 3 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -502.447100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.447100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.961577 (E_RNA) where: Base-Base interactions energy: -336.692 where: short stacking energy: -149.854 Base-Backbone interact. energy: -1.608 local terms energy: -168.661438 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -37.925 flat angles C4'-P-C4' energy: -41.096 flat angles P-C4'-P energy: -26.446 tors. eta vs tors. theta energy: -38.244 Dist. restrs. and SS energy: 4.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -834.535431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.535431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.370502 (E_RNA) where: Base-Base interactions energy: -568.666 where: short stacking energy: -250.279 Base-Backbone interact. energy: -1.521 local terms energy: -267.183458 where: bonds (distance) C4'-P energy: -46.059 bonds (distance) P-C4' energy: -47.585 flat angles C4'-P-C4' energy: -57.806 flat angles P-C4'-P energy: -36.586 tors. eta vs tors. theta energy: -79.147 Dist. restrs. and SS energy: 2.835 (S_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: 418 Temperature: 0.950000 Total energy: -785.070379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.070379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.172120 (E_RNA) where: Base-Base interactions energy: -531.330 where: short stacking energy: -234.773 Base-Backbone interact. energy: -1.781 local terms energy: -253.061265 where: bonds (distance) C4'-P energy: -41.087 bonds (distance) P-C4' energy: -51.599 flat angles C4'-P-C4' energy: -51.592 flat angles P-C4'-P energy: -34.659 tors. eta vs tors. theta energy: -74.125 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: 3, replica: 8 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -775.527934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.527934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.031585 (E_RNA) where: Base-Base interactions energy: -545.625 where: short stacking energy: -230.268 Base-Backbone interact. energy: 1.273 local terms energy: -231.679220 where: bonds (distance) C4'-P energy: -39.439 bonds (distance) P-C4' energy: -45.524 flat angles C4'-P-C4' energy: -50.819 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -74.321 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: 4, replica: 7 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -781.348956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.348956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.252169 (E_RNA) where: Base-Base interactions energy: -544.351 where: short stacking energy: -228.822 Base-Backbone interact. energy: 0.503 local terms energy: -240.404853 where: bonds (distance) C4'-P energy: -38.967 bonds (distance) P-C4' energy: -40.931 flat angles C4'-P-C4' energy: -49.985 flat angles P-C4'-P energy: -37.993 tors. eta vs tors. theta energy: -72.528 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: 5, replica: 1 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -686.880292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.880292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.643416 (E_RNA) where: Base-Base interactions energy: -486.742 where: short stacking energy: -198.618 Base-Backbone interact. energy: -0.402 local terms energy: -202.498740 where: bonds (distance) C4'-P energy: -31.645 bonds (distance) P-C4' energy: -40.504 flat angles C4'-P-C4' energy: -47.068 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -60.031 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: 6, replica: 6 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -643.952725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.952725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.156237 (E_RNA) where: Base-Base interactions energy: -427.286 where: short stacking energy: -182.894 Base-Backbone interact. energy: -1.108 local terms energy: -216.762633 where: bonds (distance) C4'-P energy: -39.016 bonds (distance) P-C4' energy: -42.527 flat angles C4'-P-C4' energy: -47.731 flat angles P-C4'-P energy: -31.425 tors. eta vs tors. theta energy: -56.063 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: 4 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -625.926678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.926678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.656679 (E_RNA) where: Base-Base interactions energy: -407.898 where: short stacking energy: -189.062 Base-Backbone interact. energy: 1.566 local terms energy: -221.324208 where: bonds (distance) C4'-P energy: -49.751 bonds (distance) P-C4' energy: -38.346 flat angles C4'-P-C4' energy: -49.583 flat angles P-C4'-P energy: -35.960 tors. eta vs tors. theta energy: -47.685 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: 8, replica: 10 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -611.271088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.271088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.410443 (E_RNA) where: Base-Base interactions energy: -402.975 where: short stacking energy: -180.112 Base-Backbone interact. energy: -0.130 local terms energy: -209.306159 where: bonds (distance) C4'-P energy: -38.652 bonds (distance) P-C4' energy: -48.921 flat angles C4'-P-C4' energy: -41.191 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -57.447 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: 2 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -596.497522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.497522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.534762 (E_RNA) where: Base-Base interactions energy: -401.054 where: short stacking energy: -170.466 Base-Backbone interact. energy: -0.678 local terms energy: -195.803086 where: bonds (distance) C4'-P energy: -29.850 bonds (distance) P-C4' energy: -42.756 flat angles C4'-P-C4' energy: -43.388 flat angles P-C4'-P energy: -35.097 tors. eta vs tors. theta energy: -44.711 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -530.544119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.544119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.829338 (E_RNA) where: Base-Base interactions energy: -370.439 where: short stacking energy: -156.267 Base-Backbone interact. energy: -0.528 local terms energy: -162.862251 where: bonds (distance) C4'-P energy: -32.699 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -41.648 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -35.523 Dist. restrs. and SS energy: 3.285 (S_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: 419 Temperature: 0.900000 Total energy: -826.997274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.997274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.271084 (E_RNA) where: Base-Base interactions energy: -571.727 where: short stacking energy: -252.304 Base-Backbone interact. energy: -0.990 local terms energy: -256.554969 where: bonds (distance) C4'-P energy: -41.997 bonds (distance) P-C4' energy: -49.331 flat angles C4'-P-C4' energy: -54.313 flat angles P-C4'-P energy: -31.011 tors. eta vs tors. theta energy: -79.903 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: 8 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -782.694813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.694813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.588406 (E_RNA) where: Base-Base interactions energy: -534.408 where: short stacking energy: -235.386 Base-Backbone interact. energy: -0.807 local terms energy: -248.373986 where: bonds (distance) C4'-P energy: -39.632 bonds (distance) P-C4' energy: -49.948 flat angles C4'-P-C4' energy: -53.671 flat angles P-C4'-P energy: -32.446 tors. eta vs tors. theta energy: -72.677 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: 9 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -759.248031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.248031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.857679 (E_RNA) where: Base-Base interactions energy: -522.600 where: short stacking energy: -220.489 Base-Backbone interact. energy: -0.331 local terms energy: -237.927290 where: bonds (distance) C4'-P energy: -45.875 bonds (distance) P-C4' energy: -43.413 flat angles C4'-P-C4' energy: -47.198 flat angles P-C4'-P energy: -28.739 tors. eta vs tors. theta energy: -72.702 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: 4, replica: 7 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -765.614312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.614312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.201904 (E_RNA) where: Base-Base interactions energy: -521.071 where: short stacking energy: -220.218 Base-Backbone interact. energy: -0.605 local terms energy: -245.526256 where: bonds (distance) C4'-P energy: -48.171 bonds (distance) P-C4' energy: -40.921 flat angles C4'-P-C4' energy: -53.583 flat angles P-C4'-P energy: -34.534 tors. eta vs tors. theta energy: -68.317 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: 5, replica: 1 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -690.456589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.456589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.769366 (E_RNA) where: Base-Base interactions energy: -456.219 where: short stacking energy: -207.967 Base-Backbone interact. energy: 0.161 local terms energy: -235.711288 where: bonds (distance) C4'-P energy: -47.012 bonds (distance) P-C4' energy: -48.119 flat angles C4'-P-C4' energy: -44.047 flat angles P-C4'-P energy: -36.249 tors. eta vs tors. theta energy: -60.285 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: 6, replica: 6 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -637.904578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.904578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.293342 (E_RNA) where: Base-Base interactions energy: -426.683 where: short stacking energy: -166.111 Base-Backbone interact. energy: -0.468 local terms energy: -211.142298 where: bonds (distance) C4'-P energy: -41.001 bonds (distance) P-C4' energy: -49.977 flat angles C4'-P-C4' energy: -42.338 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -55.123 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -604.969350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.969350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.898907 (E_RNA) where: Base-Base interactions energy: -407.214 where: short stacking energy: -169.721 Base-Backbone interact. energy: 0.808 local terms energy: -199.493160 where: bonds (distance) C4'-P energy: -43.918 bonds (distance) P-C4' energy: -46.217 flat angles C4'-P-C4' energy: -36.287 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -47.623 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -620.556779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.556779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.802943 (E_RNA) where: Base-Base interactions energy: -410.158 where: short stacking energy: -171.570 Base-Backbone interact. energy: -0.700 local terms energy: -210.944892 where: bonds (distance) C4'-P energy: -40.105 bonds (distance) P-C4' energy: -36.960 flat angles C4'-P-C4' energy: -41.543 flat angles P-C4'-P energy: -34.229 tors. eta vs tors. theta energy: -58.108 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: 9, replica: 10 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -617.314476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.314476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.903041 (E_RNA) where: Base-Base interactions energy: -402.733 where: short stacking energy: -172.198 Base-Backbone interact. energy: 3.282 local terms energy: -218.451769 where: bonds (distance) C4'-P energy: -35.721 bonds (distance) P-C4' energy: -42.398 flat angles C4'-P-C4' energy: -50.637 flat angles P-C4'-P energy: -34.359 tors. eta vs tors. theta energy: -55.338 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: 10, replica: 3 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -573.304607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.304607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.818798 (E_RNA) where: Base-Base interactions energy: -377.327 where: short stacking energy: -166.310 Base-Backbone interact. energy: -1.118 local terms energy: -196.373175 where: bonds (distance) C4'-P energy: -35.160 bonds (distance) P-C4' energy: -37.423 flat angles C4'-P-C4' energy: -48.387 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -51.300 Dist. restrs. and SS energy: 1.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -820.283770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.283770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.801996 (E_RNA) where: Base-Base interactions energy: -559.176 where: short stacking energy: -249.448 Base-Backbone interact. energy: -0.894 local terms energy: -262.731408 where: bonds (distance) C4'-P energy: -47.988 bonds (distance) P-C4' energy: -49.018 flat angles C4'-P-C4' energy: -51.813 flat angles P-C4'-P energy: -36.606 tors. eta vs tors. theta energy: -77.306 Dist. restrs. and SS energy: 2.518 (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: 8 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -786.952711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.952711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.739735 (E_RNA) where: Base-Base interactions energy: -537.785 where: short stacking energy: -227.341 Base-Backbone interact. energy: -2.599 local terms energy: -248.355154 where: bonds (distance) C4'-P energy: -47.949 bonds (distance) P-C4' energy: -47.475 flat angles C4'-P-C4' energy: -44.708 flat angles P-C4'-P energy: -35.848 tors. eta vs tors. theta energy: -72.375 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: 3, replica: 9 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -790.366065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.366065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.895678 (E_RNA) where: Base-Base interactions energy: -545.819 where: short stacking energy: -227.878 Base-Backbone interact. energy: -0.407 local terms energy: -245.669952 where: bonds (distance) C4'-P energy: -39.918 bonds (distance) P-C4' energy: -47.925 flat angles C4'-P-C4' energy: -54.878 flat angles P-C4'-P energy: -36.682 tors. eta vs tors. theta energy: -66.266 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: 7 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -762.645529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.645529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.447012 (E_RNA) where: Base-Base interactions energy: -518.035 where: short stacking energy: -212.319 Base-Backbone interact. energy: -2.017 local terms energy: -244.395342 where: bonds (distance) C4'-P energy: -45.413 bonds (distance) P-C4' energy: -52.338 flat angles C4'-P-C4' energy: -49.925 flat angles P-C4'-P energy: -31.178 tors. eta vs tors. theta energy: -65.541 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: 5, replica: 6 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -658.635214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.635214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.824466 (E_RNA) where: Base-Base interactions energy: -421.281 where: short stacking energy: -182.567 Base-Backbone interact. energy: -0.760 local terms energy: -237.784215 where: bonds (distance) C4'-P energy: -46.656 bonds (distance) P-C4' energy: -50.246 flat angles C4'-P-C4' energy: -45.918 flat angles P-C4'-P energy: -37.027 tors. eta vs tors. theta energy: -57.937 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: 1 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -671.153512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.153512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.097322 (E_RNA) where: Base-Base interactions energy: -456.275 where: short stacking energy: -194.369 Base-Backbone interact. energy: -0.182 local terms energy: -216.639729 where: bonds (distance) C4'-P energy: -34.198 bonds (distance) P-C4' energy: -45.253 flat angles C4'-P-C4' energy: -49.623 flat angles P-C4'-P energy: -31.991 tors. eta vs tors. theta energy: -55.576 Dist. restrs. and SS energy: 1.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -623.838016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.838016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.151227 (E_RNA) where: Base-Base interactions energy: -418.257 where: short stacking energy: -188.442 Base-Backbone interact. energy: -0.465 local terms energy: -206.428547 where: bonds (distance) C4'-P energy: -42.229 bonds (distance) P-C4' energy: -35.771 flat angles C4'-P-C4' energy: -43.896 flat angles P-C4'-P energy: -32.232 tors. eta vs tors. theta energy: -52.300 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: 8, replica: 4 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -599.336304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.336304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.286869 (E_RNA) where: Base-Base interactions energy: -388.433 where: short stacking energy: -158.479 Base-Backbone interact. energy: -0.778 local terms energy: -212.075955 where: bonds (distance) C4'-P energy: -35.594 bonds (distance) P-C4' energy: -44.768 flat angles C4'-P-C4' energy: -48.732 flat angles P-C4'-P energy: -34.467 tors. eta vs tors. theta energy: -48.515 Dist. restrs. and SS energy: 1.951 (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: 3 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -598.652520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.652520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.024698 (E_RNA) where: Base-Base interactions energy: -408.141 where: short stacking energy: -181.162 Base-Backbone interact. energy: -0.354 local terms energy: -190.530054 where: bonds (distance) C4'-P energy: -33.447 bonds (distance) P-C4' energy: -33.107 flat angles C4'-P-C4' energy: -45.823 flat angles P-C4'-P energy: -30.666 tors. eta vs tors. theta energy: -47.487 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: 10, replica: 10 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -573.865648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.865648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.505357 (E_RNA) where: Base-Base interactions energy: -391.477 where: short stacking energy: -159.854 Base-Backbone interact. energy: -0.359 local terms energy: -182.669311 where: bonds (distance) C4'-P energy: -35.318 bonds (distance) P-C4' energy: -35.760 flat angles C4'-P-C4' energy: -39.111 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -53.029 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: 1, replica: 5 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -831.844519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.844519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.361166 (E_RNA) where: Base-Base interactions energy: -583.492 where: short stacking energy: -246.619 Base-Backbone interact. energy: -1.558 local terms energy: -248.311219 where: bonds (distance) C4'-P energy: -43.108 bonds (distance) P-C4' energy: -50.409 flat angles C4'-P-C4' energy: -51.016 flat angles P-C4'-P energy: -31.922 tors. eta vs tors. theta energy: -71.857 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: 2, replica: 9 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -782.761149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.761149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.803055 (E_RNA) where: Base-Base interactions energy: -520.904 where: short stacking energy: -224.268 Base-Backbone interact. energy: -0.619 local terms energy: -263.279967 where: bonds (distance) C4'-P energy: -43.732 bonds (distance) P-C4' energy: -52.132 flat angles C4'-P-C4' energy: -54.496 flat angles P-C4'-P energy: -41.839 tors. eta vs tors. theta energy: -71.082 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: 3, replica: 8 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -774.252764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.252764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.613554 (E_RNA) where: Base-Base interactions energy: -535.594 where: short stacking energy: -213.093 Base-Backbone interact. energy: 2.026 local terms energy: -241.045139 where: bonds (distance) C4'-P energy: -44.406 bonds (distance) P-C4' energy: -47.556 flat angles C4'-P-C4' energy: -52.784 flat angles P-C4'-P energy: -28.697 tors. eta vs tors. theta energy: -67.602 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: 4, replica: 7 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -763.164860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.164860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.415053 (E_RNA) where: Base-Base interactions energy: -528.176 where: short stacking energy: -225.445 Base-Backbone interact. energy: -1.060 local terms energy: -235.178574 where: bonds (distance) C4'-P energy: -49.075 bonds (distance) P-C4' energy: -39.445 flat angles C4'-P-C4' energy: -47.306 flat angles P-C4'-P energy: -35.227 tors. eta vs tors. theta energy: -64.125 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: 6 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -666.684352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.684352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.521492 (E_RNA) where: Base-Base interactions energy: -447.809 where: short stacking energy: -188.165 Base-Backbone interact. energy: -0.812 local terms energy: -219.900194 where: bonds (distance) C4'-P energy: -41.379 bonds (distance) P-C4' energy: -44.254 flat angles C4'-P-C4' energy: -48.259 flat angles P-C4'-P energy: -27.350 tors. eta vs tors. theta energy: -58.658 Dist. restrs. and SS energy: 1.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -670.571387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.571387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.950654 (E_RNA) where: Base-Base interactions energy: -450.356 where: short stacking energy: -192.085 Base-Backbone interact. energy: -0.595 local terms energy: -222.000051 where: bonds (distance) C4'-P energy: -36.208 bonds (distance) P-C4' energy: -48.848 flat angles C4'-P-C4' energy: -38.909 flat angles P-C4'-P energy: -35.093 tors. eta vs tors. theta energy: -62.942 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: 7, replica: 2 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -626.650748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.650748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.701529 (E_RNA) where: Base-Base interactions energy: -418.334 where: short stacking energy: -170.828 Base-Backbone interact. energy: -2.632 local terms energy: -207.735655 where: bonds (distance) C4'-P energy: -36.426 bonds (distance) P-C4' energy: -46.166 flat angles C4'-P-C4' energy: -46.781 flat angles P-C4'-P energy: -31.986 tors. eta vs tors. theta energy: -46.376 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: 8, replica: 4 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -609.376307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.376307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.189108 (E_RNA) where: Base-Base interactions energy: -412.816 where: short stacking energy: -169.381 Base-Backbone interact. energy: -1.209 local terms energy: -199.164814 where: bonds (distance) C4'-P energy: -41.866 bonds (distance) P-C4' energy: -36.828 flat angles C4'-P-C4' energy: -44.979 flat angles P-C4'-P energy: -30.428 tors. eta vs tors. theta energy: -45.064 Dist. restrs. and SS energy: 3.813 (S_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: 421 Temperature: 1.300000 Total energy: -610.392102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.392102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.004111 (E_RNA) where: Base-Base interactions energy: -420.239 where: short stacking energy: -180.474 Base-Backbone interact. energy: -1.258 local terms energy: -190.507158 where: bonds (distance) C4'-P energy: -39.883 bonds (distance) P-C4' energy: -38.179 flat angles C4'-P-C4' energy: -44.750 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -46.754 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: 10, replica: 10 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -578.871874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.871874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.877235 (E_RNA) where: Base-Base interactions energy: -407.170 where: short stacking energy: -170.355 Base-Backbone interact. energy: -0.441 local terms energy: -173.265731 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -42.517 flat angles C4'-P-C4' energy: -46.234 flat angles P-C4'-P energy: -17.307 tors. eta vs tors. theta energy: -40.629 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: 1, replica: 5 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -821.613889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.613889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.964953 (E_RNA) where: Base-Base interactions energy: -558.346 where: short stacking energy: -235.089 Base-Backbone interact. energy: -0.184 local terms energy: -263.434735 where: bonds (distance) C4'-P energy: -47.492 bonds (distance) P-C4' energy: -49.105 flat angles C4'-P-C4' energy: -56.738 flat angles P-C4'-P energy: -36.498 tors. eta vs tors. theta energy: -73.602 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -792.363346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.363346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.041381 (E_RNA) where: Base-Base interactions energy: -531.522 where: short stacking energy: -233.336 Base-Backbone interact. energy: -0.665 local terms energy: -261.854236 where: bonds (distance) C4'-P energy: -52.227 bonds (distance) P-C4' energy: -49.315 flat angles C4'-P-C4' energy: -55.868 flat angles P-C4'-P energy: -38.253 tors. eta vs tors. theta energy: -66.192 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: 3, replica: 8 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -782.525602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.525602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.522689 (E_RNA) where: Base-Base interactions energy: -541.107 where: short stacking energy: -229.001 Base-Backbone interact. energy: -1.178 local terms energy: -241.237875 where: bonds (distance) C4'-P energy: -45.554 bonds (distance) P-C4' energy: -42.474 flat angles C4'-P-C4' energy: -48.509 flat angles P-C4'-P energy: -33.083 tors. eta vs tors. theta energy: -71.618 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: 4, replica: 7 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -807.777248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.777248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.784867 (E_RNA) where: Base-Base interactions energy: -565.091 where: short stacking energy: -247.950 Base-Backbone interact. energy: -1.402 local terms energy: -242.291254 where: bonds (distance) C4'-P energy: -42.849 bonds (distance) P-C4' energy: -44.107 flat angles C4'-P-C4' energy: -44.246 flat angles P-C4'-P energy: -34.590 tors. eta vs tors. theta energy: -76.498 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: 1 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -659.525570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.525570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.962040 (E_RNA) where: Base-Base interactions energy: -444.064 where: short stacking energy: -186.364 Base-Backbone interact. energy: -1.208 local terms energy: -214.690053 where: bonds (distance) C4'-P energy: -41.424 bonds (distance) P-C4' energy: -41.419 flat angles C4'-P-C4' energy: -44.680 flat angles P-C4'-P energy: -30.315 tors. eta vs tors. theta energy: -56.851 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: 6, replica: 6 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -627.970226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.970226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.399529 (E_RNA) where: Base-Base interactions energy: -419.690 where: short stacking energy: -180.202 Base-Backbone interact. energy: 0.297 local terms energy: -210.006570 where: bonds (distance) C4'-P energy: -40.290 bonds (distance) P-C4' energy: -42.507 flat angles C4'-P-C4' energy: -48.080 flat angles P-C4'-P energy: -34.418 tors. eta vs tors. theta energy: -44.713 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: 4 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -634.353856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.353856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.232849 (E_RNA) where: Base-Base interactions energy: -427.663 where: short stacking energy: -185.235 Base-Backbone interact. energy: -0.243 local terms energy: -208.326386 where: bonds (distance) C4'-P energy: -33.437 bonds (distance) P-C4' energy: -46.668 flat angles C4'-P-C4' energy: -44.282 flat angles P-C4'-P energy: -29.769 tors. eta vs tors. theta energy: -54.170 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: 8, replica: 2 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -625.305019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.305019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.870626 (E_RNA) where: Base-Base interactions energy: -416.825 where: short stacking energy: -184.428 Base-Backbone interact. energy: -0.392 local terms energy: -209.653169 where: bonds (distance) C4'-P energy: -42.037 bonds (distance) P-C4' energy: -42.426 flat angles C4'-P-C4' energy: -48.294 flat angles P-C4'-P energy: -26.285 tors. eta vs tors. theta energy: -50.611 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: 9, replica: 10 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -581.322205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.322205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.925912 (E_RNA) where: Base-Base interactions energy: -381.282 where: short stacking energy: -157.054 Base-Backbone interact. energy: -2.243 local terms energy: -198.400345 where: bonds (distance) C4'-P energy: -32.075 bonds (distance) P-C4' energy: -43.075 flat angles C4'-P-C4' energy: -42.907 flat angles P-C4'-P energy: -32.741 tors. eta vs tors. theta energy: -47.603 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: 10, replica: 3 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -577.624382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.624382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.319325 (E_RNA) where: Base-Base interactions energy: -404.954 where: short stacking energy: -168.741 Base-Backbone interact. energy: 1.387 local terms energy: -175.752655 where: bonds (distance) C4'-P energy: -27.703 bonds (distance) P-C4' energy: -33.779 flat angles C4'-P-C4' energy: -33.998 flat angles P-C4'-P energy: -27.879 tors. eta vs tors. theta energy: -52.394 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: 1, replica: 5 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -808.355429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.355429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.655288 (E_RNA) where: Base-Base interactions energy: -564.705 where: short stacking energy: -239.602 Base-Backbone interact. energy: -1.561 local terms energy: -243.389736 where: bonds (distance) C4'-P energy: -47.335 bonds (distance) P-C4' energy: -43.178 flat angles C4'-P-C4' energy: -49.098 flat angles P-C4'-P energy: -32.265 tors. eta vs tors. theta energy: -71.514 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: 2, replica: 8 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -786.707604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.707604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.745220 (E_RNA) where: Base-Base interactions energy: -542.222 where: short stacking energy: -229.551 Base-Backbone interact. energy: -0.233 local terms energy: -246.289835 where: bonds (distance) C4'-P energy: -47.502 bonds (distance) P-C4' energy: -40.089 flat angles C4'-P-C4' energy: -51.672 flat angles P-C4'-P energy: -30.181 tors. eta vs tors. theta energy: -76.847 Dist. restrs. and SS energy: 2.038 (S_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: 423 Temperature: 1.000000 Total energy: -790.243742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.243742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.292595 (E_RNA) where: Base-Base interactions energy: -540.959 where: short stacking energy: -222.866 Base-Backbone interact. energy: -0.338 local terms energy: -249.995491 where: bonds (distance) C4'-P energy: -43.444 bonds (distance) P-C4' energy: -50.920 flat angles C4'-P-C4' energy: -49.041 flat angles P-C4'-P energy: -29.690 tors. eta vs tors. theta energy: -76.901 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -790.440262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.440262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.853813 (E_RNA) where: Base-Base interactions energy: -548.384 where: short stacking energy: -239.129 Base-Backbone interact. energy: -0.301 local terms energy: -243.168570 where: bonds (distance) C4'-P energy: -41.786 bonds (distance) P-C4' energy: -37.849 flat angles C4'-P-C4' energy: -48.465 flat angles P-C4'-P energy: -36.494 tors. eta vs tors. theta energy: -78.575 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: 5, replica: 1 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -667.618753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.618753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.974018 (E_RNA) where: Base-Base interactions energy: -459.645 where: short stacking energy: -185.673 Base-Backbone interact. energy: -0.131 local terms energy: -211.198292 where: bonds (distance) C4'-P energy: -43.202 bonds (distance) P-C4' energy: -38.956 flat angles C4'-P-C4' energy: -42.950 flat angles P-C4'-P energy: -35.873 tors. eta vs tors. theta energy: -50.217 Dist. restrs. and SS energy: 3.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -618.330846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.330846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.722555 (E_RNA) where: Base-Base interactions energy: -417.187 where: short stacking energy: -179.666 Base-Backbone interact. energy: -0.612 local terms energy: -201.923199 where: bonds (distance) C4'-P energy: -45.765 bonds (distance) P-C4' energy: -39.020 flat angles C4'-P-C4' energy: -45.865 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -52.471 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -618.489756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.489756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.480288 (E_RNA) where: Base-Base interactions energy: -411.783 where: short stacking energy: -184.100 Base-Backbone interact. energy: -0.812 local terms energy: -206.885118 where: bonds (distance) C4'-P energy: -44.230 bonds (distance) P-C4' energy: -41.187 flat angles C4'-P-C4' energy: -49.361 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -48.777 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: 8, replica: 10 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -599.911821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.911821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.162554 (E_RNA) where: Base-Base interactions energy: -400.572 where: short stacking energy: -172.913 Base-Backbone interact. energy: -0.430 local terms energy: -200.161312 where: bonds (distance) C4'-P energy: -35.096 bonds (distance) P-C4' energy: -39.917 flat angles C4'-P-C4' energy: -46.871 flat angles P-C4'-P energy: -29.715 tors. eta vs tors. theta energy: -48.561 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: 9, replica: 2 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -597.051700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.051700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.990377 (E_RNA) where: Base-Base interactions energy: -409.191 where: short stacking energy: -175.565 Base-Backbone interact. energy: 0.411 local terms energy: -189.210658 where: bonds (distance) C4'-P energy: -33.274 bonds (distance) P-C4' energy: -40.712 flat angles C4'-P-C4' energy: -43.507 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -51.039 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -575.094543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.094543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.789818 (E_RNA) where: Base-Base interactions energy: -395.733 where: short stacking energy: -153.666 Base-Backbone interact. energy: -0.283 local terms energy: -180.773378 where: bonds (distance) C4'-P energy: -39.227 bonds (distance) P-C4' energy: -36.170 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -48.779 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: 1, replica: 5 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -813.505057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.505057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.441768 (E_RNA) where: Base-Base interactions energy: -569.774 where: short stacking energy: -242.814 Base-Backbone interact. energy: -1.316 local terms energy: -243.351387 where: bonds (distance) C4'-P energy: -46.758 bonds (distance) P-C4' energy: -43.785 flat angles C4'-P-C4' energy: -47.619 flat angles P-C4'-P energy: -31.293 tors. eta vs tors. theta energy: -73.897 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: 2, replica: 8 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -774.400645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.400645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.374238 (E_RNA) where: Base-Base interactions energy: -527.573 where: short stacking energy: -230.341 Base-Backbone interact. energy: -0.684 local terms energy: -248.117267 where: bonds (distance) C4'-P energy: -43.173 bonds (distance) P-C4' energy: -45.358 flat angles C4'-P-C4' energy: -54.335 flat angles P-C4'-P energy: -35.260 tors. eta vs tors. theta energy: -69.992 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: 424 Temperature: 1.000000 Total energy: -810.257259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.257259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.141768 (E_RNA) where: Base-Base interactions energy: -554.225 where: short stacking energy: -245.264 Base-Backbone interact. energy: -1.142 local terms energy: -255.774664 where: bonds (distance) C4'-P energy: -47.761 bonds (distance) P-C4' energy: -44.711 flat angles C4'-P-C4' energy: -52.414 flat angles P-C4'-P energy: -30.435 tors. eta vs tors. theta energy: -80.454 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: 4, replica: 9 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -775.463772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.463772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.296936 (E_RNA) where: Base-Base interactions energy: -538.889 where: short stacking energy: -225.373 Base-Backbone interact. energy: 0.539 local terms energy: -238.946591 where: bonds (distance) C4'-P energy: -45.314 bonds (distance) P-C4' energy: -41.121 flat angles C4'-P-C4' energy: -44.623 flat angles P-C4'-P energy: -36.513 tors. eta vs tors. theta energy: -71.376 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: 5, replica: 4 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -646.327480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.327480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.919127 (E_RNA) where: Base-Base interactions energy: -418.070 where: short stacking energy: -183.281 Base-Backbone interact. energy: -0.768 local terms energy: -228.080731 where: bonds (distance) C4'-P energy: -40.347 bonds (distance) P-C4' energy: -50.500 flat angles C4'-P-C4' energy: -56.435 flat angles P-C4'-P energy: -27.739 tors. eta vs tors. theta energy: -53.059 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -671.697796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.697796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.856885 (E_RNA) where: Base-Base interactions energy: -438.624 where: short stacking energy: -201.933 Base-Backbone interact. energy: -1.435 local terms energy: -233.797358 where: bonds (distance) C4'-P energy: -49.442 bonds (distance) P-C4' energy: -43.908 flat angles C4'-P-C4' energy: -47.497 flat angles P-C4'-P energy: -34.778 tors. eta vs tors. theta energy: -58.173 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: 10 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -608.448776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.448776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.380208 (E_RNA) where: Base-Base interactions energy: -412.438 where: short stacking energy: -169.677 Base-Backbone interact. energy: -1.335 local terms energy: -200.606740 where: bonds (distance) C4'-P energy: -34.013 bonds (distance) P-C4' energy: -48.415 flat angles C4'-P-C4' energy: -37.502 flat angles P-C4'-P energy: -32.662 tors. eta vs tors. theta energy: -48.015 Dist. restrs. and SS energy: 5.931 (S_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: -596.524777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.524777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.921546 (E_RNA) where: Base-Base interactions energy: -405.878 where: short stacking energy: -174.218 Base-Backbone interact. energy: -0.807 local terms energy: -191.237217 where: bonds (distance) C4'-P energy: -30.010 bonds (distance) P-C4' energy: -31.192 flat angles C4'-P-C4' energy: -46.611 flat angles P-C4'-P energy: -29.661 tors. eta vs tors. theta energy: -53.764 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: 9, replica: 2 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -600.448351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.448351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.774913 (E_RNA) where: Base-Base interactions energy: -404.246 where: short stacking energy: -177.797 Base-Backbone interact. energy: -0.855 local terms energy: -196.673841 where: bonds (distance) C4'-P energy: -41.048 bonds (distance) P-C4' energy: -40.251 flat angles C4'-P-C4' energy: -36.774 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -57.819 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: 3 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -571.545103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.545103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.808146 (E_RNA) where: Base-Base interactions energy: -381.494 where: short stacking energy: -158.324 Base-Backbone interact. energy: 0.338 local terms energy: -192.652652 where: bonds (distance) C4'-P energy: -39.791 bonds (distance) P-C4' energy: -29.440 flat angles C4'-P-C4' energy: -43.988 flat angles P-C4'-P energy: -30.821 tors. eta vs tors. theta energy: -48.613 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: 1, replica: 5 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -810.628630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.628630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.404823 (E_RNA) where: Base-Base interactions energy: -561.437 where: short stacking energy: -239.976 Base-Backbone interact. energy: -0.151 local terms energy: -250.817048 where: bonds (distance) C4'-P energy: -43.766 bonds (distance) P-C4' energy: -47.516 flat angles C4'-P-C4' energy: -51.290 flat angles P-C4'-P energy: -33.310 tors. eta vs tors. theta energy: -74.935 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: 7 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -800.442792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.442792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.782133 (E_RNA) where: Base-Base interactions energy: -540.615 where: short stacking energy: -227.264 Base-Backbone interact. energy: -0.434 local terms energy: -261.732894 where: bonds (distance) C4'-P energy: -51.201 bonds (distance) P-C4' energy: -46.908 flat angles C4'-P-C4' energy: -49.733 flat angles P-C4'-P energy: -39.056 tors. eta vs tors. theta energy: -74.835 Dist. restrs. and SS energy: 2.339 (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: 8 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -770.594463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.594463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.167324 (E_RNA) where: Base-Base interactions energy: -523.501 where: short stacking energy: -228.029 Base-Backbone interact. energy: -0.427 local terms energy: -247.238795 where: bonds (distance) C4'-P energy: -41.285 bonds (distance) P-C4' energy: -42.271 flat angles C4'-P-C4' energy: -51.281 flat angles P-C4'-P energy: -35.900 tors. eta vs tors. theta energy: -76.503 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -771.530303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.530303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.370874 (E_RNA) where: Base-Base interactions energy: -522.770 where: short stacking energy: -217.587 Base-Backbone interact. energy: -0.036 local terms energy: -250.564869 where: bonds (distance) C4'-P energy: -41.739 bonds (distance) P-C4' energy: -49.163 flat angles C4'-P-C4' energy: -50.723 flat angles P-C4'-P energy: -33.952 tors. eta vs tors. theta energy: -74.987 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: 5, replica: 4 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -662.428775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.428775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.427263 (E_RNA) where: Base-Base interactions energy: -457.786 where: short stacking energy: -197.802 Base-Backbone interact. energy: -0.220 local terms energy: -205.421745 where: bonds (distance) C4'-P energy: -39.045 bonds (distance) P-C4' energy: -39.812 flat angles C4'-P-C4' energy: -42.443 flat angles P-C4'-P energy: -33.727 tors. eta vs tors. theta energy: -50.395 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: 6, replica: 10 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -654.710154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.710154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.554400 (E_RNA) where: Base-Base interactions energy: -433.399 where: short stacking energy: -186.240 Base-Backbone interact. energy: -0.846 local terms energy: -221.309380 where: bonds (distance) C4'-P energy: -44.681 bonds (distance) P-C4' energy: -41.136 flat angles C4'-P-C4' energy: -46.053 flat angles P-C4'-P energy: -32.579 tors. eta vs tors. theta energy: -56.860 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: 7, replica: 1 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -628.451543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.451543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.351934 (E_RNA) where: Base-Base interactions energy: -435.511 where: short stacking energy: -181.532 Base-Backbone interact. energy: -0.314 local terms energy: -194.527271 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -38.660 flat angles C4'-P-C4' energy: -51.695 flat angles P-C4'-P energy: -28.366 tors. eta vs tors. theta energy: -46.388 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: 8, replica: 2 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -627.159090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.159090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.155114 (E_RNA) where: Base-Base interactions energy: -413.182 where: short stacking energy: -167.310 Base-Backbone interact. energy: -0.265 local terms energy: -214.708837 where: bonds (distance) C4'-P energy: -37.204 bonds (distance) P-C4' energy: -46.712 flat angles C4'-P-C4' energy: -47.813 flat angles P-C4'-P energy: -37.083 tors. eta vs tors. theta energy: -45.896 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -593.025880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.025880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.351459 (E_RNA) where: Base-Base interactions energy: -398.010 where: short stacking energy: -167.159 Base-Backbone interact. energy: -0.266 local terms energy: -196.075127 where: bonds (distance) C4'-P energy: -38.854 bonds (distance) P-C4' energy: -33.659 flat angles C4'-P-C4' energy: -44.856 flat angles P-C4'-P energy: -33.644 tors. eta vs tors. theta energy: -45.063 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -606.406881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.406881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.840903 (E_RNA) where: Base-Base interactions energy: -400.420 where: short stacking energy: -165.587 Base-Backbone interact. energy: -0.778 local terms energy: -207.643176 where: bonds (distance) C4'-P energy: -39.723 bonds (distance) P-C4' energy: -42.752 flat angles C4'-P-C4' energy: -39.855 flat angles P-C4'-P energy: -34.742 tors. eta vs tors. theta energy: -50.571 Dist. restrs. and SS energy: 2.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -838.399274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.399274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.615929 (E_RNA) where: Base-Base interactions energy: -571.027 where: short stacking energy: -246.077 Base-Backbone interact. energy: -1.338 local terms energy: -267.250653 where: bonds (distance) C4'-P energy: -46.979 bonds (distance) P-C4' energy: -50.247 flat angles C4'-P-C4' energy: -56.343 flat angles P-C4'-P energy: -33.809 tors. eta vs tors. theta energy: -79.873 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: 5 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -798.958720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.958720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.152675 (E_RNA) where: Base-Base interactions energy: -544.795 where: short stacking energy: -236.204 Base-Backbone interact. energy: -0.067 local terms energy: -255.290079 where: bonds (distance) C4'-P energy: -40.642 bonds (distance) P-C4' energy: -51.055 flat angles C4'-P-C4' energy: -54.001 flat angles P-C4'-P energy: -32.948 tors. eta vs tors. theta energy: -76.644 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: 8 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -782.500224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.500224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.174747 (E_RNA) where: Base-Base interactions energy: -531.276 where: short stacking energy: -238.410 Base-Backbone interact. energy: 0.037 local terms energy: -251.935476 where: bonds (distance) C4'-P energy: -37.311 bonds (distance) P-C4' energy: -47.713 flat angles C4'-P-C4' energy: -52.983 flat angles P-C4'-P energy: -39.652 tors. eta vs tors. theta energy: -74.277 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: 4, replica: 9 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -755.737428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.737428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.087849 (E_RNA) where: Base-Base interactions energy: -518.113 where: short stacking energy: -223.100 Base-Backbone interact. energy: -0.360 local terms energy: -239.615094 where: bonds (distance) C4'-P energy: -43.837 bonds (distance) P-C4' energy: -48.381 flat angles C4'-P-C4' energy: -51.528 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -72.115 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: 5, replica: 10 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -653.812951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.812951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.189973 (E_RNA) where: Base-Base interactions energy: -449.688 where: short stacking energy: -207.656 Base-Backbone interact. energy: -0.007 local terms energy: -206.495149 where: bonds (distance) C4'-P energy: -42.021 bonds (distance) P-C4' energy: -37.257 flat angles C4'-P-C4' energy: -37.970 flat angles P-C4'-P energy: -30.010 tors. eta vs tors. theta energy: -59.238 Dist. restrs. and SS energy: 2.377 (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: 426 Temperature: 1.150000 Total energy: -644.314417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.314417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.333865 (E_RNA) where: Base-Base interactions energy: -429.838 where: short stacking energy: -191.255 Base-Backbone interact. energy: -0.272 local terms energy: -216.224007 where: bonds (distance) C4'-P energy: -45.996 bonds (distance) P-C4' energy: -37.917 flat angles C4'-P-C4' energy: -44.380 flat angles P-C4'-P energy: -25.794 tors. eta vs tors. theta energy: -62.137 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: 7, replica: 2 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -626.234220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.234220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.317060 (E_RNA) where: Base-Base interactions energy: -421.315 where: short stacking energy: -184.525 Base-Backbone interact. energy: -0.212 local terms energy: -205.790261 where: bonds (distance) C4'-P energy: -39.925 bonds (distance) P-C4' energy: -42.089 flat angles C4'-P-C4' energy: -44.599 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -56.070 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: 8, replica: 1 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -613.018631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.018631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.444089 (E_RNA) where: Base-Base interactions energy: -412.598 where: short stacking energy: -176.290 Base-Backbone interact. energy: -0.491 local terms energy: -202.354599 where: bonds (distance) C4'-P energy: -41.301 bonds (distance) P-C4' energy: -33.188 flat angles C4'-P-C4' energy: -45.934 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -58.781 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: 9, replica: 6 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -607.029927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.029927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.337263 (E_RNA) where: Base-Base interactions energy: -395.749 where: short stacking energy: -154.251 Base-Backbone interact. energy: -0.524 local terms energy: -212.064139 where: bonds (distance) C4'-P energy: -37.339 bonds (distance) P-C4' energy: -38.989 flat angles C4'-P-C4' energy: -51.124 flat angles P-C4'-P energy: -33.236 tors. eta vs tors. theta energy: -51.377 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -589.725548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.725548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.480819 (E_RNA) where: Base-Base interactions energy: -410.958 where: short stacking energy: -178.824 Base-Backbone interact. energy: 3.127 local terms energy: -182.650133 where: bonds (distance) C4'-P energy: -36.309 bonds (distance) P-C4' energy: -30.727 flat angles C4'-P-C4' energy: -38.699 flat angles P-C4'-P energy: -26.452 tors. eta vs tors. theta energy: -50.464 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: 1, replica: 7 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -840.174666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.174666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.801391 (E_RNA) where: Base-Base interactions energy: -580.100 where: short stacking energy: -254.888 Base-Backbone interact. energy: -1.136 local terms energy: -260.565705 where: bonds (distance) C4'-P energy: -43.155 bonds (distance) P-C4' energy: -52.625 flat angles C4'-P-C4' energy: -49.932 flat angles P-C4'-P energy: -36.215 tors. eta vs tors. theta energy: -78.639 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: 2, replica: 5 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -801.741862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.741862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.901664 (E_RNA) where: Base-Base interactions energy: -548.520 where: short stacking energy: -236.600 Base-Backbone interact. energy: -0.453 local terms energy: -254.929108 where: bonds (distance) C4'-P energy: -50.960 bonds (distance) P-C4' energy: -43.165 flat angles C4'-P-C4' energy: -50.797 flat angles P-C4'-P energy: -32.257 tors. eta vs tors. theta energy: -77.750 Dist. restrs. and SS energy: 2.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -759.816358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.816358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.971116 (E_RNA) where: Base-Base interactions energy: -526.285 where: short stacking energy: -229.317 Base-Backbone interact. energy: -0.045 local terms energy: -235.641506 where: bonds (distance) C4'-P energy: -32.601 bonds (distance) P-C4' energy: -47.688 flat angles C4'-P-C4' energy: -50.653 flat angles P-C4'-P energy: -34.902 tors. eta vs tors. theta energy: -69.797 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: 4, replica: 9 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -771.856853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.856853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.399843 (E_RNA) where: Base-Base interactions energy: -521.645 where: short stacking energy: -230.505 Base-Backbone interact. energy: 0.158 local terms energy: -252.913018 where: bonds (distance) C4'-P energy: -42.956 bonds (distance) P-C4' energy: -43.111 flat angles C4'-P-C4' energy: -55.344 flat angles P-C4'-P energy: -36.397 tors. eta vs tors. theta energy: -75.105 Dist. restrs. and SS energy: 2.543 (S_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: 427 Temperature: 1.100000 Total energy: -669.818565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.818565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.704185 (E_RNA) where: Base-Base interactions energy: -447.328 where: short stacking energy: -209.086 Base-Backbone interact. energy: -0.676 local terms energy: -222.700012 where: bonds (distance) C4'-P energy: -49.345 bonds (distance) P-C4' energy: -34.687 flat angles C4'-P-C4' energy: -39.873 flat angles P-C4'-P energy: -39.782 tors. eta vs tors. theta energy: -59.012 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: 6, replica: 4 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -651.833175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.833175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.623265 (E_RNA) where: Base-Base interactions energy: -433.955 where: short stacking energy: -201.548 Base-Backbone interact. energy: -0.501 local terms energy: -218.166726 where: bonds (distance) C4'-P energy: -41.722 bonds (distance) P-C4' energy: -45.333 flat angles C4'-P-C4' energy: -43.618 flat angles P-C4'-P energy: -27.163 tors. eta vs tors. theta energy: -60.331 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -658.347851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.347851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.169531 (E_RNA) where: Base-Base interactions energy: -438.570 where: short stacking energy: -186.499 Base-Backbone interact. energy: -0.608 local terms energy: -219.991825 where: bonds (distance) C4'-P energy: -39.953 bonds (distance) P-C4' energy: -46.553 flat angles C4'-P-C4' energy: -46.957 flat angles P-C4'-P energy: -31.877 tors. eta vs tors. theta energy: -54.652 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: 8, replica: 1 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -628.075548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.075548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.745338 (E_RNA) where: Base-Base interactions energy: -426.366 where: short stacking energy: -183.175 Base-Backbone interact. energy: -1.234 local terms energy: -201.144436 where: bonds (distance) C4'-P energy: -40.883 bonds (distance) P-C4' energy: -41.871 flat angles C4'-P-C4' energy: -43.745 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -51.596 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: 9, replica: 6 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -593.400505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.400505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.454582 (E_RNA) where: Base-Base interactions energy: -391.084 where: short stacking energy: -164.528 Base-Backbone interact. energy: -0.241 local terms energy: -203.129484 where: bonds (distance) C4'-P energy: -40.410 bonds (distance) P-C4' energy: -39.625 flat angles C4'-P-C4' energy: -43.243 flat angles P-C4'-P energy: -37.038 tors. eta vs tors. theta energy: -42.813 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: 10, replica: 3 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -572.769920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.769920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.813681 (E_RNA) where: Base-Base interactions energy: -392.629 where: short stacking energy: -167.098 Base-Backbone interact. energy: -0.445 local terms energy: -181.739735 where: bonds (distance) C4'-P energy: -36.160 bonds (distance) P-C4' energy: -35.871 flat angles C4'-P-C4' energy: -44.460 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: -39.511 Dist. restrs. and SS energy: 2.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -836.731086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.731086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.208680 (E_RNA) where: Base-Base interactions energy: -574.026 where: short stacking energy: -247.934 Base-Backbone interact. energy: -1.567 local terms energy: -262.616378 where: bonds (distance) C4'-P energy: -45.387 bonds (distance) P-C4' energy: -53.347 flat angles C4'-P-C4' energy: -55.460 flat angles P-C4'-P energy: -30.550 tors. eta vs tors. theta energy: -77.872 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: 2, replica: 5 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -807.221691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.221691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.102344 (E_RNA) where: Base-Base interactions energy: -555.310 where: short stacking energy: -244.814 Base-Backbone interact. energy: -1.127 local terms energy: -251.665693 where: bonds (distance) C4'-P energy: -37.045 bonds (distance) P-C4' energy: -45.932 flat angles C4'-P-C4' energy: -54.228 flat angles P-C4'-P energy: -40.187 tors. eta vs tors. theta energy: -74.272 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: 3, replica: 9 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -774.133193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.133193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.398218 (E_RNA) where: Base-Base interactions energy: -540.885 where: short stacking energy: -232.694 Base-Backbone interact. energy: 1.867 local terms energy: -237.379491 where: bonds (distance) C4'-P energy: -40.948 bonds (distance) P-C4' energy: -38.720 flat angles C4'-P-C4' energy: -52.813 flat angles P-C4'-P energy: -37.645 tors. eta vs tors. theta energy: -67.253 Dist. restrs. and SS energy: 2.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -700.424207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.424207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.121430 (E_RNA) where: Base-Base interactions energy: -467.203 where: short stacking energy: -194.921 Base-Backbone interact. energy: 2.143 local terms energy: -238.061008 where: bonds (distance) C4'-P energy: -45.472 bonds (distance) P-C4' energy: -51.463 flat angles C4'-P-C4' energy: -43.390 flat angles P-C4'-P energy: -35.971 tors. eta vs tors. theta energy: -61.765 Dist. restrs. and SS energy: 2.697 (S_DIST_RNA) chem. 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: -659.232293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.232293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.611384 (E_RNA) where: Base-Base interactions energy: -459.080 where: short stacking energy: -201.139 Base-Backbone interact. energy: -0.193 local terms energy: -200.338119 where: bonds (distance) C4'-P energy: -34.583 bonds (distance) P-C4' energy: -42.004 flat angles C4'-P-C4' energy: -39.878 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -59.062 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: 6, replica: 10 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -636.814867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.814867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.023003 (E_RNA) where: Base-Base interactions energy: -427.063 where: short stacking energy: -178.999 Base-Backbone interact. energy: 1.059 local terms energy: -214.019482 where: bonds (distance) C4'-P energy: -39.694 bonds (distance) P-C4' energy: -45.314 flat angles C4'-P-C4' energy: -46.262 flat angles P-C4'-P energy: -32.463 tors. eta vs tors. theta energy: -50.286 Dist. restrs. and SS energy: 3.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -634.910244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.910244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.750316 (E_RNA) where: Base-Base interactions energy: -439.205 where: short stacking energy: -192.053 Base-Backbone interact. energy: -1.419 local terms energy: -195.125808 where: bonds (distance) C4'-P energy: -36.051 bonds (distance) P-C4' energy: -48.308 flat angles C4'-P-C4' energy: -34.301 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -54.060 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: 8, replica: 2 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -599.210554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.210554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.388494 (E_RNA) where: Base-Base interactions energy: -402.628 where: short stacking energy: -175.719 Base-Backbone interact. energy: -0.386 local terms energy: -197.374443 where: bonds (distance) C4'-P energy: -48.372 bonds (distance) P-C4' energy: -30.020 flat angles C4'-P-C4' energy: -47.364 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -46.714 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: 9, replica: 3 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -588.189941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.189941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.129621 (E_RNA) where: Base-Base interactions energy: -404.209 where: short stacking energy: -176.600 Base-Backbone interact. energy: -0.597 local terms energy: -184.323585 where: bonds (distance) C4'-P energy: -34.685 bonds (distance) P-C4' energy: -43.000 flat angles C4'-P-C4' energy: -43.806 flat angles P-C4'-P energy: -17.082 tors. eta vs tors. theta energy: -45.750 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: 10, replica: 6 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -566.247667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.247667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.355977 (E_RNA) where: Base-Base interactions energy: -379.178 where: short stacking energy: -156.310 Base-Backbone interact. energy: -0.438 local terms energy: -187.740157 where: bonds (distance) C4'-P energy: -28.507 bonds (distance) P-C4' energy: -43.840 flat angles C4'-P-C4' energy: -45.927 flat angles P-C4'-P energy: -37.215 tors. eta vs tors. theta energy: -32.251 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: 1, replica: 7 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -846.938317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.938317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.242102 (E_RNA) where: Base-Base interactions energy: -577.533 where: short stacking energy: -245.591 Base-Backbone interact. energy: -1.663 local terms energy: -270.046375 where: bonds (distance) C4'-P energy: -47.963 bonds (distance) P-C4' energy: -47.507 flat angles C4'-P-C4' energy: -57.417 flat angles P-C4'-P energy: -32.820 tors. eta vs tors. theta energy: -84.340 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: 2, replica: 5 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -814.385831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.385831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.061233 (E_RNA) where: Base-Base interactions energy: -570.863 where: short stacking energy: -243.092 Base-Backbone interact. energy: -0.598 local terms energy: -244.600402 where: bonds (distance) C4'-P energy: -37.486 bonds (distance) P-C4' energy: -36.578 flat angles C4'-P-C4' energy: -56.952 flat angles P-C4'-P energy: -39.902 tors. eta vs tors. theta energy: -73.683 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: 3, replica: 9 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -771.355414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.355414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.414428 (E_RNA) where: Base-Base interactions energy: -525.499 where: short stacking energy: -217.873 Base-Backbone interact. energy: -0.701 local terms energy: -246.214835 where: bonds (distance) C4'-P energy: -42.841 bonds (distance) P-C4' energy: -43.079 flat angles C4'-P-C4' energy: -50.645 flat angles P-C4'-P energy: -33.572 tors. eta vs tors. theta energy: -76.078 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: 4, replica: 8 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -704.157046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.157046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.171494 (E_RNA) where: Base-Base interactions energy: -473.381 where: short stacking energy: -204.884 Base-Backbone interact. energy: -0.991 local terms energy: -230.799293 where: bonds (distance) C4'-P energy: -39.837 bonds (distance) P-C4' energy: -48.217 flat angles C4'-P-C4' energy: -48.864 flat angles P-C4'-P energy: -33.335 tors. eta vs tors. theta energy: -60.546 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: 5, replica: 4 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -658.161684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.161684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.066744 (E_RNA) where: Base-Base interactions energy: -436.042 where: short stacking energy: -196.949 Base-Backbone interact. energy: -0.158 local terms energy: -222.866902 where: bonds (distance) C4'-P energy: -52.100 bonds (distance) P-C4' energy: -38.786 flat angles C4'-P-C4' energy: -48.355 flat angles P-C4'-P energy: -27.110 tors. eta vs tors. theta energy: -56.516 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: 6, replica: 1 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -642.137469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.137469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.930535 (E_RNA) where: Base-Base interactions energy: -416.936 where: short stacking energy: -187.970 Base-Backbone interact. energy: -2.679 local terms energy: -223.315214 where: bonds (distance) C4'-P energy: -37.036 bonds (distance) P-C4' energy: -43.823 flat angles C4'-P-C4' energy: -52.286 flat angles P-C4'-P energy: -34.223 tors. eta vs tors. theta energy: -55.947 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -632.690438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.690438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.533219 (E_RNA) where: Base-Base interactions energy: -436.290 where: short stacking energy: -179.048 Base-Backbone interact. energy: -0.802 local terms energy: -197.441029 where: bonds (distance) C4'-P energy: -44.266 bonds (distance) P-C4' energy: -40.433 flat angles C4'-P-C4' energy: -37.444 flat angles P-C4'-P energy: -26.685 tors. eta vs tors. theta energy: -48.612 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: 8, replica: 3 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -602.249048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.249048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.851911 (E_RNA) where: Base-Base interactions energy: -393.540 where: short stacking energy: -171.445 Base-Backbone interact. energy: -0.354 local terms energy: -208.957890 where: bonds (distance) C4'-P energy: -35.986 bonds (distance) P-C4' energy: -43.481 flat angles C4'-P-C4' energy: -43.461 flat angles P-C4'-P energy: -33.191 tors. eta vs tors. theta energy: -52.840 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: 9, replica: 2 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -591.397950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.397950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.163371 (E_RNA) where: Base-Base interactions energy: -402.376 where: short stacking energy: -171.986 Base-Backbone interact. energy: -1.810 local terms energy: -187.978194 where: bonds (distance) C4'-P energy: -38.970 bonds (distance) P-C4' energy: -40.621 flat angles C4'-P-C4' energy: -38.304 flat angles P-C4'-P energy: -26.610 tors. eta vs tors. theta energy: -43.473 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: 429 Temperature: 1.350000 Total energy: -580.608233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.608233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.941157 (E_RNA) where: Base-Base interactions energy: -387.505 where: short stacking energy: -170.072 Base-Backbone interact. energy: 1.517 local terms energy: -196.952663 where: bonds (distance) C4'-P energy: -41.644 bonds (distance) P-C4' energy: -42.576 flat angles C4'-P-C4' energy: -46.532 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -42.566 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: 1, replica: 7 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -834.931993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.931993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.293981 (E_RNA) where: Base-Base interactions energy: -575.256 where: short stacking energy: -250.470 Base-Backbone interact. energy: -0.218 local terms energy: -260.820811 where: bonds (distance) C4'-P energy: -46.201 bonds (distance) P-C4' energy: -49.960 flat angles C4'-P-C4' energy: -48.614 flat angles P-C4'-P energy: -38.938 tors. eta vs tors. theta energy: -77.108 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: 2, replica: 5 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -803.153775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.153775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.383230 (E_RNA) where: Base-Base interactions energy: -540.113 where: short stacking energy: -234.082 Base-Backbone interact. energy: 0.108 local terms energy: -264.378462 where: bonds (distance) C4'-P energy: -46.233 bonds (distance) P-C4' energy: -49.868 flat angles C4'-P-C4' energy: -58.133 flat angles P-C4'-P energy: -34.602 tors. eta vs tors. theta energy: -75.542 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: 3, replica: 9 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -788.803248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.803248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.576209 (E_RNA) where: Base-Base interactions energy: -526.820 where: short stacking energy: -233.845 Base-Backbone interact. energy: -0.845 local terms energy: -261.911030 where: bonds (distance) C4'-P energy: -51.800 bonds (distance) P-C4' energy: -48.761 flat angles C4'-P-C4' energy: -55.325 flat angles P-C4'-P energy: -37.298 tors. eta vs tors. theta energy: -68.726 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: 8 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -697.226233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.226233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.117465 (E_RNA) where: Base-Base interactions energy: -468.891 where: short stacking energy: -188.557 Base-Backbone interact. energy: -0.216 local terms energy: -230.009914 where: bonds (distance) C4'-P energy: -49.438 bonds (distance) P-C4' energy: -40.173 flat angles C4'-P-C4' energy: -43.848 flat angles P-C4'-P energy: -34.783 tors. eta vs tors. theta energy: -61.768 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: 5, replica: 1 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -654.284676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.284676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.814445 (E_RNA) where: Base-Base interactions energy: -447.757 where: short stacking energy: -182.351 Base-Backbone interact. energy: 0.282 local terms energy: -207.339564 where: bonds (distance) C4'-P energy: -38.053 bonds (distance) P-C4' energy: -50.115 flat angles C4'-P-C4' energy: -41.954 flat angles P-C4'-P energy: -28.038 tors. eta vs tors. theta energy: -49.179 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -634.161932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.161932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.652314 (E_RNA) where: Base-Base interactions energy: -428.331 where: short stacking energy: -174.593 Base-Backbone interact. energy: 1.150 local terms energy: -208.470985 where: bonds (distance) C4'-P energy: -40.079 bonds (distance) P-C4' energy: -47.097 flat angles C4'-P-C4' energy: -46.615 flat angles P-C4'-P energy: -31.742 tors. eta vs tors. theta energy: -42.939 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: 3 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -631.062906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.062906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.143560 (E_RNA) where: Base-Base interactions energy: -425.383 where: short stacking energy: -182.863 Base-Backbone interact. energy: -0.508 local terms energy: -206.252147 where: bonds (distance) C4'-P energy: -39.078 bonds (distance) P-C4' energy: -49.612 flat angles C4'-P-C4' energy: -43.560 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -51.173 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: 8, replica: 10 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -613.547501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.547501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.240323 (E_RNA) where: Base-Base interactions energy: -414.379 where: short stacking energy: -174.238 Base-Backbone interact. energy: -0.705 local terms energy: -200.156878 where: bonds (distance) C4'-P energy: -40.633 bonds (distance) P-C4' energy: -40.618 flat angles C4'-P-C4' energy: -37.224 flat angles P-C4'-P energy: -25.609 tors. eta vs tors. theta energy: -56.074 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: 9, replica: 2 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -604.617894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.617894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.373570 (E_RNA) where: Base-Base interactions energy: -395.617 where: short stacking energy: -171.337 Base-Backbone interact. energy: -0.298 local terms energy: -209.458143 where: bonds (distance) C4'-P energy: -38.431 bonds (distance) P-C4' energy: -45.109 flat angles C4'-P-C4' energy: -50.374 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -52.390 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: 10, replica: 6 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -556.002973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.002973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.600893 (E_RNA) where: Base-Base interactions energy: -365.805 where: short stacking energy: -138.859 Base-Backbone interact. energy: -0.173 local terms energy: -191.623022 where: bonds (distance) C4'-P energy: -34.197 bonds (distance) P-C4' energy: -46.905 flat angles C4'-P-C4' energy: -46.525 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -39.375 Dist. restrs. and SS energy: 1.598 (S_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: 431 Temperature: 0.900000 Total energy: -850.147356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.147356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.257619 (E_RNA) where: Base-Base interactions energy: -600.936 where: short stacking energy: -256.540 Base-Backbone interact. energy: -0.767 local terms energy: -249.554692 where: bonds (distance) C4'-P energy: -38.085 bonds (distance) P-C4' energy: -40.182 flat angles C4'-P-C4' energy: -55.266 flat angles P-C4'-P energy: -33.931 tors. eta vs tors. theta energy: -82.091 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: 2, replica: 9 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -800.118249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.118249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.944446 (E_RNA) where: Base-Base interactions energy: -532.649 where: short stacking energy: -218.276 Base-Backbone interact. energy: -0.266 local terms energy: -268.029850 where: bonds (distance) C4'-P energy: -54.767 bonds (distance) P-C4' energy: -54.028 flat angles C4'-P-C4' energy: -55.249 flat angles P-C4'-P energy: -31.201 tors. eta vs tors. theta energy: -72.786 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: 3, replica: 5 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -784.981630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.981630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.274445 (E_RNA) where: Base-Base interactions energy: -539.333 where: short stacking energy: -229.120 Base-Backbone interact. energy: -0.791 local terms energy: -246.150609 where: bonds (distance) C4'-P energy: -37.454 bonds (distance) P-C4' energy: -40.741 flat angles C4'-P-C4' energy: -53.036 flat angles P-C4'-P energy: -38.586 tors. eta vs tors. theta energy: -76.334 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: 4, replica: 8 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -697.947821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.947821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.839146 (E_RNA) where: Base-Base interactions energy: -464.495 where: short stacking energy: -209.630 Base-Backbone interact. energy: 2.321 local terms energy: -236.665238 where: bonds (distance) C4'-P energy: -45.676 bonds (distance) P-C4' energy: -42.024 flat angles C4'-P-C4' energy: -50.336 flat angles P-C4'-P energy: -37.846 tors. eta vs tors. theta energy: -60.784 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: 5, replica: 1 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -638.506000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.506000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.660301 (E_RNA) where: Base-Base interactions energy: -419.167 where: short stacking energy: -171.919 Base-Backbone interact. energy: -1.600 local terms energy: -218.893952 where: bonds (distance) C4'-P energy: -47.326 bonds (distance) P-C4' energy: -38.768 flat angles C4'-P-C4' energy: -50.911 flat angles P-C4'-P energy: -32.126 tors. eta vs tors. theta energy: -49.763 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: 6, replica: 3 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -633.533218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.533218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.551301 (E_RNA) where: Base-Base interactions energy: -425.255 where: short stacking energy: -176.387 Base-Backbone interact. energy: -0.750 local terms energy: -208.546269 where: bonds (distance) C4'-P energy: -40.025 bonds (distance) P-C4' energy: -34.328 flat angles C4'-P-C4' energy: -48.091 flat angles P-C4'-P energy: -32.162 tors. eta vs tors. theta energy: -53.940 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: 7, replica: 4 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -647.213405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.213405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.797797 (E_RNA) where: Base-Base interactions energy: -434.103 where: short stacking energy: -191.739 Base-Backbone interact. energy: 0.678 local terms energy: -216.372913 where: bonds (distance) C4'-P energy: -42.428 bonds (distance) P-C4' energy: -39.406 flat angles C4'-P-C4' energy: -48.780 flat angles P-C4'-P energy: -31.662 tors. eta vs tors. theta energy: -54.098 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: 8, replica: 2 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -617.811422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.811422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.406327 (E_RNA) where: Base-Base interactions energy: -413.364 where: short stacking energy: -173.134 Base-Backbone interact. energy: -0.078 local terms energy: -204.964108 where: bonds (distance) C4'-P energy: -35.646 bonds (distance) P-C4' energy: -40.095 flat angles C4'-P-C4' energy: -42.087 flat angles P-C4'-P energy: -35.446 tors. eta vs tors. theta energy: -51.690 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: 9, replica: 10 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -599.527146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.527146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.115566 (E_RNA) where: Base-Base interactions energy: -402.652 where: short stacking energy: -181.794 Base-Backbone interact. energy: -1.549 local terms energy: -196.914866 where: bonds (distance) C4'-P energy: -34.983 bonds (distance) P-C4' energy: -36.008 flat angles C4'-P-C4' energy: -46.361 flat angles P-C4'-P energy: -27.940 tors. eta vs tors. theta energy: -51.623 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: 10, replica: 6 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -579.314475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.314475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.093472 (E_RNA) where: Base-Base interactions energy: -402.869 where: short stacking energy: -168.086 Base-Backbone interact. energy: 0.375 local terms energy: -177.598959 where: bonds (distance) C4'-P energy: -33.934 bonds (distance) P-C4' energy: -37.059 flat angles C4'-P-C4' energy: -33.700 flat angles P-C4'-P energy: -28.347 tors. eta vs tors. theta energy: -44.560 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: 1, replica: 9 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -794.413091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.413091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.486421 (E_RNA) where: Base-Base interactions energy: -541.173 where: short stacking energy: -227.899 Base-Backbone interact. energy: -0.158 local terms energy: -254.155331 where: bonds (distance) C4'-P energy: -41.207 bonds (distance) P-C4' energy: -48.088 flat angles C4'-P-C4' energy: -57.243 flat angles P-C4'-P energy: -35.322 tors. eta vs tors. theta energy: -72.296 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: 2, replica: 7 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -829.529031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.529031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.734261 (E_RNA) where: Base-Base interactions energy: -573.057 where: short stacking energy: -248.353 Base-Backbone interact. energy: -0.304 local terms energy: -256.372830 where: bonds (distance) C4'-P energy: -46.744 bonds (distance) P-C4' energy: -37.626 flat angles C4'-P-C4' energy: -56.834 flat angles P-C4'-P energy: -39.035 tors. eta vs tors. theta energy: -76.133 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -773.621441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.621441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.019696 (E_RNA) where: Base-Base interactions energy: -517.252 where: short stacking energy: -216.330 Base-Backbone interact. energy: -0.705 local terms energy: -256.062578 where: bonds (distance) C4'-P energy: -54.909 bonds (distance) P-C4' energy: -46.595 flat angles C4'-P-C4' energy: -56.901 flat angles P-C4'-P energy: -32.081 tors. eta vs tors. theta energy: -65.577 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -677.985975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.985975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.656906 (E_RNA) where: Base-Base interactions energy: -436.629 where: short stacking energy: -196.990 Base-Backbone interact. energy: -0.186 local terms energy: -241.842316 where: bonds (distance) C4'-P energy: -47.488 bonds (distance) P-C4' energy: -55.352 flat angles C4'-P-C4' energy: -43.945 flat angles P-C4'-P energy: -30.574 tors. eta vs tors. theta energy: -64.484 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: 5, replica: 1 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -663.262487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.262487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.435037 (E_RNA) where: Base-Base interactions energy: -446.499 where: short stacking energy: -200.641 Base-Backbone interact. energy: 0.064 local terms energy: -219.000064 where: bonds (distance) C4'-P energy: -38.294 bonds (distance) P-C4' energy: -44.477 flat angles C4'-P-C4' energy: -50.691 flat angles P-C4'-P energy: -28.409 tors. eta vs tors. theta energy: -57.129 Dist. restrs. and SS energy: 2.173 (S_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: 432 Temperature: 1.150000 Total energy: -640.269361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.269361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.737935 (E_RNA) where: Base-Base interactions energy: -422.929 where: short stacking energy: -186.275 Base-Backbone interact. energy: -0.526 local terms energy: -219.282717 where: bonds (distance) C4'-P energy: -42.534 bonds (distance) P-C4' energy: -44.339 flat angles C4'-P-C4' energy: -42.296 flat angles P-C4'-P energy: -39.930 tors. eta vs tors. theta energy: -50.184 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: 7, replica: 4 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -615.925055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.925055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.851004 (E_RNA) where: Base-Base interactions energy: -411.110 where: short stacking energy: -172.694 Base-Backbone interact. energy: -0.470 local terms energy: -206.271465 where: bonds (distance) C4'-P energy: -33.393 bonds (distance) P-C4' energy: -47.504 flat angles C4'-P-C4' energy: -44.821 flat angles P-C4'-P energy: -30.531 tors. eta vs tors. theta energy: -50.022 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: 8, replica: 2 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -628.607261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.607261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.808287 (E_RNA) where: Base-Base interactions energy: -425.675 where: short stacking energy: -184.508 Base-Backbone interact. energy: -0.719 local terms energy: -203.414294 where: bonds (distance) C4'-P energy: -51.729 bonds (distance) P-C4' energy: -33.157 flat angles C4'-P-C4' energy: -43.518 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -52.505 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: 6 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -589.572744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.572744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.264591 (E_RNA) where: Base-Base interactions energy: -401.133 where: short stacking energy: -169.966 Base-Backbone interact. energy: 0.002 local terms energy: -189.134132 where: bonds (distance) C4'-P energy: -37.035 bonds (distance) P-C4' energy: -40.741 flat angles C4'-P-C4' energy: -40.920 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -47.180 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -568.842336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.842336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.799250 (E_RNA) where: Base-Base interactions energy: -386.166 where: short stacking energy: -157.182 Base-Backbone interact. energy: -0.999 local terms energy: -183.634464 where: bonds (distance) C4'-P energy: -36.677 bonds (distance) P-C4' energy: -39.313 flat angles C4'-P-C4' energy: -34.566 flat angles P-C4'-P energy: -28.902 tors. eta vs tors. theta energy: -44.177 Dist. restrs. and SS energy: 1.957 (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: 9 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -817.242712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.242712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.123943 (E_RNA) where: Base-Base interactions energy: -568.666 where: short stacking energy: -237.908 Base-Backbone interact. energy: -0.029 local terms energy: -250.428634 where: bonds (distance) C4'-P energy: -40.007 bonds (distance) P-C4' energy: -49.992 flat angles C4'-P-C4' energy: -53.035 flat angles P-C4'-P energy: -30.104 tors. eta vs tors. theta energy: -77.292 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: 2, replica: 5 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -793.407066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.407066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.389620 (E_RNA) where: Base-Base interactions energy: -550.313 where: short stacking energy: -224.480 Base-Backbone interact. energy: -0.707 local terms energy: -243.369676 where: bonds (distance) C4'-P energy: -39.414 bonds (distance) P-C4' energy: -49.641 flat angles C4'-P-C4' energy: -46.076 flat angles P-C4'-P energy: -34.149 tors. eta vs tors. theta energy: -74.088 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: 7 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -798.834291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.834291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.304518 (E_RNA) where: Base-Base interactions energy: -544.825 where: short stacking energy: -234.637 Base-Backbone interact. energy: -0.565 local terms energy: -253.914294 where: bonds (distance) C4'-P energy: -38.218 bonds (distance) P-C4' energy: -45.391 flat angles C4'-P-C4' energy: -55.064 flat angles P-C4'-P energy: -36.534 tors. eta vs tors. theta energy: -78.707 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: 1 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -671.427035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.427035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.238787 (E_RNA) where: Base-Base interactions energy: -441.780 where: short stacking energy: -183.597 Base-Backbone interact. energy: -0.907 local terms energy: -229.552385 where: bonds (distance) C4'-P energy: -45.500 bonds (distance) P-C4' energy: -54.479 flat angles C4'-P-C4' energy: -49.088 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -52.770 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: 8 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -668.926215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.926215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.578208 (E_RNA) where: Base-Base interactions energy: -453.221 where: short stacking energy: -197.451 Base-Backbone interact. energy: -0.244 local terms energy: -216.112717 where: bonds (distance) C4'-P energy: -39.541 bonds (distance) P-C4' energy: -41.505 flat angles C4'-P-C4' energy: -50.765 flat angles P-C4'-P energy: -28.612 tors. eta vs tors. theta energy: -55.689 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -650.283292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.283292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.461279 (E_RNA) where: Base-Base interactions energy: -424.540 where: short stacking energy: -188.784 Base-Backbone interact. energy: -0.224 local terms energy: -228.697096 where: bonds (distance) C4'-P energy: -42.196 bonds (distance) P-C4' energy: -43.860 flat angles C4'-P-C4' energy: -48.623 flat angles P-C4'-P energy: -32.161 tors. eta vs tors. theta energy: -61.857 Dist. restrs. and SS energy: 3.178 (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: 3 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -630.261003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.261003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.410414 (E_RNA) where: Base-Base interactions energy: -434.315 where: short stacking energy: -187.513 Base-Backbone interact. energy: -0.772 local terms energy: -196.323337 where: bonds (distance) C4'-P energy: -35.447 bonds (distance) P-C4' energy: -37.565 flat angles C4'-P-C4' energy: -45.703 flat angles P-C4'-P energy: -29.127 tors. eta vs tors. theta energy: -48.481 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -616.460699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.460699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.742402 (E_RNA) where: Base-Base interactions energy: -412.129 where: short stacking energy: -171.291 Base-Backbone interact. energy: -1.488 local terms energy: -204.125409 where: bonds (distance) C4'-P energy: -43.559 bonds (distance) P-C4' energy: -35.628 flat angles C4'-P-C4' energy: -40.770 flat angles P-C4'-P energy: -31.321 tors. eta vs tors. theta energy: -52.847 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: 9, replica: 2 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -607.717544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.717544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.509499 (E_RNA) where: Base-Base interactions energy: -402.411 where: short stacking energy: -174.707 Base-Backbone interact. energy: 1.200 local terms energy: -207.299082 where: bonds (distance) C4'-P energy: -45.040 bonds (distance) P-C4' energy: -43.236 flat angles C4'-P-C4' energy: -48.822 flat angles P-C4'-P energy: -28.779 tors. eta vs tors. theta energy: -41.421 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: 10 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -570.542389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.542389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.055014 (E_RNA) where: Base-Base interactions energy: -381.298 where: short stacking energy: -164.360 Base-Backbone interact. energy: 1.608 local terms energy: -194.364332 where: bonds (distance) C4'-P energy: -45.940 bonds (distance) P-C4' energy: -45.624 flat angles C4'-P-C4' energy: -43.600 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -38.992 Dist. restrs. and SS energy: 3.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -816.326011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.326011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.612448 (E_RNA) where: Base-Base interactions energy: -565.703 where: short stacking energy: -249.130 Base-Backbone interact. energy: -0.185 local terms energy: -251.724097 where: bonds (distance) C4'-P energy: -44.796 bonds (distance) P-C4' energy: -39.005 flat angles C4'-P-C4' energy: -56.438 flat angles P-C4'-P energy: -32.794 tors. eta vs tors. theta energy: -78.691 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: 2, replica: 9 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -812.995662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.995662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.074045 (E_RNA) where: Base-Base interactions energy: -562.198 where: short stacking energy: -225.248 Base-Backbone interact. energy: 1.942 local terms energy: -253.817672 where: bonds (distance) C4'-P energy: -48.083 bonds (distance) P-C4' energy: -42.997 flat angles C4'-P-C4' energy: -45.485 flat angles P-C4'-P energy: -38.687 tors. eta vs tors. theta energy: -78.566 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: 3, replica: 7 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -788.576121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.576121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.167631 (E_RNA) where: Base-Base interactions energy: -553.343 where: short stacking energy: -221.236 Base-Backbone interact. energy: -0.904 local terms energy: -235.920926 where: bonds (distance) C4'-P energy: -42.114 bonds (distance) P-C4' energy: -44.692 flat angles C4'-P-C4' energy: -45.865 flat angles P-C4'-P energy: -30.065 tors. eta vs tors. theta energy: -73.185 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: 1 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -661.312636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.312636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.595858 (E_RNA) where: Base-Base interactions energy: -444.029 where: short stacking energy: -182.871 Base-Backbone interact. energy: -1.782 local terms energy: -216.784174 where: bonds (distance) C4'-P energy: -39.031 bonds (distance) P-C4' energy: -39.756 flat angles C4'-P-C4' energy: -45.720 flat angles P-C4'-P energy: -32.334 tors. eta vs tors. theta energy: -59.942 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: 5, replica: 8 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -683.919687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.919687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.551448 (E_RNA) where: Base-Base interactions energy: -464.276 where: short stacking energy: -184.857 Base-Backbone interact. energy: -0.746 local terms energy: -220.529785 where: bonds (distance) C4'-P energy: -41.766 bonds (distance) P-C4' energy: -50.516 flat angles C4'-P-C4' energy: -49.426 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -55.694 Dist. restrs. and SS energy: 1.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -628.518013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.518013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.940962 (E_RNA) where: Base-Base interactions energy: -421.799 where: short stacking energy: -187.904 Base-Backbone interact. energy: -0.590 local terms energy: -207.551607 where: bonds (distance) C4'-P energy: -40.910 bonds (distance) P-C4' energy: -39.630 flat angles C4'-P-C4' energy: -44.831 flat angles P-C4'-P energy: -27.854 tors. eta vs tors. theta energy: -54.327 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: 7, replica: 3 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -632.185756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.185756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.685458 (E_RNA) where: Base-Base interactions energy: -409.977 where: short stacking energy: -171.546 Base-Backbone interact. energy: -1.191 local terms energy: -223.518132 where: bonds (distance) C4'-P energy: -44.646 bonds (distance) P-C4' energy: -42.401 flat angles C4'-P-C4' energy: -48.705 flat angles P-C4'-P energy: -35.034 tors. eta vs tors. theta energy: -52.733 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: 8, replica: 6 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -611.559222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.559222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.178623 (E_RNA) where: Base-Base interactions energy: -404.896 where: short stacking energy: -172.956 Base-Backbone interact. energy: -0.590 local terms energy: -207.692309 where: bonds (distance) C4'-P energy: -41.026 bonds (distance) P-C4' energy: -40.037 flat angles C4'-P-C4' energy: -49.650 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -56.989 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: 10 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -586.154166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.154166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.440919 (E_RNA) where: Base-Base interactions energy: -393.669 where: short stacking energy: -155.355 Base-Backbone interact. energy: -1.007 local terms energy: -192.764871 where: bonds (distance) C4'-P energy: -37.788 bonds (distance) P-C4' energy: -44.464 flat angles C4'-P-C4' energy: -41.805 flat angles P-C4'-P energy: -27.996 tors. eta vs tors. theta energy: -40.713 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: 10, replica: 2 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -571.706736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.706736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.821383 (E_RNA) where: Base-Base interactions energy: -380.205 where: short stacking energy: -182.455 Base-Backbone interact. energy: -0.837 local terms energy: -192.778777 where: bonds (distance) C4'-P energy: -43.714 bonds (distance) P-C4' energy: -36.491 flat angles C4'-P-C4' energy: -37.637 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -50.365 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: 1, replica: 5 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -812.401410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.401410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.593108 (E_RNA) where: Base-Base interactions energy: -554.538 where: short stacking energy: -219.875 Base-Backbone interact. energy: -1.539 local terms energy: -257.516220 where: bonds (distance) C4'-P energy: -50.649 bonds (distance) P-C4' energy: -51.846 flat angles C4'-P-C4' energy: -50.115 flat angles P-C4'-P energy: -36.411 tors. eta vs tors. theta energy: -68.496 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: 2, replica: 7 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -806.132283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.132283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.150530 (E_RNA) where: Base-Base interactions energy: -554.238 where: short stacking energy: -234.617 Base-Backbone interact. energy: -0.703 local terms energy: -253.209532 where: bonds (distance) C4'-P energy: -44.787 bonds (distance) P-C4' energy: -49.778 flat angles C4'-P-C4' energy: -47.626 flat angles P-C4'-P energy: -36.984 tors. eta vs tors. theta energy: -74.035 Dist. restrs. and SS energy: 2.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -788.259698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.259698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.968541 (E_RNA) where: Base-Base interactions energy: -546.370 where: short stacking energy: -227.838 Base-Backbone interact. energy: 0.012 local terms energy: -242.610421 where: bonds (distance) C4'-P energy: -42.956 bonds (distance) P-C4' energy: -46.750 flat angles C4'-P-C4' energy: -52.306 flat angles P-C4'-P energy: -27.942 tors. eta vs tors. theta energy: -72.656 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -691.014581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.014581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.076191 (E_RNA) where: Base-Base interactions energy: -470.976 where: short stacking energy: -207.563 Base-Backbone interact. energy: 0.053 local terms energy: -222.153062 where: bonds (distance) C4'-P energy: -35.108 bonds (distance) P-C4' energy: -43.570 flat angles C4'-P-C4' energy: -54.865 flat angles P-C4'-P energy: -32.505 tors. eta vs tors. theta energy: -56.105 Dist. restrs. and SS energy: 2.062 (S_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: 435 Temperature: 1.100000 Total energy: -641.763965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.763965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.217996 (E_RNA) where: Base-Base interactions energy: -437.415 where: short stacking energy: -187.745 Base-Backbone interact. energy: -1.141 local terms energy: -203.662357 where: bonds (distance) C4'-P energy: -36.411 bonds (distance) P-C4' energy: -38.161 flat angles C4'-P-C4' energy: -53.251 flat angles P-C4'-P energy: -28.092 tors. eta vs tors. theta energy: -47.747 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -641.353871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.353871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.425975 (E_RNA) where: Base-Base interactions energy: -425.546 where: short stacking energy: -179.923 Base-Backbone interact. energy: -1.956 local terms energy: -214.924013 where: bonds (distance) C4'-P energy: -33.530 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -45.180 flat angles P-C4'-P energy: -29.746 tors. eta vs tors. theta energy: -58.784 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: 4 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -623.979435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.979435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.374693 (E_RNA) where: Base-Base interactions energy: -430.953 where: short stacking energy: -184.555 Base-Backbone interact. energy: -0.960 local terms energy: -192.461924 where: bonds (distance) C4'-P energy: -36.575 bonds (distance) P-C4' energy: -46.597 flat angles C4'-P-C4' energy: -43.577 flat angles P-C4'-P energy: -13.702 tors. eta vs tors. theta energy: -52.011 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: 8, replica: 10 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -609.635612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.635612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.220954 (E_RNA) where: Base-Base interactions energy: -426.643 where: short stacking energy: -169.329 Base-Backbone interact. energy: 0.020 local terms energy: -184.598176 where: bonds (distance) C4'-P energy: -33.378 bonds (distance) P-C4' energy: -43.739 flat angles C4'-P-C4' energy: -39.914 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -42.062 Dist. restrs. and SS energy: 1.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -603.504864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.504864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.180931 (E_RNA) where: Base-Base interactions energy: -406.552 where: short stacking energy: -174.018 Base-Backbone interact. energy: 0.090 local terms energy: -197.719498 where: bonds (distance) C4'-P energy: -33.343 bonds (distance) P-C4' energy: -38.476 flat angles C4'-P-C4' energy: -46.183 flat angles P-C4'-P energy: -28.193 tors. eta vs tors. theta energy: -51.524 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: 10, replica: 2 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -586.423302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.423302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.394810 (E_RNA) where: Base-Base interactions energy: -392.405 where: short stacking energy: -169.861 Base-Backbone interact. energy: -0.385 local terms energy: -195.604459 where: bonds (distance) C4'-P energy: -38.238 bonds (distance) P-C4' energy: -42.988 flat angles C4'-P-C4' energy: -37.481 flat angles P-C4'-P energy: -34.024 tors. eta vs tors. theta energy: -42.875 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: 436 Temperature: 0.900000 Total energy: -816.166677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.166677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.117460 (E_RNA) where: Base-Base interactions energy: -560.227 where: short stacking energy: -240.060 Base-Backbone interact. energy: -0.390 local terms energy: -256.500642 where: bonds (distance) C4'-P energy: -49.268 bonds (distance) P-C4' energy: -41.376 flat angles C4'-P-C4' energy: -50.413 flat angles P-C4'-P energy: -37.700 tors. eta vs tors. theta energy: -77.744 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -798.649243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.649243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.474681 (E_RNA) where: Base-Base interactions energy: -544.827 where: short stacking energy: -232.987 Base-Backbone interact. energy: -0.338 local terms energy: -255.309358 where: bonds (distance) C4'-P energy: -44.075 bonds (distance) P-C4' energy: -45.722 flat angles C4'-P-C4' energy: -52.698 flat angles P-C4'-P energy: -41.000 tors. eta vs tors. theta energy: -71.814 Dist. restrs. and SS energy: 1.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -786.877912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.877912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.349818 (E_RNA) where: Base-Base interactions energy: -542.293 where: short stacking energy: -226.860 Base-Backbone interact. energy: 2.038 local terms energy: -247.094729 where: bonds (distance) C4'-P energy: -45.698 bonds (distance) P-C4' energy: -40.922 flat angles C4'-P-C4' energy: -55.617 flat angles P-C4'-P energy: -29.501 tors. eta vs tors. theta energy: -75.356 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: 8 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -692.905178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.905178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.461647 (E_RNA) where: Base-Base interactions energy: -477.181 where: short stacking energy: -198.392 Base-Backbone interact. energy: -0.075 local terms energy: -216.205428 where: bonds (distance) C4'-P energy: -41.663 bonds (distance) P-C4' energy: -35.059 flat angles C4'-P-C4' energy: -48.626 flat angles P-C4'-P energy: -31.644 tors. eta vs tors. theta energy: -59.213 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: 1 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -676.517406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.517406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.719383 (E_RNA) where: Base-Base interactions energy: -446.412 where: short stacking energy: -194.361 Base-Backbone interact. energy: -1.028 local terms energy: -230.279431 where: bonds (distance) C4'-P energy: -42.051 bonds (distance) P-C4' energy: -47.673 flat angles C4'-P-C4' energy: -48.570 flat angles P-C4'-P energy: -34.092 tors. eta vs tors. theta energy: -57.893 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: 6, replica: 3 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -652.768655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.768655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.197740 (E_RNA) where: Base-Base interactions energy: -439.231 where: short stacking energy: -187.426 Base-Backbone interact. energy: 2.573 local terms energy: -216.540101 where: bonds (distance) C4'-P energy: -40.708 bonds (distance) P-C4' energy: -37.968 flat angles C4'-P-C4' energy: -44.259 flat angles P-C4'-P energy: -34.086 tors. eta vs tors. theta energy: -59.519 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: 10 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -630.023755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.023755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.192582 (E_RNA) where: Base-Base interactions energy: -441.430 where: short stacking energy: -181.935 Base-Backbone interact. energy: -1.272 local terms energy: -187.490827 where: bonds (distance) C4'-P energy: -39.878 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -45.762 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -52.224 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -621.118602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.118602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.902052 (E_RNA) where: Base-Base interactions energy: -427.527 where: short stacking energy: -187.164 Base-Backbone interact. energy: -0.409 local terms energy: -193.966333 where: bonds (distance) C4'-P energy: -43.709 bonds (distance) P-C4' energy: -29.802 flat angles C4'-P-C4' energy: -46.840 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -48.617 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: 9, replica: 6 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -589.593629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.593629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.732579 (E_RNA) where: Base-Base interactions energy: -402.206 where: short stacking energy: -161.664 Base-Backbone interact. energy: -0.238 local terms energy: -188.288664 where: bonds (distance) C4'-P energy: -47.511 bonds (distance) P-C4' energy: -33.835 flat angles C4'-P-C4' energy: -36.993 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -48.549 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: 10, replica: 2 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -575.000380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.000380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.317325 (E_RNA) where: Base-Base interactions energy: -390.334 where: short stacking energy: -162.959 Base-Backbone interact. energy: 0.095 local terms energy: -187.079140 where: bonds (distance) C4'-P energy: -35.080 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -39.677 flat angles P-C4'-P energy: -29.272 tors. eta vs tors. theta energy: -52.778 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: 437 Temperature: 0.900000 Total energy: -826.668517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.668517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.312397 (E_RNA) where: Base-Base interactions energy: -568.787 where: short stacking energy: -249.947 Base-Backbone interact. energy: -0.087 local terms energy: -258.438426 where: bonds (distance) C4'-P energy: -49.437 bonds (distance) P-C4' energy: -54.832 flat angles C4'-P-C4' energy: -44.625 flat angles P-C4'-P energy: -33.030 tors. eta vs tors. theta energy: -76.515 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -791.198382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.198382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.712596 (E_RNA) where: Base-Base interactions energy: -542.423 where: short stacking energy: -229.387 Base-Backbone interact. energy: 2.149 local terms energy: -252.438568 where: bonds (distance) C4'-P energy: -48.064 bonds (distance) P-C4' energy: -49.807 flat angles C4'-P-C4' energy: -52.714 flat angles P-C4'-P energy: -34.947 tors. eta vs tors. theta energy: -66.907 Dist. restrs. and SS energy: 1.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -780.696631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.696631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.622530 (E_RNA) where: Base-Base interactions energy: -526.187 where: short stacking energy: -225.968 Base-Backbone interact. energy: 1.019 local terms energy: -257.454499 where: bonds (distance) C4'-P energy: -48.102 bonds (distance) P-C4' energy: -44.573 flat angles C4'-P-C4' energy: -54.122 flat angles P-C4'-P energy: -41.964 tors. eta vs tors. theta energy: -68.693 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: 4, replica: 8 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -675.588402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.588402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.075337 (E_RNA) where: Base-Base interactions energy: -449.306 where: short stacking energy: -200.195 Base-Backbone interact. energy: -2.150 local terms energy: -224.618852 where: bonds (distance) C4'-P energy: -36.882 bonds (distance) P-C4' energy: -35.426 flat angles C4'-P-C4' energy: -49.603 flat angles P-C4'-P energy: -42.433 tors. eta vs tors. theta energy: -60.274 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -649.473351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.473351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.912403 (E_RNA) where: Base-Base interactions energy: -434.390 where: short stacking energy: -175.827 Base-Backbone interact. energy: -0.539 local terms energy: -215.982744 where: bonds (distance) C4'-P energy: -42.286 bonds (distance) P-C4' energy: -35.209 flat angles C4'-P-C4' energy: -49.493 flat angles P-C4'-P energy: -32.727 tors. eta vs tors. theta energy: -56.267 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: 6, replica: 3 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -663.657292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.657292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.972024 (E_RNA) where: Base-Base interactions energy: -447.636 where: short stacking energy: -182.760 Base-Backbone interact. energy: 0.025 local terms energy: -217.360396 where: bonds (distance) C4'-P energy: -44.156 bonds (distance) P-C4' energy: -36.845 flat angles C4'-P-C4' energy: -49.127 flat angles P-C4'-P energy: -31.911 tors. eta vs tors. theta energy: -55.321 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: 10 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -629.487984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.487984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.127641 (E_RNA) where: Base-Base interactions energy: -411.387 where: short stacking energy: -185.261 Base-Backbone interact. energy: -0.919 local terms energy: -219.822274 where: bonds (distance) C4'-P energy: -44.557 bonds (distance) P-C4' energy: -45.720 flat angles C4'-P-C4' energy: -41.867 flat angles P-C4'-P energy: -32.489 tors. eta vs tors. theta energy: -55.189 Dist. restrs. and SS energy: 2.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -630.911372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.911372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.864547 (E_RNA) where: Base-Base interactions energy: -425.887 where: short stacking energy: -191.194 Base-Backbone interact. energy: -0.359 local terms energy: -206.618138 where: bonds (distance) C4'-P energy: -42.051 bonds (distance) P-C4' energy: -35.186 flat angles C4'-P-C4' energy: -40.984 flat angles P-C4'-P energy: -28.129 tors. eta vs tors. theta energy: -60.267 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: 9, replica: 6 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -596.965167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.965167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.544800 (E_RNA) where: Base-Base interactions energy: -407.602 where: short stacking energy: -179.956 Base-Backbone interact. energy: 0.447 local terms energy: -191.390628 where: bonds (distance) C4'-P energy: -38.634 bonds (distance) P-C4' energy: -48.876 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -25.386 tors. eta vs tors. theta energy: -45.696 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: 437 Temperature: 1.350000 Total energy: -575.419236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.419236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.403466 (E_RNA) where: Base-Base interactions energy: -385.918 where: short stacking energy: -174.299 Base-Backbone interact. energy: 0.232 local terms energy: -192.716840 where: bonds (distance) C4'-P energy: -31.461 bonds (distance) P-C4' energy: -44.128 flat angles C4'-P-C4' energy: -37.909 flat angles P-C4'-P energy: -29.594 tors. eta vs tors. theta energy: -49.625 Dist. restrs. and SS energy: 2.984 (S_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: 438 Temperature: 0.900000 Total energy: -824.429130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.429130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.117424 (E_RNA) where: Base-Base interactions energy: -570.609 where: short stacking energy: -237.306 Base-Backbone interact. energy: -0.284 local terms energy: -254.224459 where: bonds (distance) C4'-P energy: -47.772 bonds (distance) P-C4' energy: -47.991 flat angles C4'-P-C4' energy: -49.736 flat angles P-C4'-P energy: -37.691 tors. eta vs tors. theta energy: -71.035 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: 2, replica: 5 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -812.269324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.269324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.747569 (E_RNA) where: Base-Base interactions energy: -561.431 where: short stacking energy: -240.051 Base-Backbone interact. energy: -0.273 local terms energy: -252.043683 where: bonds (distance) C4'-P energy: -43.394 bonds (distance) P-C4' energy: -45.312 flat angles C4'-P-C4' energy: -48.956 flat angles P-C4'-P energy: -39.226 tors. eta vs tors. theta energy: -75.155 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: 3, replica: 9 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -773.829925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.829925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.263101 (E_RNA) where: Base-Base interactions energy: -535.187 where: short stacking energy: -231.013 Base-Backbone interact. energy: -0.193 local terms energy: -238.882497 where: bonds (distance) C4'-P energy: -48.197 bonds (distance) P-C4' energy: -44.556 flat angles C4'-P-C4' energy: -49.418 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -71.984 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: 4, replica: 8 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -688.205840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.205840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.874647 (E_RNA) where: Base-Base interactions energy: -464.995 where: short stacking energy: -199.751 Base-Backbone interact. energy: -1.406 local terms energy: -222.474620 where: bonds (distance) C4'-P energy: -43.683 bonds (distance) P-C4' energy: -41.356 flat angles C4'-P-C4' energy: -45.539 flat angles P-C4'-P energy: -29.713 tors. eta vs tors. theta energy: -62.183 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: 5, replica: 3 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -676.179852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.179852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.016407 (E_RNA) where: Base-Base interactions energy: -455.891 where: short stacking energy: -186.897 Base-Backbone interact. energy: 0.847 local terms energy: -221.972639 where: bonds (distance) C4'-P energy: -45.894 bonds (distance) P-C4' energy: -46.733 flat angles C4'-P-C4' energy: -51.522 flat angles P-C4'-P energy: -29.673 tors. eta vs tors. theta energy: -48.150 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: 6, replica: 1 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -655.801331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.801331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.791167 (E_RNA) where: Base-Base interactions energy: -437.012 where: short stacking energy: -190.199 Base-Backbone interact. energy: -0.260 local terms energy: -219.518929 where: bonds (distance) C4'-P energy: -37.515 bonds (distance) P-C4' energy: -40.793 flat angles C4'-P-C4' energy: -51.800 flat angles P-C4'-P energy: -29.578 tors. eta vs tors. theta energy: -59.832 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: 7, replica: 4 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -632.394490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.394490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.564831 (E_RNA) where: Base-Base interactions energy: -409.372 where: short stacking energy: -178.024 Base-Backbone interact. energy: -0.082 local terms energy: -224.110757 where: bonds (distance) C4'-P energy: -43.707 bonds (distance) P-C4' energy: -44.134 flat angles C4'-P-C4' energy: -42.673 flat angles P-C4'-P energy: -37.529 tors. eta vs tors. theta energy: -56.068 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: 8, replica: 10 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -601.324370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.324370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.812828 (E_RNA) where: Base-Base interactions energy: -400.966 where: short stacking energy: -169.364 Base-Backbone interact. energy: -1.283 local terms energy: -200.563588 where: bonds (distance) C4'-P energy: -35.920 bonds (distance) P-C4' energy: -43.290 flat angles C4'-P-C4' energy: -46.404 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -50.331 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: 6 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -587.652884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.652884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.699300 (E_RNA) where: Base-Base interactions energy: -392.842 where: short stacking energy: -180.215 Base-Backbone interact. energy: -0.871 local terms energy: -195.986521 where: bonds (distance) C4'-P energy: -43.479 bonds (distance) P-C4' energy: -25.894 flat angles C4'-P-C4' energy: -42.887 flat angles P-C4'-P energy: -27.404 tors. eta vs tors. theta energy: -56.323 Dist. restrs. and SS energy: 2.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -590.952772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.952772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.590307 (E_RNA) where: Base-Base interactions energy: -383.941 where: short stacking energy: -159.797 Base-Backbone interact. energy: -0.843 local terms energy: -207.806077 where: bonds (distance) C4'-P energy: -40.529 bonds (distance) P-C4' energy: -41.633 flat angles C4'-P-C4' energy: -44.156 flat angles P-C4'-P energy: -26.957 tors. eta vs tors. theta energy: -54.531 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: 1, replica: 7 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -842.527888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.527888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.116107 (E_RNA) where: Base-Base interactions energy: -574.199 where: short stacking energy: -247.189 Base-Backbone interact. energy: -1.254 local terms energy: -267.662420 where: bonds (distance) C4'-P energy: -41.447 bonds (distance) P-C4' energy: -49.078 flat angles C4'-P-C4' energy: -56.746 flat angles P-C4'-P energy: -41.343 tors. eta vs tors. theta energy: -79.049 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -806.035440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.035440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.478110 (E_RNA) where: Base-Base interactions energy: -556.577 where: short stacking energy: -256.012 Base-Backbone interact. energy: -1.175 local terms energy: -248.725285 where: bonds (distance) C4'-P energy: -43.946 bonds (distance) P-C4' energy: -45.967 flat angles C4'-P-C4' energy: -48.433 flat angles P-C4'-P energy: -34.178 tors. eta vs tors. theta energy: -76.200 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -775.112460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.112460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.150986 (E_RNA) where: Base-Base interactions energy: -536.166 where: short stacking energy: -215.201 Base-Backbone interact. energy: -1.499 local terms energy: -238.485842 where: bonds (distance) C4'-P energy: -43.080 bonds (distance) P-C4' energy: -41.457 flat angles C4'-P-C4' energy: -50.233 flat angles P-C4'-P energy: -35.712 tors. eta vs tors. theta energy: -68.003 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -682.133839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.133839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.050230 (E_RNA) where: Base-Base interactions energy: -461.728 where: short stacking energy: -202.417 Base-Backbone interact. energy: -0.309 local terms energy: -221.013644 where: bonds (distance) C4'-P energy: -40.560 bonds (distance) P-C4' energy: -40.858 flat angles C4'-P-C4' energy: -45.127 flat angles P-C4'-P energy: -30.577 tors. eta vs tors. theta energy: -63.892 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: 5, replica: 3 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -649.495304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.495304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.414714 (E_RNA) where: Base-Base interactions energy: -430.772 where: short stacking energy: -177.179 Base-Backbone interact. energy: 0.025 local terms energy: -219.667482 where: bonds (distance) C4'-P energy: -41.636 bonds (distance) P-C4' energy: -43.879 flat angles C4'-P-C4' energy: -48.945 flat angles P-C4'-P energy: -28.421 tors. eta vs tors. theta energy: -56.787 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: 6, replica: 1 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -666.058588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.058588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.625521 (E_RNA) where: Base-Base interactions energy: -449.666 where: short stacking energy: -175.500 Base-Backbone interact. energy: -1.681 local terms energy: -216.278807 where: bonds (distance) C4'-P energy: -47.258 bonds (distance) P-C4' energy: -43.606 flat angles C4'-P-C4' energy: -44.437 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -56.266 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: 4 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -610.443042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.443042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.875893 (E_RNA) where: Base-Base interactions energy: -408.530 where: short stacking energy: -160.040 Base-Backbone interact. energy: -0.310 local terms energy: -203.036445 where: bonds (distance) C4'-P energy: -39.454 bonds (distance) P-C4' energy: -48.763 flat angles C4'-P-C4' energy: -44.014 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -45.530 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: 8, replica: 10 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -607.876820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.876820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.798315 (E_RNA) where: Base-Base interactions energy: -408.103 where: short stacking energy: -175.243 Base-Backbone interact. energy: -0.667 local terms energy: -200.028929 where: bonds (distance) C4'-P energy: -42.267 bonds (distance) P-C4' energy: -33.761 flat angles C4'-P-C4' energy: -46.716 flat angles P-C4'-P energy: -29.428 tors. eta vs tors. theta energy: -47.857 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -601.288835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.288835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.467500 (E_RNA) where: Base-Base interactions energy: -385.382 where: short stacking energy: -171.131 Base-Backbone interact. energy: -0.329 local terms energy: -218.755939 where: bonds (distance) C4'-P energy: -44.387 bonds (distance) P-C4' energy: -42.923 flat angles C4'-P-C4' energy: -46.022 flat angles P-C4'-P energy: -32.359 tors. eta vs tors. theta energy: -53.064 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: 2 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -592.794166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.794166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.489081 (E_RNA) where: Base-Base interactions energy: -382.450 where: short stacking energy: -159.016 Base-Backbone interact. energy: -0.717 local terms energy: -212.321869 where: bonds (distance) C4'-P energy: -44.406 bonds (distance) P-C4' energy: -50.522 flat angles C4'-P-C4' energy: -43.664 flat angles P-C4'-P energy: -29.187 tors. eta vs tors. theta energy: -44.544 Dist. restrs. and SS energy: 2.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -826.566616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.566616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.174324 (E_RNA) where: Base-Base interactions energy: -564.272 where: short stacking energy: -238.469 Base-Backbone interact. energy: -3.299 local terms energy: -260.602734 where: bonds (distance) C4'-P energy: -48.701 bonds (distance) P-C4' energy: -50.399 flat angles C4'-P-C4' energy: -49.188 flat angles P-C4'-P energy: -33.024 tors. eta vs tors. theta energy: -79.291 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: 2, replica: 7 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -811.790193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.790193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.082102 (E_RNA) where: Base-Base interactions energy: -555.478 where: short stacking energy: -225.116 Base-Backbone interact. energy: -0.320 local terms energy: -257.283828 where: bonds (distance) C4'-P energy: -43.572 bonds (distance) P-C4' energy: -48.341 flat angles C4'-P-C4' energy: -53.710 flat angles P-C4'-P energy: -34.106 tors. eta vs tors. theta energy: -77.556 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: 9 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -784.994325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.994325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.036437 (E_RNA) where: Base-Base interactions energy: -546.592 where: short stacking energy: -217.974 Base-Backbone interact. energy: -1.137 local terms energy: -239.307444 where: bonds (distance) C4'-P energy: -39.247 bonds (distance) P-C4' energy: -52.106 flat angles C4'-P-C4' energy: -50.856 flat angles P-C4'-P energy: -30.899 tors. eta vs tors. theta energy: -66.199 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: 8 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -713.672025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.672025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.423313 (E_RNA) where: Base-Base interactions energy: -477.162 where: short stacking energy: -231.486 Base-Backbone interact. energy: -0.441 local terms energy: -236.820701 where: bonds (distance) C4'-P energy: -39.943 bonds (distance) P-C4' energy: -43.880 flat angles C4'-P-C4' energy: -46.110 flat angles P-C4'-P energy: -39.399 tors. eta vs tors. theta energy: -67.489 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: 5, replica: 1 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -667.931942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.931942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.489160 (E_RNA) where: Base-Base interactions energy: -436.116 where: short stacking energy: -190.583 Base-Backbone interact. energy: -1.917 local terms energy: -232.456319 where: bonds (distance) C4'-P energy: -49.469 bonds (distance) P-C4' energy: -43.707 flat angles C4'-P-C4' energy: -47.345 flat angles P-C4'-P energy: -31.072 tors. eta vs tors. theta energy: -60.863 Dist. restrs. and SS energy: 2.557 (S_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: 440 Temperature: 1.150000 Total energy: -641.779479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.779479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.141755 (E_RNA) where: Base-Base interactions energy: -445.456 where: short stacking energy: -186.429 Base-Backbone interact. energy: -0.670 local terms energy: -196.015336 where: bonds (distance) C4'-P energy: -36.317 bonds (distance) P-C4' energy: -42.304 flat angles C4'-P-C4' energy: -45.897 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -48.767 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -617.385235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.385235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.090771 (E_RNA) where: Base-Base interactions energy: -408.475 where: short stacking energy: -174.024 Base-Backbone interact. energy: -0.673 local terms energy: -208.942277 where: bonds (distance) C4'-P energy: -42.498 bonds (distance) P-C4' energy: -43.241 flat angles C4'-P-C4' energy: -47.930 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -50.015 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: 8, replica: 10 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -613.899876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.899876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.265309 (E_RNA) where: Base-Base interactions energy: -394.748 where: short stacking energy: -174.575 Base-Backbone interact. energy: 0.448 local terms energy: -220.966034 where: bonds (distance) C4'-P energy: -46.283 bonds (distance) P-C4' energy: -46.209 flat angles C4'-P-C4' energy: -43.640 flat angles P-C4'-P energy: -29.985 tors. eta vs tors. theta energy: -54.849 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -593.894010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.894010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.568315 (E_RNA) where: Base-Base interactions energy: -424.721 where: short stacking energy: -178.653 Base-Backbone interact. energy: -0.934 local terms energy: -168.913160 where: bonds (distance) C4'-P energy: -27.855 bonds (distance) P-C4' energy: -28.315 flat angles C4'-P-C4' energy: -50.361 flat angles P-C4'-P energy: -9.941 tors. eta vs tors. theta energy: -52.441 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: 10, replica: 6 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -591.599568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.599568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.747265 (E_RNA) where: Base-Base interactions energy: -392.350 where: short stacking energy: -170.982 Base-Backbone interact. energy: -0.209 local terms energy: -202.188369 where: bonds (distance) C4'-P energy: -39.183 bonds (distance) P-C4' energy: -35.139 flat angles C4'-P-C4' energy: -45.658 flat angles P-C4'-P energy: -28.203 tors. eta vs tors. theta energy: -54.007 Dist. restrs. and SS energy: 3.148 (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: 5 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -817.324531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.324531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.349254 (E_RNA) where: Base-Base interactions energy: -578.767 where: short stacking energy: -235.126 Base-Backbone interact. energy: -0.087 local terms energy: -240.495116 where: bonds (distance) C4'-P energy: -40.040 bonds (distance) P-C4' energy: -38.456 flat angles C4'-P-C4' energy: -49.453 flat angles P-C4'-P energy: -38.806 tors. eta vs tors. theta energy: -73.740 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: 2, replica: 7 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -806.131645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.131645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.732768 (E_RNA) where: Base-Base interactions energy: -566.886 where: short stacking energy: -232.088 Base-Backbone interact. energy: 0.685 local terms energy: -240.532695 where: bonds (distance) C4'-P energy: -44.747 bonds (distance) P-C4' energy: -39.853 flat angles C4'-P-C4' energy: -53.412 flat angles P-C4'-P energy: -26.531 tors. eta vs tors. theta energy: -75.989 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: 3, replica: 9 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -811.385000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.385000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.081735 (E_RNA) where: Base-Base interactions energy: -564.912 where: short stacking energy: -237.014 Base-Backbone interact. energy: -1.317 local terms energy: -245.852381 where: bonds (distance) C4'-P energy: -39.185 bonds (distance) P-C4' energy: -47.822 flat angles C4'-P-C4' energy: -49.466 flat angles P-C4'-P energy: -33.311 tors. eta vs tors. theta energy: -76.068 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -701.138077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.138077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.955727 (E_RNA) where: Base-Base interactions energy: -459.903 where: short stacking energy: -203.463 Base-Backbone interact. energy: -0.987 local terms energy: -242.065862 where: bonds (distance) C4'-P energy: -45.955 bonds (distance) P-C4' energy: -48.138 flat angles C4'-P-C4' energy: -44.805 flat angles P-C4'-P energy: -38.159 tors. eta vs tors. theta energy: -65.008 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: 5, replica: 1 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -663.460030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.460030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.027579 (E_RNA) where: Base-Base interactions energy: -435.231 where: short stacking energy: -176.119 Base-Backbone interact. energy: 0.551 local terms energy: -231.348329 where: bonds (distance) C4'-P energy: -45.148 bonds (distance) P-C4' energy: -47.524 flat angles C4'-P-C4' energy: -49.531 flat angles P-C4'-P energy: -35.306 tors. eta vs tors. theta energy: -53.839 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: 6, replica: 4 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -621.305919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.305919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.411696 (E_RNA) where: Base-Base interactions energy: -415.160 where: short stacking energy: -179.310 Base-Backbone interact. energy: -1.117 local terms energy: -206.134054 where: bonds (distance) C4'-P energy: -46.836 bonds (distance) P-C4' energy: -42.699 flat angles C4'-P-C4' energy: -41.372 flat angles P-C4'-P energy: -25.544 tors. eta vs tors. theta energy: -49.682 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: 7, replica: 3 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -636.370200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.370200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.838873 (E_RNA) where: Base-Base interactions energy: -443.678 where: short stacking energy: -192.902 Base-Backbone interact. energy: -0.170 local terms energy: -193.990586 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -42.769 flat angles C4'-P-C4' energy: -46.535 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -56.852 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: 10 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -623.126530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.126530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.150422 (E_RNA) where: Base-Base interactions energy: -419.088 where: short stacking energy: -174.869 Base-Backbone interact. energy: 1.111 local terms energy: -207.173673 where: bonds (distance) C4'-P energy: -43.939 bonds (distance) P-C4' energy: -40.685 flat angles C4'-P-C4' energy: -37.104 flat angles P-C4'-P energy: -31.505 tors. eta vs tors. theta energy: -53.940 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: 9, replica: 2 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -611.155509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.155509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.892297 (E_RNA) where: Base-Base interactions energy: -411.752 where: short stacking energy: -189.091 Base-Backbone interact. energy: -0.412 local terms energy: -199.728320 where: bonds (distance) C4'-P energy: -39.292 bonds (distance) P-C4' energy: -40.390 flat angles C4'-P-C4' energy: -40.088 flat angles P-C4'-P energy: -29.351 tors. eta vs tors. theta energy: -50.608 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: 10, replica: 6 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -594.560435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.560435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.120430 (E_RNA) where: Base-Base interactions energy: -402.382 where: short stacking energy: -171.192 Base-Backbone interact. energy: 0.090 local terms energy: -193.828844 where: bonds (distance) C4'-P energy: -40.375 bonds (distance) P-C4' energy: -31.473 flat angles C4'-P-C4' energy: -40.884 flat angles P-C4'-P energy: -33.259 tors. eta vs tors. theta energy: -47.837 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: 1, replica: 5 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -820.821611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.821611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.625917 (E_RNA) where: Base-Base interactions energy: -555.456 where: short stacking energy: -234.365 Base-Backbone interact. energy: -0.194 local terms energy: -265.976285 where: bonds (distance) C4'-P energy: -46.049 bonds (distance) P-C4' energy: -54.521 flat angles C4'-P-C4' energy: -50.423 flat angles P-C4'-P energy: -38.287 tors. eta vs tors. theta energy: -76.695 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: 442 Temperature: 0.950000 Total energy: -810.347341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.347341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.563563 (E_RNA) where: Base-Base interactions energy: -557.817 where: short stacking energy: -235.646 Base-Backbone interact. energy: 1.090 local terms energy: -255.837122 where: bonds (distance) C4'-P energy: -42.414 bonds (distance) P-C4' energy: -46.696 flat angles C4'-P-C4' energy: -56.953 flat angles P-C4'-P energy: -32.989 tors. eta vs tors. theta energy: -76.784 Dist. restrs. and SS energy: 2.216 (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: 9 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -800.779979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.779979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.665000 (E_RNA) where: Base-Base interactions energy: -552.100 where: short stacking energy: -223.981 Base-Backbone interact. energy: 1.730 local terms energy: -252.295156 where: bonds (distance) C4'-P energy: -45.681 bonds (distance) P-C4' energy: -46.677 flat angles C4'-P-C4' energy: -54.161 flat angles P-C4'-P energy: -33.130 tors. eta vs tors. theta energy: -72.646 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: 4, replica: 8 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -702.988735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.988735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.931959 (E_RNA) where: Base-Base interactions energy: -464.507 where: short stacking energy: -193.242 Base-Backbone interact. energy: 0.519 local terms energy: -240.943484 where: bonds (distance) C4'-P energy: -39.707 bonds (distance) P-C4' energy: -48.615 flat angles C4'-P-C4' energy: -53.061 flat angles P-C4'-P energy: -40.593 tors. eta vs tors. theta energy: -58.968 Dist. restrs. and SS energy: 1.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -657.567546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.567546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.050676 (E_RNA) where: Base-Base interactions energy: -441.434 where: short stacking energy: -202.275 Base-Backbone interact. energy: -0.800 local terms energy: -217.816398 where: bonds (distance) C4'-P energy: -40.774 bonds (distance) P-C4' energy: -46.556 flat angles C4'-P-C4' energy: -35.601 flat angles P-C4'-P energy: -35.560 tors. eta vs tors. theta energy: -59.326 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: 6, replica: 1 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -652.420817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.420817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.113735 (E_RNA) where: Base-Base interactions energy: -435.131 where: short stacking energy: -182.861 Base-Backbone interact. energy: -1.407 local terms energy: -216.575925 where: bonds (distance) C4'-P energy: -47.636 bonds (distance) P-C4' energy: -42.079 flat angles C4'-P-C4' energy: -46.002 flat angles P-C4'-P energy: -29.888 tors. eta vs tors. theta energy: -50.970 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: 7, replica: 3 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -647.418784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.418784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.702023 (E_RNA) where: Base-Base interactions energy: -445.673 where: short stacking energy: -193.530 Base-Backbone interact. energy: -0.384 local terms energy: -202.645040 where: bonds (distance) C4'-P energy: -36.343 bonds (distance) P-C4' energy: -34.472 flat angles C4'-P-C4' energy: -48.739 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -60.109 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: 8, replica: 10 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -600.499239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.499239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.851858 (E_RNA) where: Base-Base interactions energy: -408.883 where: short stacking energy: -164.811 Base-Backbone interact. energy: 0.186 local terms energy: -194.154940 where: bonds (distance) C4'-P energy: -42.295 bonds (distance) P-C4' energy: -35.322 flat angles C4'-P-C4' energy: -49.018 flat angles P-C4'-P energy: -26.472 tors. eta vs tors. theta energy: -41.047 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: 9, replica: 2 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -600.770920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.770920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.515777 (E_RNA) where: Base-Base interactions energy: -394.614 where: short stacking energy: -174.303 Base-Backbone interact. energy: -0.422 local terms energy: -206.480153 where: bonds (distance) C4'-P energy: -44.168 bonds (distance) P-C4' energy: -34.294 flat angles C4'-P-C4' energy: -44.923 flat angles P-C4'-P energy: -26.354 tors. eta vs tors. theta energy: -56.740 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: 6 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -570.202634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.202634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.519071 (E_RNA) where: Base-Base interactions energy: -399.351 where: short stacking energy: -171.644 Base-Backbone interact. energy: 0.095 local terms energy: -173.262787 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -40.897 flat angles C4'-P-C4' energy: -43.517 flat angles P-C4'-P energy: -16.006 tors. eta vs tors. theta energy: -50.651 Dist. restrs. and SS energy: 2.316 (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: 5 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -826.590336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.590336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.667798 (E_RNA) where: Base-Base interactions energy: -569.361 where: short stacking energy: -247.898 Base-Backbone interact. energy: -0.077 local terms energy: -258.230127 where: bonds (distance) C4'-P energy: -47.614 bonds (distance) P-C4' energy: -53.318 flat angles C4'-P-C4' energy: -47.419 flat angles P-C4'-P energy: -33.425 tors. eta vs tors. theta energy: -76.455 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: 2, replica: 7 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -834.136110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.136110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.994787 (E_RNA) where: Base-Base interactions energy: -572.389 where: short stacking energy: -235.861 Base-Backbone interact. energy: -0.423 local terms energy: -262.182868 where: bonds (distance) C4'-P energy: -46.061 bonds (distance) P-C4' energy: -43.384 flat angles C4'-P-C4' energy: -54.168 flat angles P-C4'-P energy: -37.861 tors. eta vs tors. theta energy: -80.709 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: 9 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -794.703592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.703592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.212692 (E_RNA) where: Base-Base interactions energy: -537.741 where: short stacking energy: -214.540 Base-Backbone interact. energy: -0.948 local terms energy: -257.523787 where: bonds (distance) C4'-P energy: -45.377 bonds (distance) P-C4' energy: -53.277 flat angles C4'-P-C4' energy: -53.363 flat angles P-C4'-P energy: -34.797 tors. eta vs tors. theta energy: -70.710 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: 4, replica: 8 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -683.014665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.014665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.354547 (E_RNA) where: Base-Base interactions energy: -462.288 where: short stacking energy: -187.984 Base-Backbone interact. energy: -1.239 local terms energy: -221.827173 where: bonds (distance) C4'-P energy: -44.089 bonds (distance) P-C4' energy: -42.658 flat angles C4'-P-C4' energy: -51.071 flat angles P-C4'-P energy: -27.216 tors. eta vs tors. theta energy: -56.793 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: 5, replica: 4 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -642.168814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.168814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.254374 (E_RNA) where: Base-Base interactions energy: -421.028 where: short stacking energy: -193.739 Base-Backbone interact. energy: -0.468 local terms energy: -221.757799 where: bonds (distance) C4'-P energy: -44.591 bonds (distance) P-C4' energy: -36.920 flat angles C4'-P-C4' energy: -52.759 flat angles P-C4'-P energy: -30.147 tors. eta vs tors. theta energy: -57.340 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: 6, replica: 3 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -636.571997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.571997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.339939 (E_RNA) where: Base-Base interactions energy: -433.520 where: short stacking energy: -189.295 Base-Backbone interact. energy: 1.683 local terms energy: -205.502983 where: bonds (distance) C4'-P energy: -37.010 bonds (distance) P-C4' energy: -43.683 flat angles C4'-P-C4' energy: -46.714 flat angles P-C4'-P energy: -28.814 tors. eta vs tors. theta energy: -49.282 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: 7, replica: 1 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -627.215405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.215405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.475072 (E_RNA) where: Base-Base interactions energy: -418.708 where: short stacking energy: -191.089 Base-Backbone interact. energy: -0.426 local terms energy: -210.340737 where: bonds (distance) C4'-P energy: -35.256 bonds (distance) P-C4' energy: -39.300 flat angles C4'-P-C4' energy: -49.281 flat angles P-C4'-P energy: -30.723 tors. eta vs tors. theta energy: -55.782 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: 8, replica: 2 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -609.698122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.698122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.427989 (E_RNA) where: Base-Base interactions energy: -396.356 where: short stacking energy: -176.317 Base-Backbone interact. energy: -1.157 local terms energy: -212.915804 where: bonds (distance) C4'-P energy: -31.129 bonds (distance) P-C4' energy: -48.932 flat angles C4'-P-C4' energy: -49.453 flat angles P-C4'-P energy: -29.368 tors. eta vs tors. theta energy: -54.034 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -602.508022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.508022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.404241 (E_RNA) where: Base-Base interactions energy: -407.170 where: short stacking energy: -169.194 Base-Backbone interact. energy: -0.391 local terms energy: -196.843402 where: bonds (distance) C4'-P energy: -43.215 bonds (distance) P-C4' energy: -38.604 flat angles C4'-P-C4' energy: -43.253 flat angles P-C4'-P energy: -29.595 tors. eta vs tors. theta energy: -42.177 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: 10, replica: 6 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -575.211866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.211866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.978238 (E_RNA) where: Base-Base interactions energy: -381.561 where: short stacking energy: -168.426 Base-Backbone interact. energy: -0.613 local terms energy: -193.804310 where: bonds (distance) C4'-P energy: -43.391 bonds (distance) P-C4' energy: -34.443 flat angles C4'-P-C4' energy: -42.324 flat angles P-C4'-P energy: -26.777 tors. eta vs tors. theta energy: -46.869 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: 1, replica: 7 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -844.096646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.096646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.852035 (E_RNA) where: Base-Base interactions energy: -574.851 where: short stacking energy: -251.011 Base-Backbone interact. energy: -0.021 local terms energy: -269.980124 where: bonds (distance) C4'-P energy: -50.683 bonds (distance) P-C4' energy: -51.392 flat angles C4'-P-C4' energy: -52.352 flat angles P-C4'-P energy: -33.623 tors. eta vs tors. theta energy: -81.931 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: 2, replica: 5 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -800.747964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.747964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.614397 (E_RNA) where: Base-Base interactions energy: -551.933 where: short stacking energy: -244.590 Base-Backbone interact. energy: -0.019 local terms energy: -250.662865 where: bonds (distance) C4'-P energy: -40.591 bonds (distance) P-C4' energy: -44.726 flat angles C4'-P-C4' energy: -49.521 flat angles P-C4'-P energy: -37.865 tors. eta vs tors. theta energy: -77.961 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: 3, replica: 9 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -784.069482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.069482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.340364 (E_RNA) where: Base-Base interactions energy: -534.764 where: short stacking energy: -221.676 Base-Backbone interact. energy: -0.396 local terms energy: -249.180750 where: bonds (distance) C4'-P energy: -51.309 bonds (distance) P-C4' energy: -45.057 flat angles C4'-P-C4' energy: -43.794 flat angles P-C4'-P energy: -37.695 tors. eta vs tors. theta energy: -71.325 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: 4, replica: 8 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -682.569620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.569620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.976079 (E_RNA) where: Base-Base interactions energy: -456.592 where: short stacking energy: -212.507 Base-Backbone interact. energy: -0.084 local terms energy: -227.299842 where: bonds (distance) C4'-P energy: -40.809 bonds (distance) P-C4' energy: -49.317 flat angles C4'-P-C4' energy: -51.433 flat angles P-C4'-P energy: -28.196 tors. eta vs tors. theta energy: -57.545 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -659.895550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.895550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.195000 (E_RNA) where: Base-Base interactions energy: -435.462 where: short stacking energy: -199.381 Base-Backbone interact. energy: -0.259 local terms energy: -226.474177 where: bonds (distance) C4'-P energy: -45.811 bonds (distance) P-C4' energy: -45.805 flat angles C4'-P-C4' energy: -38.651 flat angles P-C4'-P energy: -36.092 tors. eta vs tors. theta energy: -60.116 Dist. restrs. and SS energy: 2.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -621.534636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.534636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.145307 (E_RNA) where: Base-Base interactions energy: -407.487 where: short stacking energy: -167.190 Base-Backbone interact. energy: -0.692 local terms energy: -214.965989 where: bonds (distance) C4'-P energy: -50.338 bonds (distance) P-C4' energy: -46.145 flat angles C4'-P-C4' energy: -34.952 flat angles P-C4'-P energy: -30.593 tors. eta vs tors. theta energy: -52.938 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: 7, replica: 2 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -615.861885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.861885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.918823 (E_RNA) where: Base-Base interactions energy: -435.778 where: short stacking energy: -177.273 Base-Backbone interact. energy: 1.489 local terms energy: -182.630254 where: bonds (distance) C4'-P energy: -30.939 bonds (distance) P-C4' energy: -42.576 flat angles C4'-P-C4' energy: -49.362 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -40.072 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: 8, replica: 1 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -644.770761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.770761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.803709 (E_RNA) where: Base-Base interactions energy: -434.882 where: short stacking energy: -162.125 Base-Backbone interact. energy: 0.323 local terms energy: -213.244115 where: bonds (distance) C4'-P energy: -46.718 bonds (distance) P-C4' energy: -45.812 flat angles C4'-P-C4' energy: -41.641 flat angles P-C4'-P energy: -26.212 tors. eta vs tors. theta energy: -52.861 Dist. restrs. and SS energy: 3.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -594.578713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.578713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.699716 (E_RNA) where: Base-Base interactions energy: -413.683 where: short stacking energy: -170.242 Base-Backbone interact. energy: 0.019 local terms energy: -183.036275 where: bonds (distance) C4'-P energy: -36.397 bonds (distance) P-C4' energy: -39.311 flat angles C4'-P-C4' energy: -37.414 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -45.975 Dist. restrs. and SS energy: 2.121 (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: 10 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -575.259410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.259410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.583879 (E_RNA) where: Base-Base interactions energy: -377.201 where: short stacking energy: -147.153 Base-Backbone interact. energy: -1.117 local terms energy: -198.265768 where: bonds (distance) C4'-P energy: -36.523 bonds (distance) P-C4' energy: -44.117 flat angles C4'-P-C4' energy: -40.445 flat angles P-C4'-P energy: -36.572 tors. eta vs tors. theta energy: -40.608 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: 1, replica: 7 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -845.204010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.204010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.555864 (E_RNA) where: Base-Base interactions energy: -588.334 where: short stacking energy: -247.131 Base-Backbone interact. energy: 0.289 local terms energy: -258.510716 where: bonds (distance) C4'-P energy: -44.916 bonds (distance) P-C4' energy: -46.010 flat angles C4'-P-C4' energy: -55.995 flat angles P-C4'-P energy: -36.408 tors. eta vs tors. theta energy: -75.182 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: 2, replica: 9 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -807.989652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.989652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.058026 (E_RNA) where: Base-Base interactions energy: -549.758 where: short stacking energy: -234.216 Base-Backbone interact. energy: -0.834 local terms energy: -258.466130 where: bonds (distance) C4'-P energy: -50.011 bonds (distance) P-C4' energy: -43.232 flat angles C4'-P-C4' energy: -53.525 flat angles P-C4'-P energy: -34.783 tors. eta vs tors. theta energy: -76.914 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: 5 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -790.988570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.988570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.526995 (E_RNA) where: Base-Base interactions energy: -539.237 where: short stacking energy: -232.287 Base-Backbone interact. energy: -1.657 local terms energy: -250.633230 where: bonds (distance) C4'-P energy: -40.959 bonds (distance) P-C4' energy: -41.797 flat angles C4'-P-C4' energy: -55.432 flat angles P-C4'-P energy: -39.818 tors. eta vs tors. theta energy: -72.627 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: 4, replica: 3 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -694.087815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.087815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.614029 (E_RNA) where: Base-Base interactions energy: -466.679 where: short stacking energy: -207.457 Base-Backbone interact. energy: -0.150 local terms energy: -228.785511 where: bonds (distance) C4'-P energy: -40.014 bonds (distance) P-C4' energy: -39.635 flat angles C4'-P-C4' energy: -48.791 flat angles P-C4'-P energy: -34.029 tors. eta vs tors. theta energy: -66.317 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: 5, replica: 8 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -652.137370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.137370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.585379 (E_RNA) where: Base-Base interactions energy: -427.392 where: short stacking energy: -199.352 Base-Backbone interact. energy: -0.658 local terms energy: -225.535403 where: bonds (distance) C4'-P energy: -43.392 bonds (distance) P-C4' energy: -50.812 flat angles C4'-P-C4' energy: -45.732 flat angles P-C4'-P energy: -33.470 tors. eta vs tors. theta energy: -52.129 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: 2 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -651.219183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.219183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.993857 (E_RNA) where: Base-Base interactions energy: -435.399 where: short stacking energy: -196.821 Base-Backbone interact. energy: -0.143 local terms energy: -217.452142 where: bonds (distance) C4'-P energy: -47.735 bonds (distance) P-C4' energy: -48.878 flat angles C4'-P-C4' energy: -38.412 flat angles P-C4'-P energy: -30.772 tors. eta vs tors. theta energy: -51.655 Dist. restrs. and SS energy: 1.775 (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: 4 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -634.818638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.818638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.959473 (E_RNA) where: Base-Base interactions energy: -417.076 where: short stacking energy: -197.004 Base-Backbone interact. energy: -0.779 local terms energy: -218.104648 where: bonds (distance) C4'-P energy: -40.978 bonds (distance) P-C4' energy: -43.403 flat angles C4'-P-C4' energy: -43.678 flat angles P-C4'-P energy: -31.297 tors. eta vs tors. theta energy: -58.750 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: 8, replica: 1 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -618.747305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.747305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.144174 (E_RNA) where: Base-Base interactions energy: -404.052 where: short stacking energy: -178.696 Base-Backbone interact. energy: -1.382 local terms energy: -217.710015 where: bonds (distance) C4'-P energy: -39.099 bonds (distance) P-C4' energy: -42.658 flat angles C4'-P-C4' energy: -56.767 flat angles P-C4'-P energy: -26.575 tors. eta vs tors. theta energy: -52.611 Dist. restrs. and SS energy: 4.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -611.538689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.538689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.798315 (E_RNA) where: Base-Base interactions energy: -413.745 where: short stacking energy: -181.093 Base-Backbone interact. energy: -0.193 local terms energy: -199.859989 where: bonds (distance) C4'-P energy: -46.029 bonds (distance) P-C4' energy: -39.826 flat angles C4'-P-C4' energy: -41.222 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -51.747 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: 10, replica: 10 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -574.804122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.804122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.571105 (E_RNA) where: Base-Base interactions energy: -395.426 where: short stacking energy: -164.897 Base-Backbone interact. energy: 0.129 local terms energy: -180.274228 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -37.093 flat angles C4'-P-C4' energy: -36.069 flat angles P-C4'-P energy: -29.487 tors. eta vs tors. theta energy: -50.641 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: 1, replica: 7 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -842.411102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.411102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.474555 (E_RNA) where: Base-Base interactions energy: -581.674 where: short stacking energy: -250.795 Base-Backbone interact. energy: -0.736 local terms energy: -263.065241 where: bonds (distance) C4'-P energy: -52.778 bonds (distance) P-C4' energy: -49.186 flat angles C4'-P-C4' energy: -44.150 flat angles P-C4'-P energy: -32.931 tors. eta vs tors. theta energy: -84.020 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: 2, replica: 9 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -782.826636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.826636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.245576 (E_RNA) where: Base-Base interactions energy: -533.427 where: short stacking energy: -227.000 Base-Backbone interact. energy: -0.090 local terms energy: -251.728707 where: bonds (distance) C4'-P energy: -48.242 bonds (distance) P-C4' energy: -50.706 flat angles C4'-P-C4' energy: -56.306 flat angles P-C4'-P energy: -29.596 tors. eta vs tors. theta energy: -66.879 Dist. restrs. and SS energy: 2.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -787.343426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.343426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.503038 (E_RNA) where: Base-Base interactions energy: -542.457 where: short stacking energy: -220.320 Base-Backbone interact. energy: -0.698 local terms energy: -245.348269 where: bonds (distance) C4'-P energy: -41.214 bonds (distance) P-C4' energy: -50.796 flat angles C4'-P-C4' energy: -47.595 flat angles P-C4'-P energy: -31.690 tors. eta vs tors. theta energy: -74.053 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: 4, replica: 3 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -709.682993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.682993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.923867 (E_RNA) where: Base-Base interactions energy: -467.067 where: short stacking energy: -213.618 Base-Backbone interact. energy: -2.736 local terms energy: -242.121204 where: bonds (distance) C4'-P energy: -35.889 bonds (distance) P-C4' energy: -49.770 flat angles C4'-P-C4' energy: -48.245 flat angles P-C4'-P energy: -39.962 tors. eta vs tors. theta energy: -68.256 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: 5, replica: 8 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -639.364165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.364165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.427866 (E_RNA) where: Base-Base interactions energy: -418.888 where: short stacking energy: -186.643 Base-Backbone interact. energy: -0.087 local terms energy: -221.452993 where: bonds (distance) C4'-P energy: -43.032 bonds (distance) P-C4' energy: -47.176 flat angles C4'-P-C4' energy: -50.760 flat angles P-C4'-P energy: -26.705 tors. eta vs tors. theta energy: -53.780 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: 6, replica: 2 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -645.273594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.273594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.915789 (E_RNA) where: Base-Base interactions energy: -439.239 where: short stacking energy: -199.197 Base-Backbone interact. energy: -1.565 local terms energy: -205.111467 where: bonds (distance) C4'-P energy: -45.433 bonds (distance) P-C4' energy: -41.263 flat angles C4'-P-C4' energy: -42.671 flat angles P-C4'-P energy: -15.677 tors. eta vs tors. theta energy: -60.068 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: 7, replica: 1 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -594.802406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.802406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.122954 (E_RNA) where: Base-Base interactions energy: -418.320 where: short stacking energy: -171.800 Base-Backbone interact. energy: -0.020 local terms energy: -177.782249 where: bonds (distance) C4'-P energy: -38.824 bonds (distance) P-C4' energy: -35.034 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -46.029 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: 8, replica: 4 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -582.611908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.611908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.533029 (E_RNA) where: Base-Base interactions energy: -392.553 where: short stacking energy: -154.789 Base-Backbone interact. energy: 0.055 local terms energy: -192.035395 where: bonds (distance) C4'-P energy: -31.412 bonds (distance) P-C4' energy: -48.806 flat angles C4'-P-C4' energy: -41.383 flat angles P-C4'-P energy: -28.972 tors. eta vs tors. theta energy: -41.463 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: 10 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -561.210140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.210140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.444213 (E_RNA) where: Base-Base interactions energy: -386.863 where: short stacking energy: -158.670 Base-Backbone interact. energy: -0.593 local terms energy: -174.988313 where: bonds (distance) C4'-P energy: -32.371 bonds (distance) P-C4' energy: -39.457 flat angles C4'-P-C4' energy: -46.372 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: -39.912 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: 6 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -596.813130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.813130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.503169 (E_RNA) where: Base-Base interactions energy: -411.344 where: short stacking energy: -180.841 Base-Backbone interact. energy: -0.153 local terms energy: -188.006163 where: bonds (distance) C4'-P energy: -33.086 bonds (distance) P-C4' energy: -30.773 flat angles C4'-P-C4' energy: -36.800 flat angles P-C4'-P energy: -33.218 tors. eta vs tors. theta energy: -54.129 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: 1, replica: 7 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -826.400936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.400936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.651085 (E_RNA) where: Base-Base interactions energy: -558.668 where: short stacking energy: -235.471 Base-Backbone interact. energy: -1.069 local terms energy: -268.914032 where: bonds (distance) C4'-P energy: -45.361 bonds (distance) P-C4' energy: -46.708 flat angles C4'-P-C4' energy: -57.425 flat angles P-C4'-P energy: -41.251 tors. eta vs tors. theta energy: -78.169 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: 2, replica: 9 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -783.856671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.856671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.526818 (E_RNA) where: Base-Base interactions energy: -532.652 where: short stacking energy: -228.398 Base-Backbone interact. energy: -0.615 local terms energy: -252.258945 where: bonds (distance) C4'-P energy: -41.828 bonds (distance) P-C4' energy: -44.806 flat angles C4'-P-C4' energy: -53.816 flat angles P-C4'-P energy: -39.092 tors. eta vs tors. theta energy: -72.717 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: 3, replica: 5 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -781.283220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.283220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.930724 (E_RNA) where: Base-Base interactions energy: -528.183 where: short stacking energy: -223.213 Base-Backbone interact. energy: -0.139 local terms energy: -255.609263 where: bonds (distance) C4'-P energy: -47.762 bonds (distance) P-C4' energy: -53.521 flat angles C4'-P-C4' energy: -43.317 flat angles P-C4'-P energy: -33.833 tors. eta vs tors. theta energy: -77.176 Dist. restrs. and SS energy: 2.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -696.288445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.288445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.144228 (E_RNA) where: Base-Base interactions energy: -463.460 where: short stacking energy: -212.784 Base-Backbone interact. energy: 0.151 local terms energy: -233.835306 where: bonds (distance) C4'-P energy: -42.645 bonds (distance) P-C4' energy: -39.902 flat angles C4'-P-C4' energy: -51.533 flat angles P-C4'-P energy: -31.442 tors. eta vs tors. theta energy: -68.312 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: 5, replica: 8 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -642.074022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.074022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.549254 (E_RNA) where: Base-Base interactions energy: -441.488 where: short stacking energy: -191.557 Base-Backbone interact. energy: 0.689 local terms energy: -202.750734 where: bonds (distance) C4'-P energy: -43.829 bonds (distance) P-C4' energy: -28.047 flat angles C4'-P-C4' energy: -48.734 flat angles P-C4'-P energy: -29.655 tors. eta vs tors. theta energy: -52.485 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: 6, replica: 2 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -639.975033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.975033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.481643 (E_RNA) where: Base-Base interactions energy: -424.224 where: short stacking energy: -191.091 Base-Backbone interact. energy: -0.434 local terms energy: -215.823880 where: bonds (distance) C4'-P energy: -37.095 bonds (distance) P-C4' energy: -40.350 flat angles C4'-P-C4' energy: -46.321 flat angles P-C4'-P energy: -31.916 tors. eta vs tors. theta energy: -60.142 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -619.477025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.477025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.801423 (E_RNA) where: Base-Base interactions energy: -408.125 where: short stacking energy: -180.911 Base-Backbone interact. energy: 1.683 local terms energy: -214.359448 where: bonds (distance) C4'-P energy: -43.208 bonds (distance) P-C4' energy: -43.179 flat angles C4'-P-C4' energy: -42.326 flat angles P-C4'-P energy: -30.902 tors. eta vs tors. theta energy: -54.744 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: 8, replica: 10 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -565.967201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.967201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.666049 (E_RNA) where: Base-Base interactions energy: -390.953 where: short stacking energy: -157.168 Base-Backbone interact. energy: -0.595 local terms energy: -175.118396 where: bonds (distance) C4'-P energy: -29.533 bonds (distance) P-C4' energy: -35.037 flat angles C4'-P-C4' energy: -40.462 flat angles P-C4'-P energy: -27.583 tors. eta vs tors. theta energy: -42.504 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -576.380658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.380658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.121610 (E_RNA) where: Base-Base interactions energy: -391.388 where: short stacking energy: -161.247 Base-Backbone interact. energy: 0.939 local terms energy: -187.672349 where: bonds (distance) C4'-P energy: -39.616 bonds (distance) P-C4' energy: -30.696 flat angles C4'-P-C4' energy: -48.409 flat angles P-C4'-P energy: -35.412 tors. eta vs tors. theta energy: -33.539 Dist. restrs. and SS energy: 1.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -599.180142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.180142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.860100 (E_RNA) where: Base-Base interactions energy: -393.152 where: short stacking energy: -169.115 Base-Backbone interact. energy: 0.289 local terms energy: -207.996990 where: bonds (distance) C4'-P energy: -38.060 bonds (distance) P-C4' energy: -42.103 flat angles C4'-P-C4' energy: -47.739 flat angles P-C4'-P energy: -30.512 tors. eta vs tors. theta energy: -49.582 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: 1, replica: 9 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -827.366527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.366527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.834421 (E_RNA) where: Base-Base interactions energy: -554.804 where: short stacking energy: -244.138 Base-Backbone interact. energy: -0.537 local terms energy: -273.493121 where: bonds (distance) C4'-P energy: -53.141 bonds (distance) P-C4' energy: -46.551 flat angles C4'-P-C4' energy: -55.755 flat angles P-C4'-P energy: -35.643 tors. eta vs tors. theta energy: -82.403 Dist. restrs. and SS energy: 1.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -816.158156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.158156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.600796 (E_RNA) where: Base-Base interactions energy: -564.255 where: short stacking energy: -247.641 Base-Backbone interact. energy: -0.351 local terms energy: -251.994491 where: bonds (distance) C4'-P energy: -38.765 bonds (distance) P-C4' energy: -43.066 flat angles C4'-P-C4' energy: -54.861 flat angles P-C4'-P energy: -38.115 tors. eta vs tors. theta energy: -77.187 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -789.271218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.271218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.551670 (E_RNA) where: Base-Base interactions energy: -548.667 where: short stacking energy: -235.077 Base-Backbone interact. energy: -0.060 local terms energy: -241.824618 where: bonds (distance) C4'-P energy: -44.908 bonds (distance) P-C4' energy: -42.139 flat angles C4'-P-C4' energy: -53.066 flat angles P-C4'-P energy: -27.960 tors. eta vs tors. theta energy: -73.751 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: 4, replica: 3 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -696.151376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.151376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.800446 (E_RNA) where: Base-Base interactions energy: -473.532 where: short stacking energy: -212.352 Base-Backbone interact. energy: -0.431 local terms energy: -222.837515 where: bonds (distance) C4'-P energy: -36.784 bonds (distance) P-C4' energy: -44.588 flat angles C4'-P-C4' energy: -52.120 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -64.333 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -661.495473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.495473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.785196 (E_RNA) where: Base-Base interactions energy: -448.295 where: short stacking energy: -193.207 Base-Backbone interact. energy: -0.382 local terms energy: -213.109009 where: bonds (distance) C4'-P energy: -41.444 bonds (distance) P-C4' energy: -36.868 flat angles C4'-P-C4' energy: -41.080 flat angles P-C4'-P energy: -34.276 tors. eta vs tors. theta energy: -59.441 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: 6, replica: 8 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -640.942160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.942160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.909182 (E_RNA) where: Base-Base interactions energy: -410.254 where: short stacking energy: -179.818 Base-Backbone interact. energy: -1.562 local terms energy: -230.092903 where: bonds (distance) C4'-P energy: -43.397 bonds (distance) P-C4' energy: -41.252 flat angles C4'-P-C4' energy: -49.131 flat angles P-C4'-P energy: -38.300 tors. eta vs tors. theta energy: -58.013 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: 7, replica: 1 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -629.537582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.537582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.361140 (E_RNA) where: Base-Base interactions energy: -441.624 where: short stacking energy: -185.996 Base-Backbone interact. energy: -0.699 local terms energy: -188.038085 where: bonds (distance) C4'-P energy: -34.391 bonds (distance) P-C4' energy: -30.433 flat angles C4'-P-C4' energy: -55.231 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -46.497 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -606.774281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.774281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.759452 (E_RNA) where: Base-Base interactions energy: -409.476 where: short stacking energy: -173.960 Base-Backbone interact. energy: -0.350 local terms energy: -197.933678 where: bonds (distance) C4'-P energy: -43.854 bonds (distance) P-C4' energy: -41.960 flat angles C4'-P-C4' energy: -49.240 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -41.418 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -619.481420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.481420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.657438 (E_RNA) where: Base-Base interactions energy: -406.338 where: short stacking energy: -176.980 Base-Backbone interact. energy: -0.258 local terms energy: -215.062126 where: bonds (distance) C4'-P energy: -47.463 bonds (distance) P-C4' energy: -38.809 flat angles C4'-P-C4' energy: -45.845 flat angles P-C4'-P energy: -28.589 tors. eta vs tors. theta energy: -54.356 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: 448 Temperature: 1.350000 Total energy: -586.309343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.309343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.791543 (E_RNA) where: Base-Base interactions energy: -394.623 where: short stacking energy: -160.380 Base-Backbone interact. energy: -1.518 local terms energy: -190.649961 where: bonds (distance) C4'-P energy: -38.535 bonds (distance) P-C4' energy: -41.421 flat angles C4'-P-C4' energy: -38.217 flat angles P-C4'-P energy: -30.948 tors. eta vs tors. theta energy: -41.529 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -830.863200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.863200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.499201 (E_RNA) where: Base-Base interactions energy: -580.199 where: short stacking energy: -236.385 Base-Backbone interact. energy: -0.893 local terms energy: -250.408045 where: bonds (distance) C4'-P energy: -34.593 bonds (distance) P-C4' energy: -50.326 flat angles C4'-P-C4' energy: -48.160 flat angles P-C4'-P energy: -39.764 tors. eta vs tors. theta energy: -77.565 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: 7 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -831.610751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.610751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.290804 (E_RNA) where: Base-Base interactions energy: -570.956 where: short stacking energy: -238.145 Base-Backbone interact. energy: -0.045 local terms energy: -262.289131 where: bonds (distance) C4'-P energy: -45.387 bonds (distance) P-C4' energy: -46.747 flat angles C4'-P-C4' energy: -53.143 flat angles P-C4'-P energy: -37.072 tors. eta vs tors. theta energy: -79.940 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: 3, replica: 5 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -772.061674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.061674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.390041 (E_RNA) where: Base-Base interactions energy: -537.486 where: short stacking energy: -229.597 Base-Backbone interact. energy: -1.563 local terms energy: -234.340937 where: bonds (distance) C4'-P energy: -45.769 bonds (distance) P-C4' energy: -43.419 flat angles C4'-P-C4' energy: -51.053 flat angles P-C4'-P energy: -26.740 tors. eta vs tors. theta energy: -67.360 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: 449 Temperature: 1.050000 Total energy: -699.613495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.613495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.072660 (E_RNA) where: Base-Base interactions energy: -468.236 where: short stacking energy: -210.640 Base-Backbone interact. energy: -0.432 local terms energy: -233.404752 where: bonds (distance) C4'-P energy: -42.324 bonds (distance) P-C4' energy: -35.933 flat angles C4'-P-C4' energy: -58.571 flat angles P-C4'-P energy: -31.518 tors. eta vs tors. theta energy: -65.059 Dist. restrs. and SS energy: 2.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -655.645171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.645171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.462326 (E_RNA) where: Base-Base interactions energy: -436.774 where: short stacking energy: -194.212 Base-Backbone interact. energy: -0.079 local terms energy: -219.608413 where: bonds (distance) C4'-P energy: -43.824 bonds (distance) P-C4' energy: -46.178 flat angles C4'-P-C4' energy: -42.238 flat angles P-C4'-P energy: -31.135 tors. eta vs tors. theta energy: -56.234 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: 8 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -652.385202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.385202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.711894 (E_RNA) where: Base-Base interactions energy: -424.517 where: short stacking energy: -189.142 Base-Backbone interact. energy: -1.066 local terms energy: -228.128934 where: bonds (distance) C4'-P energy: -43.432 bonds (distance) P-C4' energy: -44.646 flat angles C4'-P-C4' energy: -50.515 flat angles P-C4'-P energy: -38.777 tors. eta vs tors. theta energy: -50.759 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: 1 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -618.465660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.465660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.615656 (E_RNA) where: Base-Base interactions energy: -405.585 where: short stacking energy: -177.325 Base-Backbone interact. energy: -0.652 local terms energy: -213.379323 where: bonds (distance) C4'-P energy: -36.411 bonds (distance) P-C4' energy: -46.861 flat angles C4'-P-C4' energy: -52.901 flat angles P-C4'-P energy: -30.378 tors. eta vs tors. theta energy: -46.828 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: 8, replica: 10 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -603.669663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.669663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.435741 (E_RNA) where: Base-Base interactions energy: -407.295 where: short stacking energy: -173.491 Base-Backbone interact. energy: -1.181 local terms energy: -196.959908 where: bonds (distance) C4'-P energy: -43.577 bonds (distance) P-C4' energy: -45.907 flat angles C4'-P-C4' energy: -39.221 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -44.678 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: 9, replica: 6 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -596.700628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.700628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.768212 (E_RNA) where: Base-Base interactions energy: -399.192 where: short stacking energy: -161.690 Base-Backbone interact. energy: 0.142 local terms energy: -198.717839 where: bonds (distance) C4'-P energy: -35.315 bonds (distance) P-C4' energy: -45.650 flat angles C4'-P-C4' energy: -51.976 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -47.692 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -586.492253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.492253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.785628 (E_RNA) where: Base-Base interactions energy: -396.941 where: short stacking energy: -178.623 Base-Backbone interact. energy: -0.311 local terms energy: -191.533718 where: bonds (distance) C4'-P energy: -40.613 bonds (distance) P-C4' energy: -36.824 flat angles C4'-P-C4' energy: -42.199 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -46.451 Dist. restrs. and SS energy: 2.293 (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: 9 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -847.775464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.775464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.272368 (E_RNA) where: Base-Base interactions energy: -584.837 where: short stacking energy: -255.111 Base-Backbone interact. energy: -1.191 local terms energy: -262.244326 where: bonds (distance) C4'-P energy: -44.689 bonds (distance) P-C4' energy: -40.147 flat angles C4'-P-C4' energy: -57.349 flat angles P-C4'-P energy: -40.220 tors. eta vs tors. theta energy: -79.840 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -820.576445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.576445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.983041 (E_RNA) where: Base-Base interactions energy: -570.524 where: short stacking energy: -232.087 Base-Backbone interact. energy: 0.192 local terms energy: -250.651160 where: bonds (distance) C4'-P energy: -47.314 bonds (distance) P-C4' energy: -41.093 flat angles C4'-P-C4' energy: -58.392 flat angles P-C4'-P energy: -29.628 tors. eta vs tors. theta energy: -74.225 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: 3, replica: 5 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -784.578052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.578052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.066040 (E_RNA) where: Base-Base interactions energy: -540.104 where: short stacking energy: -231.004 Base-Backbone interact. energy: -0.485 local terms energy: -244.476753 where: bonds (distance) C4'-P energy: -38.271 bonds (distance) P-C4' energy: -49.492 flat angles C4'-P-C4' energy: -52.147 flat angles P-C4'-P energy: -33.052 tors. eta vs tors. theta energy: -71.515 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -689.806274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.806274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.184103 (E_RNA) where: Base-Base interactions energy: -450.870 where: short stacking energy: -185.595 Base-Backbone interact. energy: 1.498 local terms energy: -241.811716 where: bonds (distance) C4'-P energy: -44.572 bonds (distance) P-C4' energy: -54.361 flat angles C4'-P-C4' energy: -46.324 flat angles P-C4'-P energy: -36.566 tors. eta vs tors. theta energy: -59.989 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: 2 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -666.762532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.762532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.456426 (E_RNA) where: Base-Base interactions energy: -438.807 where: short stacking energy: -203.302 Base-Backbone interact. energy: -0.330 local terms energy: -229.319318 where: bonds (distance) C4'-P energy: -48.182 bonds (distance) P-C4' energy: -43.892 flat angles C4'-P-C4' energy: -49.173 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -63.589 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: 8 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -651.044283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.044283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.713609 (E_RNA) where: Base-Base interactions energy: -440.627 where: short stacking energy: -185.312 Base-Backbone interact. energy: -0.307 local terms energy: -210.780498 where: bonds (distance) C4'-P energy: -38.761 bonds (distance) P-C4' energy: -47.822 flat angles C4'-P-C4' energy: -41.705 flat angles P-C4'-P energy: -29.806 tors. eta vs tors. theta energy: -52.686 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: 7, replica: 10 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -609.798737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.798737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.703947 (E_RNA) where: Base-Base interactions energy: -403.747 where: short stacking energy: -171.899 Base-Backbone interact. energy: -0.626 local terms energy: -207.330844 where: bonds (distance) C4'-P energy: -43.484 bonds (distance) P-C4' energy: -43.054 flat angles C4'-P-C4' energy: -43.293 flat angles P-C4'-P energy: -30.230 tors. eta vs tors. theta energy: -47.271 Dist. restrs. and SS energy: 1.905 (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: 1 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -609.054599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.054599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.951663 (E_RNA) where: Base-Base interactions energy: -405.205 where: short stacking energy: -169.969 Base-Backbone interact. energy: -0.781 local terms energy: -204.965658 where: bonds (distance) C4'-P energy: -31.720 bonds (distance) P-C4' energy: -34.189 flat angles C4'-P-C4' energy: -50.150 flat angles P-C4'-P energy: -29.161 tors. eta vs tors. theta energy: -59.746 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: 9, replica: 6 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -585.781917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.781917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.550367 (E_RNA) where: Base-Base interactions energy: -398.488 where: short stacking energy: -169.773 Base-Backbone interact. energy: -0.709 local terms energy: -187.352845 where: bonds (distance) C4'-P energy: -36.677 bonds (distance) P-C4' energy: -40.010 flat angles C4'-P-C4' energy: -46.880 flat angles P-C4'-P energy: -15.338 tors. eta vs tors. theta energy: -48.448 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: 4 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -547.549326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.549326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.718529 (E_RNA) where: Base-Base interactions energy: -378.933 where: short stacking energy: -157.297 Base-Backbone interact. energy: -0.475 local terms energy: -170.310330 where: bonds (distance) C4'-P energy: -40.178 bonds (distance) P-C4' energy: -35.973 flat angles C4'-P-C4' energy: -41.500 flat angles P-C4'-P energy: -13.463 tors. eta vs tors. theta energy: -39.195 Dist. restrs. and SS energy: 2.169 (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: 9 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -827.412025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.412025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.741032 (E_RNA) where: Base-Base interactions energy: -565.684 where: short stacking energy: -246.835 Base-Backbone interact. energy: -0.174 local terms energy: -263.882671 where: bonds (distance) C4'-P energy: -46.415 bonds (distance) P-C4' energy: -41.694 flat angles C4'-P-C4' energy: -54.420 flat angles P-C4'-P energy: -41.117 tors. eta vs tors. theta energy: -80.238 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: 2, replica: 5 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -814.621626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.621626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.530786 (E_RNA) where: Base-Base interactions energy: -561.705 where: short stacking energy: -246.718 Base-Backbone interact. energy: -1.049 local terms energy: -254.777206 where: bonds (distance) C4'-P energy: -32.020 bonds (distance) P-C4' energy: -51.243 flat angles C4'-P-C4' energy: -55.091 flat angles P-C4'-P energy: -36.577 tors. eta vs tors. theta energy: -79.847 Dist. restrs. and SS energy: 2.909 (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: 7 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -786.395267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.395267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.045431 (E_RNA) where: Base-Base interactions energy: -552.620 where: short stacking energy: -235.553 Base-Backbone interact. energy: 0.857 local terms energy: -235.282562 where: bonds (distance) C4'-P energy: -30.559 bonds (distance) P-C4' energy: -42.260 flat angles C4'-P-C4' energy: -52.257 flat angles P-C4'-P energy: -39.102 tors. eta vs tors. theta energy: -71.105 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: 4, replica: 2 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -682.482305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.482305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.155837 (E_RNA) where: Base-Base interactions energy: -437.310 where: short stacking energy: -195.849 Base-Backbone interact. energy: -0.043 local terms energy: -246.802993 where: bonds (distance) C4'-P energy: -49.313 bonds (distance) P-C4' energy: -46.037 flat angles C4'-P-C4' energy: -47.757 flat angles P-C4'-P energy: -39.548 tors. eta vs tors. theta energy: -64.148 Dist. restrs. and SS energy: 1.674 (S_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: -680.932484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.932484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.286857 (E_RNA) where: Base-Base interactions energy: -452.632 where: short stacking energy: -199.619 Base-Backbone interact. energy: -1.177 local terms energy: -228.478352 where: bonds (distance) C4'-P energy: -46.723 bonds (distance) P-C4' energy: -38.031 flat angles C4'-P-C4' energy: -50.001 flat angles P-C4'-P energy: -32.908 tors. eta vs tors. theta energy: -60.816 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: 6, replica: 10 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -639.372284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.372284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.665921 (E_RNA) where: Base-Base interactions energy: -436.656 where: short stacking energy: -204.969 Base-Backbone interact. energy: 3.367 local terms energy: -207.377048 where: bonds (distance) C4'-P energy: -35.046 bonds (distance) P-C4' energy: -39.149 flat angles C4'-P-C4' energy: -47.228 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -62.005 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: 8 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -627.514659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.514659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.445258 (E_RNA) where: Base-Base interactions energy: -418.568 where: short stacking energy: -185.842 Base-Backbone interact. energy: -0.630 local terms energy: -209.247622 where: bonds (distance) C4'-P energy: -49.347 bonds (distance) P-C4' energy: -43.275 flat angles C4'-P-C4' energy: -44.100 flat angles P-C4'-P energy: -16.179 tors. eta vs tors. theta energy: -56.346 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: 8, replica: 1 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -610.705118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.705118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.497914 (E_RNA) where: Base-Base interactions energy: -407.272 where: short stacking energy: -187.463 Base-Backbone interact. energy: -2.222 local terms energy: -203.004191 where: bonds (distance) C4'-P energy: -36.390 bonds (distance) P-C4' energy: -30.845 flat angles C4'-P-C4' energy: -49.362 flat angles P-C4'-P energy: -33.705 tors. eta vs tors. theta energy: -52.702 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: 6 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -602.805759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.805759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.355429 (E_RNA) where: Base-Base interactions energy: -398.008 where: short stacking energy: -162.735 Base-Backbone interact. energy: -0.759 local terms energy: -205.587862 where: bonds (distance) C4'-P energy: -45.545 bonds (distance) P-C4' energy: -38.224 flat angles C4'-P-C4' energy: -50.082 flat angles P-C4'-P energy: -28.574 tors. eta vs tors. theta energy: -43.163 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: 10, replica: 4 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -569.567783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.567783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.667994 (E_RNA) where: Base-Base interactions energy: -384.304 where: short stacking energy: -159.429 Base-Backbone interact. energy: 0.029 local terms energy: -188.393003 where: bonds (distance) C4'-P energy: -43.959 bonds (distance) P-C4' energy: -31.973 flat angles C4'-P-C4' energy: -44.588 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -48.637 Dist. restrs. and SS energy: 3.100 (S_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: 452 Temperature: 0.900000 Total energy: -834.806162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.806162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.133831 (E_RNA) where: Base-Base interactions energy: -578.387 where: short stacking energy: -249.441 Base-Backbone interact. energy: -1.374 local terms energy: -257.371988 where: bonds (distance) C4'-P energy: -47.355 bonds (distance) P-C4' energy: -43.144 flat angles C4'-P-C4' energy: -49.700 flat angles P-C4'-P energy: -36.528 tors. eta vs tors. theta energy: -80.644 Dist. restrs. and SS energy: 2.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -832.055732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.055732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.327342 (E_RNA) where: Base-Base interactions energy: -568.219 where: short stacking energy: -240.862 Base-Backbone interact. energy: -0.550 local terms energy: -264.558110 where: bonds (distance) C4'-P energy: -45.963 bonds (distance) P-C4' energy: -49.386 flat angles C4'-P-C4' energy: -51.478 flat angles P-C4'-P energy: -38.147 tors. eta vs tors. theta energy: -79.585 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: 7 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -816.329625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.329625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.681133 (E_RNA) where: Base-Base interactions energy: -569.965 where: short stacking energy: -241.899 Base-Backbone interact. energy: -0.874 local terms energy: -245.841731 where: bonds (distance) C4'-P energy: -45.455 bonds (distance) P-C4' energy: -40.722 flat angles C4'-P-C4' energy: -50.476 flat angles P-C4'-P energy: -32.645 tors. eta vs tors. theta energy: -76.543 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -677.397519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.397519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.832686 (E_RNA) where: Base-Base interactions energy: -460.796 where: short stacking energy: -191.754 Base-Backbone interact. energy: 0.186 local terms energy: -218.222556 where: bonds (distance) C4'-P energy: -46.040 bonds (distance) P-C4' energy: -43.702 flat angles C4'-P-C4' energy: -42.696 flat angles P-C4'-P energy: -25.875 tors. eta vs tors. theta energy: -59.910 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -671.687802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.687802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.012988 (E_RNA) where: Base-Base interactions energy: -465.520 where: short stacking energy: -206.578 Base-Backbone interact. energy: 1.099 local terms energy: -208.592229 where: bonds (distance) C4'-P energy: -31.079 bonds (distance) P-C4' energy: -39.506 flat angles C4'-P-C4' energy: -50.556 flat angles P-C4'-P energy: -26.621 tors. eta vs tors. theta energy: -60.831 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: 6, replica: 10 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -617.073172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.073172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.250499 (E_RNA) where: Base-Base interactions energy: -407.750 where: short stacking energy: -172.237 Base-Backbone interact. energy: -0.390 local terms energy: -210.110112 where: bonds (distance) C4'-P energy: -46.444 bonds (distance) P-C4' energy: -37.712 flat angles C4'-P-C4' energy: -39.459 flat angles P-C4'-P energy: -31.635 tors. eta vs tors. theta energy: -54.860 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: 7, replica: 1 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -631.657882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.657882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.096043 (E_RNA) where: Base-Base interactions energy: -428.566 where: short stacking energy: -189.186 Base-Backbone interact. energy: -1.047 local terms energy: -204.483182 where: bonds (distance) C4'-P energy: -38.232 bonds (distance) P-C4' energy: -35.153 flat angles C4'-P-C4' energy: -40.465 flat angles P-C4'-P energy: -27.609 tors. eta vs tors. theta energy: -63.025 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: 8, replica: 8 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -602.195334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.195334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.734324 (E_RNA) where: Base-Base interactions energy: -397.322 where: short stacking energy: -162.831 Base-Backbone interact. energy: -0.507 local terms energy: -204.906115 where: bonds (distance) C4'-P energy: -46.967 bonds (distance) P-C4' energy: -46.461 flat angles C4'-P-C4' energy: -37.708 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -51.288 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: 6 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -561.682613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.682613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.864955 (E_RNA) where: Base-Base interactions energy: -371.705 where: short stacking energy: -147.393 Base-Backbone interact. energy: -1.650 local terms energy: -189.509830 where: bonds (distance) C4'-P energy: -36.049 bonds (distance) P-C4' energy: -34.971 flat angles C4'-P-C4' energy: -47.303 flat angles P-C4'-P energy: -33.216 tors. eta vs tors. theta energy: -37.971 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: 10, replica: 4 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -568.061680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.061680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.687865 (E_RNA) where: Base-Base interactions energy: -383.849 where: short stacking energy: -154.124 Base-Backbone interact. energy: -1.401 local terms energy: -185.437927 where: bonds (distance) C4'-P energy: -39.952 bonds (distance) P-C4' energy: -33.599 flat angles C4'-P-C4' energy: -41.162 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -46.672 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: 1, replica: 9 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -832.021864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.021864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.609925 (E_RNA) where: Base-Base interactions energy: -573.033 where: short stacking energy: -248.157 Base-Backbone interact. energy: -0.143 local terms energy: -260.433940 where: bonds (distance) C4'-P energy: -43.495 bonds (distance) P-C4' energy: -47.502 flat angles C4'-P-C4' energy: -53.517 flat angles P-C4'-P energy: -35.469 tors. eta vs tors. theta energy: -80.451 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: 2, replica: 7 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -825.168600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.168600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.107482 (E_RNA) where: Base-Base interactions energy: -568.575 where: short stacking energy: -234.226 Base-Backbone interact. energy: -0.927 local terms energy: -257.605303 where: bonds (distance) C4'-P energy: -44.362 bonds (distance) P-C4' energy: -43.480 flat angles C4'-P-C4' energy: -50.501 flat angles P-C4'-P energy: -41.774 tors. eta vs tors. theta energy: -77.488 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: 3, replica: 5 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -795.842927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.842927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.395008 (E_RNA) where: Base-Base interactions energy: -535.926 where: short stacking energy: -234.361 Base-Backbone interact. energy: -0.190 local terms energy: -261.278900 where: bonds (distance) C4'-P energy: -43.009 bonds (distance) P-C4' energy: -53.889 flat angles C4'-P-C4' energy: -49.354 flat angles P-C4'-P energy: -35.896 tors. eta vs tors. theta energy: -79.131 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: 4, replica: 3 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -703.096409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.096409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.438730 (E_RNA) where: Base-Base interactions energy: -465.064 where: short stacking energy: -199.734 Base-Backbone interact. energy: -1.766 local terms energy: -238.608662 where: bonds (distance) C4'-P energy: -44.595 bonds (distance) P-C4' energy: -46.639 flat angles C4'-P-C4' energy: -50.690 flat angles P-C4'-P energy: -29.161 tors. eta vs tors. theta energy: -67.524 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: 5, replica: 2 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -668.960419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.960419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.963680 (E_RNA) where: Base-Base interactions energy: -438.368 where: short stacking energy: -193.462 Base-Backbone interact. energy: 0.330 local terms energy: -231.925525 where: bonds (distance) C4'-P energy: -42.715 bonds (distance) P-C4' energy: -50.334 flat angles C4'-P-C4' energy: -46.993 flat angles P-C4'-P energy: -37.755 tors. eta vs tors. theta energy: -54.128 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: 1 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -670.906859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.906859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.670234 (E_RNA) where: Base-Base interactions energy: -440.037 where: short stacking energy: -199.845 Base-Backbone interact. energy: -0.187 local terms energy: -232.446404 where: bonds (distance) C4'-P energy: -40.156 bonds (distance) P-C4' energy: -42.643 flat angles C4'-P-C4' energy: -43.256 flat angles P-C4'-P energy: -38.645 tors. eta vs tors. theta energy: -67.746 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: 7, replica: 10 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -607.992546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.992546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.402731 (E_RNA) where: Base-Base interactions energy: -393.106 where: short stacking energy: -180.199 Base-Backbone interact. energy: -0.677 local terms energy: -218.619412 where: bonds (distance) C4'-P energy: -44.433 bonds (distance) P-C4' energy: -43.301 flat angles C4'-P-C4' energy: -39.890 flat angles P-C4'-P energy: -33.334 tors. eta vs tors. theta energy: -57.662 Dist. restrs. and SS energy: 4.410 (S_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: -607.580607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.580607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.835468 (E_RNA) where: Base-Base interactions energy: -403.953 where: short stacking energy: -171.606 Base-Backbone interact. energy: -0.908 local terms energy: -203.973956 where: bonds (distance) C4'-P energy: -38.283 bonds (distance) P-C4' energy: -37.890 flat angles C4'-P-C4' energy: -45.854 flat angles P-C4'-P energy: -26.624 tors. eta vs tors. theta energy: -55.324 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: 9, replica: 8 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -621.475659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.475659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.225912 (E_RNA) where: Base-Base interactions energy: -418.144 where: short stacking energy: -178.718 Base-Backbone interact. energy: 3.955 local terms energy: -208.036512 where: bonds (distance) C4'-P energy: -30.217 bonds (distance) P-C4' energy: -44.161 flat angles C4'-P-C4' energy: -50.269 flat angles P-C4'-P energy: -34.376 tors. eta vs tors. theta energy: -49.013 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: 10, replica: 4 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -605.301502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.301502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.816700 (E_RNA) where: Base-Base interactions energy: -409.819 where: short stacking energy: -181.928 Base-Backbone interact. energy: 8.183 local terms energy: -205.180028 where: bonds (distance) C4'-P energy: -34.852 bonds (distance) P-C4' energy: -42.068 flat angles C4'-P-C4' energy: -39.400 flat angles P-C4'-P energy: -30.958 tors. eta vs tors. theta energy: -57.903 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: 1, replica: 7 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -836.779498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.779498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.317276 (E_RNA) where: Base-Base interactions energy: -576.877 where: short stacking energy: -236.553 Base-Backbone interact. energy: 0.515 local terms energy: -261.955202 where: bonds (distance) C4'-P energy: -47.374 bonds (distance) P-C4' energy: -49.524 flat angles C4'-P-C4' energy: -57.180 flat angles P-C4'-P energy: -31.871 tors. eta vs tors. theta energy: -76.006 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: 9 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -817.217863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.217863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.353199 (E_RNA) where: Base-Base interactions energy: -552.395 where: short stacking energy: -235.714 Base-Backbone interact. energy: -1.779 local terms energy: -265.178288 where: bonds (distance) C4'-P energy: -42.410 bonds (distance) P-C4' energy: -50.841 flat angles C4'-P-C4' energy: -56.978 flat angles P-C4'-P energy: -36.961 tors. eta vs tors. theta energy: -77.988 Dist. restrs. and SS energy: 2.135 (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: 5 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -789.212555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.212555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.992008 (E_RNA) where: Base-Base interactions energy: -536.146 where: short stacking energy: -232.020 Base-Backbone interact. energy: -0.376 local terms energy: -253.469867 where: bonds (distance) C4'-P energy: -42.891 bonds (distance) P-C4' energy: -43.621 flat angles C4'-P-C4' energy: -54.851 flat angles P-C4'-P energy: -34.966 tors. eta vs tors. theta energy: -77.142 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: 4, replica: 3 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -692.364550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.364550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.979729 (E_RNA) where: Base-Base interactions energy: -468.677 where: short stacking energy: -208.308 Base-Backbone interact. energy: -0.855 local terms energy: -223.448574 where: bonds (distance) C4'-P energy: -38.952 bonds (distance) P-C4' energy: -43.095 flat angles C4'-P-C4' energy: -44.506 flat angles P-C4'-P energy: -35.710 tors. eta vs tors. theta energy: -61.185 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -669.070806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.070806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.878418 (E_RNA) where: Base-Base interactions energy: -450.507 where: short stacking energy: -182.640 Base-Backbone interact. energy: -0.507 local terms energy: -220.864701 where: bonds (distance) C4'-P energy: -37.043 bonds (distance) P-C4' energy: -38.599 flat angles C4'-P-C4' energy: -52.062 flat angles P-C4'-P energy: -33.808 tors. eta vs tors. theta energy: -59.352 Dist. restrs. and SS energy: 2.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -655.186129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.186129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.747830 (E_RNA) where: Base-Base interactions energy: -434.535 where: short stacking energy: -191.589 Base-Backbone interact. energy: -0.132 local terms energy: -223.080785 where: bonds (distance) C4'-P energy: -40.696 bonds (distance) P-C4' energy: -47.549 flat angles C4'-P-C4' energy: -42.201 flat angles P-C4'-P energy: -29.728 tors. eta vs tors. theta energy: -62.906 Dist. restrs. and SS energy: 2.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -619.984224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.984224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.057742 (E_RNA) where: Base-Base interactions energy: -424.500 where: short stacking energy: -173.938 Base-Backbone interact. energy: 0.083 local terms energy: -196.640786 where: bonds (distance) C4'-P energy: -36.268 bonds (distance) P-C4' energy: -36.576 flat angles C4'-P-C4' energy: -43.357 flat angles P-C4'-P energy: -31.098 tors. eta vs tors. theta energy: -49.342 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: 8, replica: 6 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -599.579799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.579799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.300218 (E_RNA) where: Base-Base interactions energy: -408.959 where: short stacking energy: -177.807 Base-Backbone interact. energy: -0.808 local terms energy: -190.533407 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -30.711 flat angles C4'-P-C4' energy: -45.001 flat angles P-C4'-P energy: -35.039 tors. eta vs tors. theta energy: -53.150 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: 9, replica: 4 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -592.387051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.387051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.349173 (E_RNA) where: Base-Base interactions energy: -418.004 where: short stacking energy: -186.761 Base-Backbone interact. energy: 1.340 local terms energy: -179.685246 where: bonds (distance) C4'-P energy: -38.710 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -40.706 flat angles P-C4'-P energy: -27.541 tors. eta vs tors. theta energy: -45.880 Dist. restrs. and SS energy: 3.962 (S_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: 454 Temperature: 1.350000 Total energy: -594.725330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.725330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.131913 (E_RNA) where: Base-Base interactions energy: -405.102 where: short stacking energy: -165.430 Base-Backbone interact. energy: -0.982 local terms energy: -189.048556 where: bonds (distance) C4'-P energy: -29.767 bonds (distance) P-C4' energy: -40.652 flat angles C4'-P-C4' energy: -39.344 flat angles P-C4'-P energy: -25.568 tors. eta vs tors. theta energy: -53.718 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -833.926055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.926055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.696705 (E_RNA) where: Base-Base interactions energy: -579.549 where: short stacking energy: -248.694 Base-Backbone interact. energy: 0.057 local terms energy: -257.205147 where: bonds (distance) C4'-P energy: -48.368 bonds (distance) P-C4' energy: -43.975 flat angles C4'-P-C4' energy: -48.422 flat angles P-C4'-P energy: -37.526 tors. eta vs tors. theta energy: -78.915 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: 9 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -813.904503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.904503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.836105 (E_RNA) where: Base-Base interactions energy: -551.916 where: short stacking energy: -235.073 Base-Backbone interact. energy: -0.146 local terms energy: -263.774141 where: bonds (distance) C4'-P energy: -44.806 bonds (distance) P-C4' energy: -51.855 flat angles C4'-P-C4' energy: -51.956 flat angles P-C4'-P energy: -35.717 tors. eta vs tors. theta energy: -79.441 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: 3, replica: 5 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -794.548311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.548311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.083657 (E_RNA) where: Base-Base interactions energy: -534.583 where: short stacking energy: -233.729 Base-Backbone interact. energy: -1.427 local terms energy: -259.073639 where: bonds (distance) C4'-P energy: -41.942 bonds (distance) P-C4' energy: -53.839 flat angles C4'-P-C4' energy: -50.787 flat angles P-C4'-P energy: -33.284 tors. eta vs tors. theta energy: -79.222 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -701.722803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.722803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.551734 (E_RNA) where: Base-Base interactions energy: -457.832 where: short stacking energy: -197.193 Base-Backbone interact. energy: -0.246 local terms energy: -245.473973 where: bonds (distance) C4'-P energy: -41.908 bonds (distance) P-C4' energy: -47.467 flat angles C4'-P-C4' energy: -55.601 flat angles P-C4'-P energy: -39.039 tors. eta vs tors. theta energy: -61.459 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: 5, replica: 2 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -659.623693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.623693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.919757 (E_RNA) where: Base-Base interactions energy: -454.194 where: short stacking energy: -203.826 Base-Backbone interact. energy: -0.819 local terms energy: -205.906621 where: bonds (distance) C4'-P energy: -35.322 bonds (distance) P-C4' energy: -36.102 flat angles C4'-P-C4' energy: -46.487 flat angles P-C4'-P energy: -34.326 tors. eta vs tors. theta energy: -53.670 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: 6, replica: 1 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -674.259462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.259462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.278967 (E_RNA) where: Base-Base interactions energy: -459.632 where: short stacking energy: -196.660 Base-Backbone interact. energy: -1.306 local terms energy: -214.341101 where: bonds (distance) C4'-P energy: -38.411 bonds (distance) P-C4' energy: -37.603 flat angles C4'-P-C4' energy: -43.461 flat angles P-C4'-P energy: -33.755 tors. eta vs tors. theta energy: -61.111 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: 7, replica: 10 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -635.087302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.087302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.940516 (E_RNA) where: Base-Base interactions energy: -427.553 where: short stacking energy: -184.520 Base-Backbone interact. energy: -0.946 local terms energy: -207.441350 where: bonds (distance) C4'-P energy: -45.950 bonds (distance) P-C4' energy: -37.486 flat angles C4'-P-C4' energy: -37.171 flat angles P-C4'-P energy: -31.360 tors. eta vs tors. theta energy: -55.475 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: 8, replica: 6 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -619.638946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.638946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.515869 (E_RNA) where: Base-Base interactions energy: -412.685 where: short stacking energy: -162.984 Base-Backbone interact. energy: 2.101 local terms energy: -209.931836 where: bonds (distance) C4'-P energy: -44.968 bonds (distance) P-C4' energy: -41.144 flat angles C4'-P-C4' energy: -50.146 flat angles P-C4'-P energy: -28.129 tors. eta vs tors. theta energy: -45.545 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: 4 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -615.875327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.875327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.823496 (E_RNA) where: Base-Base interactions energy: -418.719 where: short stacking energy: -171.161 Base-Backbone interact. energy: -0.621 local terms energy: -197.483486 where: bonds (distance) C4'-P energy: -45.495 bonds (distance) P-C4' energy: -32.157 flat angles C4'-P-C4' energy: -41.469 flat angles P-C4'-P energy: -26.726 tors. eta vs tors. theta energy: -51.637 Dist. restrs. and SS energy: 0.948 (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: 8 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -581.623309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.623309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.454353 (E_RNA) where: Base-Base interactions energy: -399.790 where: short stacking energy: -175.348 Base-Backbone interact. energy: -0.691 local terms energy: -182.972474 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -38.801 flat angles C4'-P-C4' energy: -37.914 flat angles P-C4'-P energy: -30.541 tors. eta vs tors. theta energy: -46.960 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: 1, replica: 7 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -839.113058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.113058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.902639 (E_RNA) where: Base-Base interactions energy: -574.636 where: short stacking energy: -246.643 Base-Backbone interact. energy: 0.142 local terms energy: -265.408954 where: bonds (distance) C4'-P energy: -47.821 bonds (distance) P-C4' energy: -45.602 flat angles C4'-P-C4' energy: -59.349 flat angles P-C4'-P energy: -32.196 tors. eta vs tors. theta energy: -80.442 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: 2, replica: 9 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -826.052617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.052617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.018562 (E_RNA) where: Base-Base interactions energy: -570.375 where: short stacking energy: -240.456 Base-Backbone interact. energy: -0.629 local terms energy: -256.014809 where: bonds (distance) C4'-P energy: -39.831 bonds (distance) P-C4' energy: -49.153 flat angles C4'-P-C4' energy: -52.845 flat angles P-C4'-P energy: -35.780 tors. eta vs tors. theta energy: -78.406 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: 3, replica: 5 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -790.598515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.598515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.416639 (E_RNA) where: Base-Base interactions energy: -553.039 where: short stacking energy: -237.056 Base-Backbone interact. energy: -1.666 local terms energy: -236.711924 where: bonds (distance) C4'-P energy: -43.825 bonds (distance) P-C4' energy: -35.810 flat angles C4'-P-C4' energy: -50.595 flat angles P-C4'-P energy: -30.786 tors. eta vs tors. theta energy: -75.696 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: 456 Temperature: 1.050000 Total energy: -692.784871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.784871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.196036 (E_RNA) where: Base-Base interactions energy: -449.967 where: short stacking energy: -209.655 Base-Backbone interact. energy: 0.883 local terms energy: -245.111675 where: bonds (distance) C4'-P energy: -42.009 bonds (distance) P-C4' energy: -50.519 flat angles C4'-P-C4' energy: -55.326 flat angles P-C4'-P energy: -33.259 tors. eta vs tors. theta energy: -63.999 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: 1 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -693.906825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.906825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.275026 (E_RNA) where: Base-Base interactions energy: -452.858 where: short stacking energy: -195.861 Base-Backbone interact. energy: -0.291 local terms energy: -241.125877 where: bonds (distance) C4'-P energy: -43.690 bonds (distance) P-C4' energy: -43.812 flat angles C4'-P-C4' energy: -57.035 flat angles P-C4'-P energy: -39.237 tors. eta vs tors. theta energy: -57.351 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: 6, replica: 2 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -655.101731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.101731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.898755 (E_RNA) where: Base-Base interactions energy: -428.375 where: short stacking energy: -199.325 Base-Backbone interact. energy: -1.403 local terms energy: -227.120949 where: bonds (distance) C4'-P energy: -43.983 bonds (distance) P-C4' energy: -49.174 flat angles C4'-P-C4' energy: -42.343 flat angles P-C4'-P energy: -28.755 tors. eta vs tors. theta energy: -62.865 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: 7, replica: 6 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -641.651406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.651406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.700836 (E_RNA) where: Base-Base interactions energy: -436.383 where: short stacking energy: -198.495 Base-Backbone interact. energy: -0.294 local terms energy: -207.024476 where: bonds (distance) C4'-P energy: -44.535 bonds (distance) P-C4' energy: -37.530 flat angles C4'-P-C4' energy: -40.973 flat angles P-C4'-P energy: -31.938 tors. eta vs tors. theta energy: -52.048 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: 8, replica: 10 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -636.296028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.296028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.105354 (E_RNA) where: Base-Base interactions energy: -435.293 where: short stacking energy: -175.633 Base-Backbone interact. energy: -0.219 local terms energy: -202.593571 where: bonds (distance) C4'-P energy: -30.540 bonds (distance) P-C4' energy: -45.906 flat angles C4'-P-C4' energy: -47.486 flat angles P-C4'-P energy: -32.073 tors. eta vs tors. theta energy: -46.588 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: 9, replica: 8 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -602.410737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.410737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.547230 (E_RNA) where: Base-Base interactions energy: -399.920 where: short stacking energy: -190.914 Base-Backbone interact. energy: -0.501 local terms energy: -206.125725 where: bonds (distance) C4'-P energy: -41.401 bonds (distance) P-C4' energy: -39.991 flat angles C4'-P-C4' energy: -43.734 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -58.118 Dist. restrs. and SS energy: 4.136 (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: 4 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -588.411802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.411802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.011047 (E_RNA) where: Base-Base interactions energy: -384.535 where: short stacking energy: -171.448 Base-Backbone interact. energy: -0.333 local terms energy: -204.143492 where: bonds (distance) C4'-P energy: -49.803 bonds (distance) P-C4' energy: -43.510 flat angles C4'-P-C4' energy: -41.259 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -45.956 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: 1, replica: 7 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -843.249929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.249929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.205618 (E_RNA) where: Base-Base interactions energy: -581.448 where: short stacking energy: -246.489 Base-Backbone interact. energy: 0.144 local terms energy: -263.901913 where: bonds (distance) C4'-P energy: -50.124 bonds (distance) P-C4' energy: -45.885 flat angles C4'-P-C4' energy: -52.990 flat angles P-C4'-P energy: -36.854 tors. eta vs tors. theta energy: -78.049 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: 2, replica: 5 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -799.817274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.817274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.608941 (E_RNA) where: Base-Base interactions energy: -555.764 where: short stacking energy: -232.001 Base-Backbone interact. energy: -0.176 local terms energy: -244.668444 where: bonds (distance) C4'-P energy: -33.850 bonds (distance) P-C4' energy: -55.464 flat angles C4'-P-C4' energy: -50.445 flat angles P-C4'-P energy: -26.391 tors. eta vs tors. theta energy: -78.520 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: 3, replica: 9 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -814.099181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.099181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.876878 (E_RNA) where: Base-Base interactions energy: -559.159 where: short stacking energy: -231.028 Base-Backbone interact. energy: -0.307 local terms energy: -255.410923 where: bonds (distance) C4'-P energy: -46.764 bonds (distance) P-C4' energy: -46.704 flat angles C4'-P-C4' energy: -55.604 flat angles P-C4'-P energy: -26.235 tors. eta vs tors. theta energy: -80.104 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: 1 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -696.819966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.819966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.248821 (E_RNA) where: Base-Base interactions energy: -470.985 where: short stacking energy: -209.239 Base-Backbone interact. energy: 2.121 local terms energy: -229.384844 where: bonds (distance) C4'-P energy: -35.405 bonds (distance) P-C4' energy: -42.482 flat angles C4'-P-C4' energy: -45.277 flat angles P-C4'-P energy: -36.484 tors. eta vs tors. theta energy: -69.737 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: 5, replica: 3 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -679.924592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.924592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.795221 (E_RNA) where: Base-Base interactions energy: -468.711 where: short stacking energy: -185.540 Base-Backbone interact. energy: -2.544 local terms energy: -209.540472 where: bonds (distance) C4'-P energy: -39.165 bonds (distance) P-C4' energy: -36.316 flat angles C4'-P-C4' energy: -47.877 flat angles P-C4'-P energy: -31.366 tors. eta vs tors. theta energy: -54.816 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: 6, replica: 6 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -684.843942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.843942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.347444 (E_RNA) where: Base-Base interactions energy: -476.187 where: short stacking energy: -197.699 Base-Backbone interact. energy: -0.606 local terms energy: -209.554069 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -41.434 flat angles C4'-P-C4' energy: -50.516 flat angles P-C4'-P energy: -34.778 tors. eta vs tors. theta energy: -55.196 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: 7, replica: 2 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -632.310173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.310173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.450195 (E_RNA) where: Base-Base interactions energy: -417.437 where: short stacking energy: -189.357 Base-Backbone interact. energy: -0.102 local terms energy: -216.911397 where: bonds (distance) C4'-P energy: -41.906 bonds (distance) P-C4' energy: -40.043 flat angles C4'-P-C4' energy: -42.885 flat angles P-C4'-P energy: -30.098 tors. eta vs tors. theta energy: -61.979 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: 8, replica: 8 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -614.741934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.741934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.693498 (E_RNA) where: Base-Base interactions energy: -397.353 where: short stacking energy: -164.223 Base-Backbone interact. energy: 0.167 local terms energy: -219.507102 where: bonds (distance) C4'-P energy: -48.168 bonds (distance) P-C4' energy: -44.592 flat angles C4'-P-C4' energy: -48.491 flat angles P-C4'-P energy: -34.736 tors. eta vs tors. theta energy: -43.520 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: 9, replica: 10 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -590.482671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.482671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.525911 (E_RNA) where: Base-Base interactions energy: -395.767 where: short stacking energy: -173.950 Base-Backbone interact. energy: -0.254 local terms energy: -197.504991 where: bonds (distance) C4'-P energy: -40.781 bonds (distance) P-C4' energy: -39.977 flat angles C4'-P-C4' energy: -48.523 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -44.084 Dist. restrs. and SS energy: 3.043 (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: 4 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -576.857607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.857607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.623182 (E_RNA) where: Base-Base interactions energy: -390.271 where: short stacking energy: -164.499 Base-Backbone interact. energy: -1.169 local terms energy: -186.183066 where: bonds (distance) C4'-P energy: -32.354 bonds (distance) P-C4' energy: -41.980 flat angles C4'-P-C4' energy: -36.640 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -52.462 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: 1, replica: 7 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -832.083680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.083680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.147900 (E_RNA) where: Base-Base interactions energy: -563.767 where: short stacking energy: -243.079 Base-Backbone interact. energy: -1.827 local terms energy: -267.554012 where: bonds (distance) C4'-P energy: -50.493 bonds (distance) P-C4' energy: -52.597 flat angles C4'-P-C4' energy: -56.798 flat angles P-C4'-P energy: -34.133 tors. eta vs tors. theta energy: -73.533 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: 5 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -809.911887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.911887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.363945 (E_RNA) where: Base-Base interactions energy: -568.025 where: short stacking energy: -241.197 Base-Backbone interact. energy: -0.711 local terms energy: -241.627668 where: bonds (distance) C4'-P energy: -48.131 bonds (distance) P-C4' energy: -45.230 flat angles C4'-P-C4' energy: -45.947 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -77.118 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -802.360329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.360329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.143309 (E_RNA) where: Base-Base interactions energy: -554.656 where: short stacking energy: -244.216 Base-Backbone interact. energy: -0.095 local terms energy: -248.392235 where: bonds (distance) C4'-P energy: -36.129 bonds (distance) P-C4' energy: -53.098 flat angles C4'-P-C4' energy: -46.775 flat angles P-C4'-P energy: -32.672 tors. eta vs tors. theta energy: -79.719 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: 1 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -718.693187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.693187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.437059 (E_RNA) where: Base-Base interactions energy: -483.702 where: short stacking energy: -210.826 Base-Backbone interact. energy: -1.011 local terms energy: -235.724472 where: bonds (distance) C4'-P energy: -41.174 bonds (distance) P-C4' energy: -42.781 flat angles C4'-P-C4' energy: -52.074 flat angles P-C4'-P energy: -36.206 tors. eta vs tors. theta energy: -63.489 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: 5, replica: 6 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -725.739180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.739180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.897959 (E_RNA) where: Base-Base interactions energy: -498.271 where: short stacking energy: -201.221 Base-Backbone interact. energy: -0.220 local terms energy: -229.407017 where: bonds (distance) C4'-P energy: -42.831 bonds (distance) P-C4' energy: -47.357 flat angles C4'-P-C4' energy: -46.054 flat angles P-C4'-P energy: -30.062 tors. eta vs tors. theta energy: -63.104 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: 6, replica: 3 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -674.139604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.139604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.652895 (E_RNA) where: Base-Base interactions energy: -451.357 where: short stacking energy: -191.812 Base-Backbone interact. energy: -1.967 local terms energy: -221.328795 where: bonds (distance) C4'-P energy: -35.628 bonds (distance) P-C4' energy: -48.006 flat angles C4'-P-C4' energy: -46.056 flat angles P-C4'-P energy: -35.184 tors. eta vs tors. theta energy: -56.454 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: 7, replica: 2 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -617.847853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.847853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.330643 (E_RNA) where: Base-Base interactions energy: -415.633 where: short stacking energy: -172.670 Base-Backbone interact. energy: -1.161 local terms energy: -202.536341 where: bonds (distance) C4'-P energy: -39.905 bonds (distance) P-C4' energy: -41.743 flat angles C4'-P-C4' energy: -42.887 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -55.469 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: 8, replica: 8 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -598.706676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.706676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.537012 (E_RNA) where: Base-Base interactions energy: -417.618 where: short stacking energy: -172.540 Base-Backbone interact. energy: -1.104 local terms energy: -181.815236 where: bonds (distance) C4'-P energy: -34.591 bonds (distance) P-C4' energy: -30.876 flat angles C4'-P-C4' energy: -45.949 flat angles P-C4'-P energy: -28.327 tors. eta vs tors. theta energy: -42.072 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: 10 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -606.681202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.681202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.118191 (E_RNA) where: Base-Base interactions energy: -423.870 where: short stacking energy: -186.259 Base-Backbone interact. energy: 1.547 local terms energy: -185.794718 where: bonds (distance) C4'-P energy: -37.310 bonds (distance) P-C4' energy: -36.619 flat angles C4'-P-C4' energy: -35.651 flat angles P-C4'-P energy: -26.186 tors. eta vs tors. theta energy: -50.029 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -566.451870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.451870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.937767 (E_RNA) where: Base-Base interactions energy: -383.280 where: short stacking energy: -155.555 Base-Backbone interact. energy: -0.555 local terms energy: -183.102754 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -32.581 flat angles C4'-P-C4' energy: -39.236 flat angles P-C4'-P energy: -27.289 tors. eta vs tors. theta energy: -44.708 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: 1, replica: 7 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -834.374005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.374005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.148912 (E_RNA) where: Base-Base interactions energy: -567.960 where: short stacking energy: -249.202 Base-Backbone interact. energy: -0.096 local terms energy: -267.093588 where: bonds (distance) C4'-P energy: -48.802 bonds (distance) P-C4' energy: -51.865 flat angles C4'-P-C4' energy: -54.615 flat angles P-C4'-P energy: -37.599 tors. eta vs tors. theta energy: -74.213 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: 9 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -806.810710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.810710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.930040 (E_RNA) where: Base-Base interactions energy: -548.732 where: short stacking energy: -243.467 Base-Backbone interact. energy: 1.475 local terms energy: -260.672988 where: bonds (distance) C4'-P energy: -46.749 bonds (distance) P-C4' energy: -47.597 flat angles C4'-P-C4' energy: -57.783 flat angles P-C4'-P energy: -34.772 tors. eta vs tors. theta energy: -73.772 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -784.057937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.057937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.599042 (E_RNA) where: Base-Base interactions energy: -523.923 where: short stacking energy: -224.045 Base-Backbone interact. energy: -0.595 local terms energy: -261.081642 where: bonds (distance) C4'-P energy: -52.319 bonds (distance) P-C4' energy: -44.270 flat angles C4'-P-C4' energy: -51.904 flat angles P-C4'-P energy: -39.489 tors. eta vs tors. theta energy: -73.100 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: 4, replica: 6 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -746.107173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.107173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.782061 (E_RNA) where: Base-Base interactions energy: -504.055 where: short stacking energy: -201.995 Base-Backbone interact. energy: -0.417 local terms energy: -242.310607 where: bonds (distance) C4'-P energy: -46.493 bonds (distance) P-C4' energy: -50.140 flat angles C4'-P-C4' energy: -48.453 flat angles P-C4'-P energy: -34.424 tors. eta vs tors. theta energy: -62.801 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -694.115827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.115827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.409526 (E_RNA) where: Base-Base interactions energy: -460.361 where: short stacking energy: -191.258 Base-Backbone interact. energy: -1.049 local terms energy: -234.999078 where: bonds (distance) C4'-P energy: -45.511 bonds (distance) P-C4' energy: -41.739 flat angles C4'-P-C4' energy: -52.254 flat angles P-C4'-P energy: -30.694 tors. eta vs tors. theta energy: -64.801 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: 6, replica: 3 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -660.695782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.695782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.523725 (E_RNA) where: Base-Base interactions energy: -434.071 where: short stacking energy: -191.268 Base-Backbone interact. energy: -0.176 local terms energy: -227.276651 where: bonds (distance) C4'-P energy: -43.028 bonds (distance) P-C4' energy: -41.875 flat angles C4'-P-C4' energy: -50.099 flat angles P-C4'-P energy: -31.910 tors. eta vs tors. theta energy: -60.364 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -628.702050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.702050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.883767 (E_RNA) where: Base-Base interactions energy: -422.917 where: short stacking energy: -181.186 Base-Backbone interact. energy: -1.048 local terms energy: -205.918900 where: bonds (distance) C4'-P energy: -33.303 bonds (distance) P-C4' energy: -33.495 flat angles C4'-P-C4' energy: -47.731 flat angles P-C4'-P energy: -37.090 tors. eta vs tors. theta energy: -54.301 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: 8, replica: 10 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -619.495827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.495827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.385775 (E_RNA) where: Base-Base interactions energy: -415.004 where: short stacking energy: -170.085 Base-Backbone interact. energy: -1.218 local terms energy: -204.163675 where: bonds (distance) C4'-P energy: -40.661 bonds (distance) P-C4' energy: -45.778 flat angles C4'-P-C4' energy: -41.291 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: -52.250 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: 9, replica: 8 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -606.305289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.305289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.182487 (E_RNA) where: Base-Base interactions energy: -397.968 where: short stacking energy: -161.218 Base-Backbone interact. energy: 0.487 local terms energy: -209.701303 where: bonds (distance) C4'-P energy: -44.523 bonds (distance) P-C4' energy: -43.132 flat angles C4'-P-C4' energy: -42.518 flat angles P-C4'-P energy: -32.531 tors. eta vs tors. theta energy: -46.997 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: 4 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -544.450983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.450983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.316024 (E_RNA) where: Base-Base interactions energy: -363.703 where: short stacking energy: -150.589 Base-Backbone interact. energy: -2.212 local terms energy: -182.401857 where: bonds (distance) C4'-P energy: -31.633 bonds (distance) P-C4' energy: -48.259 flat angles C4'-P-C4' energy: -38.745 flat angles P-C4'-P energy: -31.571 tors. eta vs tors. theta energy: -32.193 Dist. restrs. and SS energy: 3.865 (S_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: -826.744840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.744840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.359473 (E_RNA) where: Base-Base interactions energy: -557.869 where: short stacking energy: -240.259 Base-Backbone interact. energy: -0.773 local terms energy: -269.716831 where: bonds (distance) C4'-P energy: -44.743 bonds (distance) P-C4' energy: -49.106 flat angles C4'-P-C4' energy: -55.191 flat angles P-C4'-P energy: -38.310 tors. eta vs tors. theta energy: -82.367 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: 2, replica: 9 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -826.461462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.461462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.418429 (E_RNA) where: Base-Base interactions energy: -566.739 where: short stacking energy: -233.649 Base-Backbone interact. energy: -1.534 local terms energy: -260.145659 where: bonds (distance) C4'-P energy: -53.200 bonds (distance) P-C4' energy: -41.308 flat angles C4'-P-C4' energy: -49.828 flat angles P-C4'-P energy: -38.419 tors. eta vs tors. theta energy: -77.391 Dist. restrs. and SS energy: 1.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -783.214409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.214409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.817546 (E_RNA) where: Base-Base interactions energy: -554.688 where: short stacking energy: -230.154 Base-Backbone interact. energy: -0.377 local terms energy: -228.752578 where: bonds (distance) C4'-P energy: -38.181 bonds (distance) P-C4' energy: -33.098 flat angles C4'-P-C4' energy: -53.805 flat angles P-C4'-P energy: -33.684 tors. eta vs tors. theta energy: -69.984 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -729.747576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.747576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.647727 (E_RNA) where: Base-Base interactions energy: -509.425 where: short stacking energy: -215.769 Base-Backbone interact. energy: -1.006 local terms energy: -220.216851 where: bonds (distance) C4'-P energy: -40.687 bonds (distance) P-C4' energy: -36.268 flat angles C4'-P-C4' energy: -48.258 flat angles P-C4'-P energy: -31.941 tors. eta vs tors. theta energy: -63.063 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: 5, replica: 3 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -666.449352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.449352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.668305 (E_RNA) where: Base-Base interactions energy: -460.153 where: short stacking energy: -195.815 Base-Backbone interact. energy: -2.758 local terms energy: -205.757456 where: bonds (distance) C4'-P energy: -38.053 bonds (distance) P-C4' energy: -47.668 flat angles C4'-P-C4' energy: -43.823 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -52.472 Dist. restrs. and SS energy: 2.219 (S_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: 460 Temperature: 1.150000 Total energy: -653.332177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.332177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.243976 (E_RNA) where: Base-Base interactions energy: -446.419 where: short stacking energy: -193.807 Base-Backbone interact. energy: -0.028 local terms energy: -207.797625 where: bonds (distance) C4'-P energy: -43.583 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -47.307 flat angles P-C4'-P energy: -30.435 tors. eta vs tors. theta energy: -57.540 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -622.786292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.786292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.780913 (E_RNA) where: Base-Base interactions energy: -427.044 where: short stacking energy: -170.993 Base-Backbone interact. energy: -0.736 local terms energy: -196.001312 where: bonds (distance) C4'-P energy: -45.760 bonds (distance) P-C4' energy: -33.401 flat angles C4'-P-C4' energy: -46.577 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -47.611 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: 2 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -593.025369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.025369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.818486 (E_RNA) where: Base-Base interactions energy: -405.795 where: short stacking energy: -169.634 Base-Backbone interact. energy: 1.312 local terms energy: -190.335343 where: bonds (distance) C4'-P energy: -34.951 bonds (distance) P-C4' energy: -40.581 flat angles C4'-P-C4' energy: -44.056 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -47.066 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: 8 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -593.646805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.646805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.527913 (E_RNA) where: Base-Base interactions energy: -387.543 where: short stacking energy: -157.630 Base-Backbone interact. energy: 0.094 local terms energy: -208.078750 where: bonds (distance) C4'-P energy: -44.516 bonds (distance) P-C4' energy: -40.163 flat angles C4'-P-C4' energy: -42.081 flat angles P-C4'-P energy: -37.047 tors. eta vs tors. theta energy: -44.272 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: 10, replica: 4 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -558.473876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.473876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.400914 (E_RNA) where: Base-Base interactions energy: -376.932 where: short stacking energy: -155.114 Base-Backbone interact. energy: -1.934 local terms energy: -180.534612 where: bonds (distance) C4'-P energy: -35.246 bonds (distance) P-C4' energy: -34.368 flat angles C4'-P-C4' energy: -41.313 flat angles P-C4'-P energy: -34.867 tors. eta vs tors. theta energy: -34.741 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: 1, replica: 7 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -835.421484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.421484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.828597 (E_RNA) where: Base-Base interactions energy: -565.686 where: short stacking energy: -258.072 Base-Backbone interact. energy: 0.089 local terms energy: -271.231340 where: bonds (distance) C4'-P energy: -44.011 bonds (distance) P-C4' energy: -51.792 flat angles C4'-P-C4' energy: -56.992 flat angles P-C4'-P energy: -37.124 tors. eta vs tors. theta energy: -81.313 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: 9 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -802.631113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.631113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.408483 (E_RNA) where: Base-Base interactions energy: -550.862 where: short stacking energy: -223.552 Base-Backbone interact. energy: -1.461 local terms energy: -251.086235 where: bonds (distance) C4'-P energy: -51.452 bonds (distance) P-C4' energy: -44.911 flat angles C4'-P-C4' energy: -48.112 flat angles P-C4'-P energy: -36.058 tors. eta vs tors. theta energy: -70.553 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: 3, replica: 5 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -778.504152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.504152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.017666 (E_RNA) where: Base-Base interactions energy: -518.021 where: short stacking energy: -218.236 Base-Backbone interact. energy: 0.336 local terms energy: -261.332037 where: bonds (distance) C4'-P energy: -42.408 bonds (distance) P-C4' energy: -53.225 flat angles C4'-P-C4' energy: -54.509 flat angles P-C4'-P energy: -40.210 tors. eta vs tors. theta energy: -70.980 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: 4, replica: 6 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -751.107571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.107571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.305448 (E_RNA) where: Base-Base interactions energy: -516.887 where: short stacking energy: -225.481 Base-Backbone interact. energy: -0.658 local terms energy: -234.759985 where: bonds (distance) C4'-P energy: -37.359 bonds (distance) P-C4' energy: -45.947 flat angles C4'-P-C4' energy: -46.211 flat angles P-C4'-P energy: -34.033 tors. eta vs tors. theta energy: -71.210 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: 5, replica: 3 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -665.171901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.171901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.109632 (E_RNA) where: Base-Base interactions energy: -443.101 where: short stacking energy: -192.537 Base-Backbone interact. energy: -0.126 local terms energy: -222.882919 where: bonds (distance) C4'-P energy: -36.770 bonds (distance) P-C4' energy: -43.505 flat angles C4'-P-C4' energy: -52.576 flat angles P-C4'-P energy: -30.285 tors. eta vs tors. theta energy: -59.746 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -659.991858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.991858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.545343 (E_RNA) where: Base-Base interactions energy: -448.894 where: short stacking energy: -186.650 Base-Backbone interact. energy: 1.400 local terms energy: -213.051061 where: bonds (distance) C4'-P energy: -42.512 bonds (distance) P-C4' energy: -42.939 flat angles C4'-P-C4' energy: -45.922 flat angles P-C4'-P energy: -29.717 tors. eta vs tors. theta energy: -51.961 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -623.599461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.599461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.448177 (E_RNA) where: Base-Base interactions energy: -421.103 where: short stacking energy: -171.160 Base-Backbone interact. energy: 0.058 local terms energy: -203.402922 where: bonds (distance) C4'-P energy: -42.107 bonds (distance) P-C4' energy: -46.620 flat angles C4'-P-C4' energy: -41.381 flat angles P-C4'-P energy: -27.870 tors. eta vs tors. theta energy: -45.425 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: 8, replica: 8 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -603.867163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.867163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.326595 (E_RNA) where: Base-Base interactions energy: -407.162 where: short stacking energy: -172.307 Base-Backbone interact. energy: 1.072 local terms energy: -200.236374 where: bonds (distance) C4'-P energy: -33.335 bonds (distance) P-C4' energy: -37.919 flat angles C4'-P-C4' energy: -47.828 flat angles P-C4'-P energy: -31.836 tors. eta vs tors. theta energy: -49.319 Dist. restrs. and SS energy: 2.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -574.384664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.384664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.347711 (E_RNA) where: Base-Base interactions energy: -392.176 where: short stacking energy: -164.815 Base-Backbone interact. energy: -1.275 local terms energy: -181.896542 where: bonds (distance) C4'-P energy: -32.099 bonds (distance) P-C4' energy: -34.699 flat angles C4'-P-C4' energy: -45.790 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -47.613 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: 10, replica: 4 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -592.321035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.321035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.384868 (E_RNA) where: Base-Base interactions energy: -399.506 where: short stacking energy: -174.068 Base-Backbone interact. energy: 0.073 local terms energy: -194.951988 where: bonds (distance) C4'-P energy: -31.655 bonds (distance) P-C4' energy: -37.822 flat angles C4'-P-C4' energy: -48.538 flat angles P-C4'-P energy: -28.994 tors. eta vs tors. theta energy: -47.943 Dist. restrs. and SS energy: 2.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -825.128452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.128452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.771968 (E_RNA) where: Base-Base interactions energy: -561.027 where: short stacking energy: -242.127 Base-Backbone interact. energy: -0.803 local terms energy: -265.941937 where: bonds (distance) C4'-P energy: -47.252 bonds (distance) P-C4' energy: -49.776 flat angles C4'-P-C4' energy: -55.902 flat angles P-C4'-P energy: -39.602 tors. eta vs tors. theta energy: -73.411 Dist. restrs. and SS energy: 2.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -819.447986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.447986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.126187 (E_RNA) where: Base-Base interactions energy: -569.169 where: short stacking energy: -239.724 Base-Backbone interact. energy: -1.305 local terms energy: -249.652057 where: bonds (distance) C4'-P energy: -40.139 bonds (distance) P-C4' energy: -45.346 flat angles C4'-P-C4' energy: -50.118 flat angles P-C4'-P energy: -40.431 tors. eta vs tors. theta energy: -73.618 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: 6 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -752.305786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.305786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.788347 (E_RNA) where: Base-Base interactions energy: -499.725 where: short stacking energy: -206.713 Base-Backbone interact. energy: -0.755 local terms energy: -254.308740 where: bonds (distance) C4'-P energy: -50.063 bonds (distance) P-C4' energy: -56.253 flat angles C4'-P-C4' energy: -47.940 flat angles P-C4'-P energy: -36.331 tors. eta vs tors. theta energy: -63.722 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: 4, replica: 5 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -765.119210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.119210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.257830 (E_RNA) where: Base-Base interactions energy: -529.996 where: short stacking energy: -224.669 Base-Backbone interact. energy: -2.000 local terms energy: -234.261452 where: bonds (distance) C4'-P energy: -36.453 bonds (distance) P-C4' energy: -46.770 flat angles C4'-P-C4' energy: -52.482 flat angles P-C4'-P energy: -28.085 tors. eta vs tors. theta energy: -70.471 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: 1 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -676.520591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.520591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.855601 (E_RNA) where: Base-Base interactions energy: -458.814 where: short stacking energy: -197.356 Base-Backbone interact. energy: -0.319 local terms energy: -217.722029 where: bonds (distance) C4'-P energy: -41.520 bonds (distance) P-C4' energy: -36.431 flat angles C4'-P-C4' energy: -51.170 flat angles P-C4'-P energy: -28.726 tors. eta vs tors. theta energy: -59.875 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -669.730538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.730538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.931637 (E_RNA) where: Base-Base interactions energy: -451.191 where: short stacking energy: -195.941 Base-Backbone interact. energy: -0.193 local terms energy: -221.546892 where: bonds (distance) C4'-P energy: -45.631 bonds (distance) P-C4' energy: -50.253 flat angles C4'-P-C4' energy: -49.890 flat angles P-C4'-P energy: -26.347 tors. eta vs tors. theta energy: -49.426 Dist. restrs. and SS energy: 3.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -607.871514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.871514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.781825 (E_RNA) where: Base-Base interactions energy: -395.581 where: short stacking energy: -167.350 Base-Backbone interact. energy: -0.781 local terms energy: -212.420329 where: bonds (distance) C4'-P energy: -46.925 bonds (distance) P-C4' energy: -38.835 flat angles C4'-P-C4' energy: -41.632 flat angles P-C4'-P energy: -31.613 tors. eta vs tors. theta energy: -53.415 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: 8, replica: 8 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -614.386872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.386872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.072467 (E_RNA) where: Base-Base interactions energy: -429.938 where: short stacking energy: -175.375 Base-Backbone interact. energy: -1.108 local terms energy: -184.026746 where: bonds (distance) C4'-P energy: -26.828 bonds (distance) P-C4' energy: -41.984 flat angles C4'-P-C4' energy: -45.461 flat angles P-C4'-P energy: -29.265 tors. eta vs tors. theta energy: -40.489 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: 9, replica: 4 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -594.985510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.985510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.339439 (E_RNA) where: Base-Base interactions energy: -394.694 where: short stacking energy: -158.815 Base-Backbone interact. energy: -0.324 local terms energy: -201.321821 where: bonds (distance) C4'-P energy: -48.579 bonds (distance) P-C4' energy: -29.369 flat angles C4'-P-C4' energy: -44.891 flat angles P-C4'-P energy: -28.775 tors. eta vs tors. theta energy: -49.707 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: 10, replica: 2 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -591.804277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.804277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.406853 (E_RNA) where: Base-Base interactions energy: -395.958 where: short stacking energy: -159.504 Base-Backbone interact. energy: 1.599 local terms energy: -199.047989 where: bonds (distance) C4'-P energy: -44.497 bonds (distance) P-C4' energy: -39.333 flat angles C4'-P-C4' energy: -41.619 flat angles P-C4'-P energy: -26.350 tors. eta vs tors. theta energy: -47.249 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: 1, replica: 7 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -821.902034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.902034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.284172 (E_RNA) where: Base-Base interactions energy: -559.046 where: short stacking energy: -249.344 Base-Backbone interact. energy: -1.178 local terms energy: -262.059652 where: bonds (distance) C4'-P energy: -50.701 bonds (distance) P-C4' energy: -41.018 flat angles C4'-P-C4' energy: -53.900 flat angles P-C4'-P energy: -39.438 tors. eta vs tors. theta energy: -77.003 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -810.246841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.246841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.980879 (E_RNA) where: Base-Base interactions energy: -542.432 where: short stacking energy: -239.698 Base-Backbone interact. energy: -0.431 local terms energy: -268.118312 where: bonds (distance) C4'-P energy: -45.064 bonds (distance) P-C4' energy: -51.266 flat angles C4'-P-C4' energy: -54.873 flat angles P-C4'-P energy: -37.597 tors. eta vs tors. theta energy: -79.318 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: 3, replica: 6 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -764.360547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.360547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.014549 (E_RNA) where: Base-Base interactions energy: -519.888 where: short stacking energy: -215.846 Base-Backbone interact. energy: -1.304 local terms energy: -244.822204 where: bonds (distance) C4'-P energy: -45.640 bonds (distance) P-C4' energy: -47.528 flat angles C4'-P-C4' energy: -56.168 flat angles P-C4'-P energy: -29.427 tors. eta vs tors. theta energy: -66.059 Dist. restrs. and SS energy: 1.654 (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: 5 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -769.182542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.182542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.584874 (E_RNA) where: Base-Base interactions energy: -524.398 where: short stacking energy: -229.200 Base-Backbone interact. energy: -1.525 local terms energy: -244.662265 where: bonds (distance) C4'-P energy: -43.037 bonds (distance) P-C4' energy: -43.533 flat angles C4'-P-C4' energy: -49.496 flat angles P-C4'-P energy: -34.946 tors. eta vs tors. theta energy: -73.650 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: 5, replica: 1 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -689.971585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.971585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.795338 (E_RNA) where: Base-Base interactions energy: -471.275 where: short stacking energy: -199.751 Base-Backbone interact. energy: -0.185 local terms energy: -219.335487 where: bonds (distance) C4'-P energy: -37.064 bonds (distance) P-C4' energy: -47.146 flat angles C4'-P-C4' energy: -44.330 flat angles P-C4'-P energy: -33.206 tors. eta vs tors. theta energy: -57.590 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -642.582487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.582487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.206699 (E_RNA) where: Base-Base interactions energy: -424.479 where: short stacking energy: -170.531 Base-Backbone interact. energy: -0.710 local terms energy: -218.017888 where: bonds (distance) C4'-P energy: -38.108 bonds (distance) P-C4' energy: -50.109 flat angles C4'-P-C4' energy: -47.044 flat angles P-C4'-P energy: -36.179 tors. eta vs tors. theta energy: -46.577 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -633.135806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.135806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.299382 (E_RNA) where: Base-Base interactions energy: -428.066 where: short stacking energy: -182.541 Base-Backbone interact. energy: -0.931 local terms energy: -206.303192 where: bonds (distance) C4'-P energy: -25.881 bonds (distance) P-C4' energy: -46.842 flat angles C4'-P-C4' energy: -40.667 flat angles P-C4'-P energy: -37.489 tors. eta vs tors. theta energy: -55.425 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: 8, replica: 4 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -604.692485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.692485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.981221 (E_RNA) where: Base-Base interactions energy: -421.427 where: short stacking energy: -180.291 Base-Backbone interact. energy: -0.245 local terms energy: -187.308370 where: bonds (distance) C4'-P energy: -34.400 bonds (distance) P-C4' energy: -31.239 flat angles C4'-P-C4' energy: -45.212 flat angles P-C4'-P energy: -27.173 tors. eta vs tors. theta energy: -49.285 Dist. restrs. and SS energy: 4.289 (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: 8 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -574.769545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.769545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.948855 (E_RNA) where: Base-Base interactions energy: -385.069 where: short stacking energy: -160.422 Base-Backbone interact. energy: 2.912 local terms energy: -194.791729 where: bonds (distance) C4'-P energy: -42.128 bonds (distance) P-C4' energy: -38.087 flat angles C4'-P-C4' energy: -38.456 flat angles P-C4'-P energy: -29.426 tors. eta vs tors. theta energy: -46.694 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: 10, replica: 2 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -555.244771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.244771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.365382 (E_RNA) where: Base-Base interactions energy: -387.192 where: short stacking energy: -159.214 Base-Backbone interact. energy: 1.632 local terms energy: -170.805159 where: bonds (distance) C4'-P energy: -28.823 bonds (distance) P-C4' energy: -32.810 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -26.631 tors. eta vs tors. theta energy: -49.283 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: 1, replica: 7 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -823.454051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.454051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.077313 (E_RNA) where: Base-Base interactions energy: -572.224 where: short stacking energy: -245.037 Base-Backbone interact. energy: -0.509 local terms energy: -252.344177 where: bonds (distance) C4'-P energy: -46.908 bonds (distance) P-C4' energy: -43.360 flat angles C4'-P-C4' energy: -57.943 flat angles P-C4'-P energy: -28.290 tors. eta vs tors. theta energy: -75.843 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: 2, replica: 9 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -799.095871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.095871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.932794 (E_RNA) where: Base-Base interactions energy: -542.822 where: short stacking energy: -243.140 Base-Backbone interact. energy: -0.024 local terms energy: -257.086836 where: bonds (distance) C4'-P energy: -43.973 bonds (distance) P-C4' energy: -48.201 flat angles C4'-P-C4' energy: -49.282 flat angles P-C4'-P energy: -40.752 tors. eta vs tors. theta energy: -74.879 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: 3, replica: 6 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -786.742215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.742215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.047911 (E_RNA) where: Base-Base interactions energy: -541.289 where: short stacking energy: -222.290 Base-Backbone interact. energy: -0.650 local terms energy: -246.109353 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -53.901 flat angles C4'-P-C4' energy: -53.735 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -73.921 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: 4, replica: 5 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -772.455743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.455743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.261256 (E_RNA) where: Base-Base interactions energy: -528.105 where: short stacking energy: -221.610 Base-Backbone interact. energy: 1.635 local terms energy: -248.791333 where: bonds (distance) C4'-P energy: -41.102 bonds (distance) P-C4' energy: -53.354 flat angles C4'-P-C4' energy: -50.768 flat angles P-C4'-P energy: -30.314 tors. eta vs tors. theta energy: -73.254 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: 1 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -691.331439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.331439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.131049 (E_RNA) where: Base-Base interactions energy: -447.855 where: short stacking energy: -192.123 Base-Backbone interact. energy: -2.192 local terms energy: -243.083845 where: bonds (distance) C4'-P energy: -50.333 bonds (distance) P-C4' energy: -47.183 flat angles C4'-P-C4' energy: -48.682 flat angles P-C4'-P energy: -33.872 tors. eta vs tors. theta energy: -63.014 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: 6, replica: 3 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -667.447830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.447830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.156877 (E_RNA) where: Base-Base interactions energy: -451.535 where: short stacking energy: -185.956 Base-Backbone interact. energy: -0.121 local terms energy: -216.501498 where: bonds (distance) C4'-P energy: -34.982 bonds (distance) P-C4' energy: -39.345 flat angles C4'-P-C4' energy: -45.670 flat angles P-C4'-P energy: -36.051 tors. eta vs tors. theta energy: -60.454 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -604.035335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.035335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.309710 (E_RNA) where: Base-Base interactions energy: -406.176 where: short stacking energy: -171.662 Base-Backbone interact. energy: -0.242 local terms energy: -198.891347 where: bonds (distance) C4'-P energy: -45.749 bonds (distance) P-C4' energy: -44.380 flat angles C4'-P-C4' energy: -36.281 flat angles P-C4'-P energy: -26.385 tors. eta vs tors. theta energy: -46.096 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: 8, replica: 10 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -599.753743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.753743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.761214 (E_RNA) where: Base-Base interactions energy: -403.877 where: short stacking energy: -159.477 Base-Backbone interact. energy: 1.208 local terms energy: -198.092334 where: bonds (distance) C4'-P energy: -41.231 bonds (distance) P-C4' energy: -34.900 flat angles C4'-P-C4' energy: -43.695 flat angles P-C4'-P energy: -28.056 tors. eta vs tors. theta energy: -50.210 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: 9, replica: 8 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -605.523986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.523986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.369463 (E_RNA) where: Base-Base interactions energy: -407.124 where: short stacking energy: -175.600 Base-Backbone interact. energy: -0.726 local terms energy: -198.518810 where: bonds (distance) C4'-P energy: -34.216 bonds (distance) P-C4' energy: -39.297 flat angles C4'-P-C4' energy: -46.200 flat angles P-C4'-P energy: -29.824 tors. eta vs tors. theta energy: -48.981 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: 10, replica: 2 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -576.862855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.862855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.755579 (E_RNA) where: Base-Base interactions energy: -410.957 where: short stacking energy: -181.037 Base-Backbone interact. energy: -1.735 local terms energy: -165.063800 where: bonds (distance) C4'-P energy: -31.791 bonds (distance) P-C4' energy: -31.811 flat angles C4'-P-C4' energy: -41.324 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -42.625 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -817.242087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.242087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.195128 (E_RNA) where: Base-Base interactions energy: -561.022 where: short stacking energy: -238.337 Base-Backbone interact. energy: -1.145 local terms energy: -257.028798 where: bonds (distance) C4'-P energy: -45.722 bonds (distance) P-C4' energy: -47.201 flat angles C4'-P-C4' energy: -58.283 flat angles P-C4'-P energy: -26.941 tors. eta vs tors. theta energy: -78.882 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: 2, replica: 9 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -812.975921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.975921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.395943 (E_RNA) where: Base-Base interactions energy: -555.093 where: short stacking energy: -234.790 Base-Backbone interact. energy: -0.009 local terms energy: -259.293800 where: bonds (distance) C4'-P energy: -47.512 bonds (distance) P-C4' energy: -44.778 flat angles C4'-P-C4' energy: -51.933 flat angles P-C4'-P energy: -38.736 tors. eta vs tors. theta energy: -76.334 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: 3, replica: 6 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -781.962869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.962869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.341145 (E_RNA) where: Base-Base interactions energy: -542.130 where: short stacking energy: -239.512 Base-Backbone interact. energy: -1.162 local terms energy: -239.049664 where: bonds (distance) C4'-P energy: -45.164 bonds (distance) P-C4' energy: -41.148 flat angles C4'-P-C4' energy: -49.581 flat angles P-C4'-P energy: -30.682 tors. eta vs tors. theta energy: -72.474 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -698.480163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.480163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.877433 (E_RNA) where: Base-Base interactions energy: -461.097 where: short stacking energy: -203.117 Base-Backbone interact. energy: -0.970 local terms energy: -237.810199 where: bonds (distance) C4'-P energy: -45.358 bonds (distance) P-C4' energy: -43.630 flat angles C4'-P-C4' energy: -53.727 flat angles P-C4'-P energy: -33.028 tors. eta vs tors. theta energy: -62.068 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: 5, replica: 5 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -746.438826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.438826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.562865 (E_RNA) where: Base-Base interactions energy: -506.725 where: short stacking energy: -230.296 Base-Backbone interact. energy: -0.686 local terms energy: -240.151977 where: bonds (distance) C4'-P energy: -46.148 bonds (distance) P-C4' energy: -34.709 flat angles C4'-P-C4' energy: -46.314 flat angles P-C4'-P energy: -42.722 tors. eta vs tors. theta energy: -70.260 Dist. restrs. and SS energy: 1.124 (S_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: -645.083460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.083460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.166113 (E_RNA) where: Base-Base interactions energy: -415.127 where: short stacking energy: -183.653 Base-Backbone interact. energy: -0.703 local terms energy: -232.335453 where: bonds (distance) C4'-P energy: -36.896 bonds (distance) P-C4' energy: -43.756 flat angles C4'-P-C4' energy: -48.930 flat angles P-C4'-P energy: -39.114 tors. eta vs tors. theta energy: -63.641 Dist. restrs. and SS energy: 3.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -662.643919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.643919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.465452 (E_RNA) where: Base-Base interactions energy: -456.179 where: short stacking energy: -189.184 Base-Backbone interact. energy: -0.406 local terms energy: -208.880406 where: bonds (distance) C4'-P energy: -45.574 bonds (distance) P-C4' energy: -39.968 flat angles C4'-P-C4' energy: -44.012 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -53.576 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: 465 Temperature: 1.250000 Total energy: -599.734761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.734761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.277247 (E_RNA) where: Base-Base interactions energy: -403.557 where: short stacking energy: -177.415 Base-Backbone interact. energy: -1.514 local terms energy: -196.206120 where: bonds (distance) C4'-P energy: -44.998 bonds (distance) P-C4' energy: -36.421 flat angles C4'-P-C4' energy: -48.804 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -44.506 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: 9, replica: 10 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -578.077300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.077300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.013790 (E_RNA) where: Base-Base interactions energy: -397.047 where: short stacking energy: -177.764 Base-Backbone interact. energy: -1.436 local terms energy: -183.530349 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -34.440 flat angles C4'-P-C4' energy: -44.822 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -55.988 Dist. restrs. and SS energy: 3.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -568.500273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.500273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.158925 (E_RNA) where: Base-Base interactions energy: -386.077 where: short stacking energy: -164.859 Base-Backbone interact. energy: -1.391 local terms energy: -182.690504 where: bonds (distance) C4'-P energy: -39.924 bonds (distance) P-C4' energy: -38.964 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -32.385 tors. eta vs tors. theta energy: -38.755 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: 1, replica: 7 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -811.116233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.116233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.496336 (E_RNA) where: Base-Base interactions energy: -558.240 where: short stacking energy: -232.432 Base-Backbone interact. energy: -1.234 local terms energy: -253.022259 where: bonds (distance) C4'-P energy: -41.759 bonds (distance) P-C4' energy: -48.971 flat angles C4'-P-C4' energy: -52.829 flat angles P-C4'-P energy: -33.191 tors. eta vs tors. theta energy: -76.273 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: 2, replica: 9 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -808.914388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.914388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.606330 (E_RNA) where: Base-Base interactions energy: -559.054 where: short stacking energy: -244.246 Base-Backbone interact. energy: -0.635 local terms energy: -249.916837 where: bonds (distance) C4'-P energy: -45.178 bonds (distance) P-C4' energy: -50.358 flat angles C4'-P-C4' energy: -50.157 flat angles P-C4'-P energy: -32.660 tors. eta vs tors. theta energy: -71.563 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -770.236772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.236772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.772061 (E_RNA) where: Base-Base interactions energy: -524.705 where: short stacking energy: -225.157 Base-Backbone interact. energy: -1.771 local terms energy: -246.295757 where: bonds (distance) C4'-P energy: -42.148 bonds (distance) P-C4' energy: -49.594 flat angles C4'-P-C4' energy: -53.334 flat angles P-C4'-P energy: -36.145 tors. eta vs tors. theta energy: -65.075 Dist. restrs. and SS energy: 2.535 (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: 1 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -694.147555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.147555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.501693 (E_RNA) where: Base-Base interactions energy: -460.842 where: short stacking energy: -204.818 Base-Backbone interact. energy: -0.190 local terms energy: -234.469115 where: bonds (distance) C4'-P energy: -48.817 bonds (distance) P-C4' energy: -37.770 flat angles C4'-P-C4' energy: -53.067 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -70.511 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: 5, replica: 5 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -739.442752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.442752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.779881 (E_RNA) where: Base-Base interactions energy: -512.584 where: short stacking energy: -220.324 Base-Backbone interact. energy: -1.199 local terms energy: -226.997098 where: bonds (distance) C4'-P energy: -37.885 bonds (distance) P-C4' energy: -44.605 flat angles C4'-P-C4' energy: -48.283 flat angles P-C4'-P energy: -28.887 tors. eta vs tors. theta energy: -67.336 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: 6, replica: 4 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -663.505445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.505445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.609188 (E_RNA) where: Base-Base interactions energy: -438.682 where: short stacking energy: -181.849 Base-Backbone interact. energy: -0.128 local terms energy: -225.799211 where: bonds (distance) C4'-P energy: -47.326 bonds (distance) P-C4' energy: -43.878 flat angles C4'-P-C4' energy: -51.057 flat angles P-C4'-P energy: -26.943 tors. eta vs tors. theta energy: -56.596 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: 3 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -640.991361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.991361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.770848 (E_RNA) where: Base-Base interactions energy: -431.147 where: short stacking energy: -188.026 Base-Backbone interact. energy: 0.188 local terms energy: -210.811356 where: bonds (distance) C4'-P energy: -45.063 bonds (distance) P-C4' energy: -40.830 flat angles C4'-P-C4' energy: -44.722 flat angles P-C4'-P energy: -28.351 tors. eta vs tors. theta energy: -51.845 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: 8 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -602.760681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.760681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.105236 (E_RNA) where: Base-Base interactions energy: -393.499 where: short stacking energy: -165.494 Base-Backbone interact. energy: -0.366 local terms energy: -210.239527 where: bonds (distance) C4'-P energy: -39.253 bonds (distance) P-C4' energy: -46.975 flat angles C4'-P-C4' energy: -49.058 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -51.252 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: 9, replica: 2 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -558.593564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.593564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.715600 (E_RNA) where: Base-Base interactions energy: -383.054 where: short stacking energy: -145.562 Base-Backbone interact. energy: -0.545 local terms energy: -175.116470 where: bonds (distance) C4'-P energy: -35.460 bonds (distance) P-C4' energy: -39.641 flat angles C4'-P-C4' energy: -37.893 flat angles P-C4'-P energy: -32.291 tors. eta vs tors. theta energy: -29.831 Dist. restrs. and SS energy: 0.122 (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: 10 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -576.235455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.235455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.659511 (E_RNA) where: Base-Base interactions energy: -396.740 where: short stacking energy: -175.568 Base-Backbone interact. energy: -1.103 local terms energy: -181.817379 where: bonds (distance) C4'-P energy: -32.554 bonds (distance) P-C4' energy: -34.413 flat angles C4'-P-C4' energy: -37.195 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -52.090 Dist. restrs. and SS energy: 3.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -813.444661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.444661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.000932 (E_RNA) where: Base-Base interactions energy: -558.415 where: short stacking energy: -253.921 Base-Backbone interact. energy: -0.669 local terms energy: -254.917342 where: bonds (distance) C4'-P energy: -49.684 bonds (distance) P-C4' energy: -45.964 flat angles C4'-P-C4' energy: -52.755 flat angles P-C4'-P energy: -30.798 tors. eta vs tors. theta energy: -75.715 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: 9 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -803.743870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.743870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.155941 (E_RNA) where: Base-Base interactions energy: -557.146 where: short stacking energy: -232.738 Base-Backbone interact. energy: -0.302 local terms energy: -246.708220 where: bonds (distance) C4'-P energy: -42.104 bonds (distance) P-C4' energy: -45.514 flat angles C4'-P-C4' energy: -45.237 flat angles P-C4'-P energy: -37.324 tors. eta vs tors. theta energy: -76.529 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -771.649136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.649136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.222858 (E_RNA) where: Base-Base interactions energy: -522.890 where: short stacking energy: -195.847 Base-Backbone interact. energy: -1.823 local terms energy: -248.509842 where: bonds (distance) C4'-P energy: -44.941 bonds (distance) P-C4' energy: -51.653 flat angles C4'-P-C4' energy: -53.394 flat angles P-C4'-P energy: -34.391 tors. eta vs tors. theta energy: -64.131 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: 4, replica: 5 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -751.115853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.115853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.658103 (E_RNA) where: Base-Base interactions energy: -510.810 where: short stacking energy: -211.029 Base-Backbone interact. energy: -0.516 local terms energy: -242.332560 where: bonds (distance) C4'-P energy: -43.824 bonds (distance) P-C4' energy: -46.454 flat angles C4'-P-C4' energy: -53.928 flat angles P-C4'-P energy: -37.386 tors. eta vs tors. theta energy: -60.740 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: 5, replica: 1 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -682.816945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.816945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.687354 (E_RNA) where: Base-Base interactions energy: -446.967 where: short stacking energy: -205.688 Base-Backbone interact. energy: -0.146 local terms energy: -238.573801 where: bonds (distance) C4'-P energy: -47.893 bonds (distance) P-C4' energy: -45.250 flat angles C4'-P-C4' energy: -50.665 flat angles P-C4'-P energy: -35.255 tors. eta vs tors. theta energy: -59.510 Dist. restrs. and SS energy: 2.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -673.983703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.983703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.694211 (E_RNA) where: Base-Base interactions energy: -469.136 where: short stacking energy: -201.463 Base-Backbone interact. energy: -1.114 local terms energy: -204.444168 where: bonds (distance) C4'-P energy: -29.786 bonds (distance) P-C4' energy: -41.536 flat angles C4'-P-C4' energy: -42.980 flat angles P-C4'-P energy: -35.456 tors. eta vs tors. theta energy: -54.686 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: 3 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -636.281414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.281414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.955696 (E_RNA) where: Base-Base interactions energy: -425.360 where: short stacking energy: -169.719 Base-Backbone interact. energy: -1.288 local terms energy: -210.307638 where: bonds (distance) C4'-P energy: -39.372 bonds (distance) P-C4' energy: -45.548 flat angles C4'-P-C4' energy: -43.908 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -57.053 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: 2 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -604.653086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.653086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.342868 (E_RNA) where: Base-Base interactions energy: -434.405 where: short stacking energy: -187.448 Base-Backbone interact. energy: -0.472 local terms energy: -172.465696 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -34.586 flat angles C4'-P-C4' energy: -38.303 flat angles P-C4'-P energy: -30.226 tors. eta vs tors. theta energy: -44.405 Dist. restrs. and SS energy: 2.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -595.480795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.480795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.351245 (E_RNA) where: Base-Base interactions energy: -404.710 where: short stacking energy: -169.939 Base-Backbone interact. energy: -1.217 local terms energy: -192.424358 where: bonds (distance) C4'-P energy: -37.801 bonds (distance) P-C4' energy: -35.057 flat angles C4'-P-C4' energy: -47.501 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -53.454 Dist. restrs. and SS energy: 2.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -583.012456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.012456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.946908 (E_RNA) where: Base-Base interactions energy: -367.832 where: short stacking energy: -165.266 Base-Backbone interact. energy: -0.013 local terms energy: -216.101458 where: bonds (distance) C4'-P energy: -49.929 bonds (distance) P-C4' energy: -44.679 flat angles C4'-P-C4' energy: -41.084 flat angles P-C4'-P energy: -31.473 tors. eta vs tors. theta energy: -48.936 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -822.870781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.870781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.918797 (E_RNA) where: Base-Base interactions energy: -553.820 where: short stacking energy: -248.095 Base-Backbone interact. energy: -1.423 local terms energy: -268.675924 where: bonds (distance) C4'-P energy: -48.107 bonds (distance) P-C4' energy: -50.828 flat angles C4'-P-C4' energy: -57.957 flat angles P-C4'-P energy: -36.094 tors. eta vs tors. theta energy: -75.690 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: 2, replica: 9 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -810.122995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.122995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.813166 (E_RNA) where: Base-Base interactions energy: -559.686 where: short stacking energy: -228.928 Base-Backbone interact. energy: -0.110 local terms energy: -252.017253 where: bonds (distance) C4'-P energy: -48.529 bonds (distance) P-C4' energy: -42.504 flat angles C4'-P-C4' energy: -51.937 flat angles P-C4'-P energy: -33.483 tors. eta vs tors. theta energy: -75.565 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: 3, replica: 6 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -774.594742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.594742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.244627 (E_RNA) where: Base-Base interactions energy: -539.447 where: short stacking energy: -230.502 Base-Backbone interact. energy: -0.727 local terms energy: -236.070221 where: bonds (distance) C4'-P energy: -36.511 bonds (distance) P-C4' energy: -43.740 flat angles C4'-P-C4' energy: -46.466 flat angles P-C4'-P energy: -38.124 tors. eta vs tors. theta energy: -71.230 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: 5 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -756.313826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.313826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.054917 (E_RNA) where: Base-Base interactions energy: -520.197 where: short stacking energy: -209.622 Base-Backbone interact. energy: -0.174 local terms energy: -237.684011 where: bonds (distance) C4'-P energy: -44.619 bonds (distance) P-C4' energy: -42.705 flat angles C4'-P-C4' energy: -43.797 flat angles P-C4'-P energy: -40.512 tors. eta vs tors. theta energy: -66.050 Dist. restrs. and SS energy: 1.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -677.787200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.787200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.286614 (E_RNA) where: Base-Base interactions energy: -457.008 where: short stacking energy: -180.082 Base-Backbone interact. energy: -4.406 local terms energy: -217.872621 where: bonds (distance) C4'-P energy: -37.273 bonds (distance) P-C4' energy: -46.350 flat angles C4'-P-C4' energy: -43.099 flat angles P-C4'-P energy: -36.543 tors. eta vs tors. theta energy: -54.607 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: 1 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -651.981281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.981281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.931123 (E_RNA) where: Base-Base interactions energy: -432.353 where: short stacking energy: -196.737 Base-Backbone interact. energy: 1.732 local terms energy: -222.309853 where: bonds (distance) C4'-P energy: -36.413 bonds (distance) P-C4' energy: -46.639 flat angles C4'-P-C4' energy: -49.139 flat angles P-C4'-P energy: -30.908 tors. eta vs tors. theta energy: -59.211 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: 7, replica: 2 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -613.474158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.474158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.620598 (E_RNA) where: Base-Base interactions energy: -409.266 where: short stacking energy: -180.339 Base-Backbone interact. energy: 0.175 local terms energy: -205.528712 where: bonds (distance) C4'-P energy: -46.015 bonds (distance) P-C4' energy: -40.186 flat angles C4'-P-C4' energy: -47.100 flat angles P-C4'-P energy: -27.203 tors. eta vs tors. theta energy: -45.024 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: 3 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -612.497570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.497570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.084406 (E_RNA) where: Base-Base interactions energy: -405.874 where: short stacking energy: -168.986 Base-Backbone interact. energy: -1.191 local terms energy: -207.018778 where: bonds (distance) C4'-P energy: -34.969 bonds (distance) P-C4' energy: -43.957 flat angles C4'-P-C4' energy: -45.958 flat angles P-C4'-P energy: -33.570 tors. eta vs tors. theta energy: -48.566 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: 9, replica: 10 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -601.091597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.091597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.440595 (E_RNA) where: Base-Base interactions energy: -386.788 where: short stacking energy: -162.138 Base-Backbone interact. energy: -0.393 local terms energy: -217.259643 where: bonds (distance) C4'-P energy: -42.093 bonds (distance) P-C4' energy: -45.842 flat angles C4'-P-C4' energy: -48.967 flat angles P-C4'-P energy: -30.670 tors. eta vs tors. theta energy: -49.689 Dist. restrs. and SS energy: 3.349 (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: 8 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -580.983528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.983528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.439428 (E_RNA) where: Base-Base interactions energy: -398.173 where: short stacking energy: -161.228 Base-Backbone interact. energy: 2.423 local terms energy: -186.689339 where: bonds (distance) C4'-P energy: -44.765 bonds (distance) P-C4' energy: -40.435 flat angles C4'-P-C4' energy: -37.236 flat angles P-C4'-P energy: -29.617 tors. eta vs tors. theta energy: -34.637 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: 1, replica: 7 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -819.442643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.442643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.818085 (E_RNA) where: Base-Base interactions energy: -544.262 where: short stacking energy: -236.170 Base-Backbone interact. energy: -1.520 local terms energy: -274.036160 where: bonds (distance) C4'-P energy: -51.569 bonds (distance) P-C4' energy: -48.838 flat angles C4'-P-C4' energy: -59.227 flat angles P-C4'-P energy: -38.529 tors. eta vs tors. theta energy: -75.873 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: 2, replica: 6 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -797.497792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.497792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.490492 (E_RNA) where: Base-Base interactions energy: -537.708 where: short stacking energy: -229.006 Base-Backbone interact. energy: -0.519 local terms energy: -260.263814 where: bonds (distance) C4'-P energy: -46.578 bonds (distance) P-C4' energy: -51.098 flat angles C4'-P-C4' energy: -52.179 flat angles P-C4'-P energy: -37.971 tors. eta vs tors. theta energy: -72.438 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -786.268073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.268073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.062915 (E_RNA) where: Base-Base interactions energy: -531.344 where: short stacking energy: -213.972 Base-Backbone interact. energy: -0.604 local terms energy: -256.114181 where: bonds (distance) C4'-P energy: -48.930 bonds (distance) P-C4' energy: -48.099 flat angles C4'-P-C4' energy: -50.132 flat angles P-C4'-P energy: -40.727 tors. eta vs tors. theta energy: -68.227 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: 5 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -759.277491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.277491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.513188 (E_RNA) where: Base-Base interactions energy: -536.793 where: short stacking energy: -216.762 Base-Backbone interact. energy: 0.433 local terms energy: -224.153029 where: bonds (distance) C4'-P energy: -32.091 bonds (distance) P-C4' energy: -49.481 flat angles C4'-P-C4' energy: -42.921 flat angles P-C4'-P energy: -32.620 tors. eta vs tors. theta energy: -67.039 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: 5, replica: 4 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -703.064921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.064921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.798514 (E_RNA) where: Base-Base interactions energy: -475.755 where: short stacking energy: -211.874 Base-Backbone interact. energy: -0.097 local terms energy: -227.946256 where: bonds (distance) C4'-P energy: -40.845 bonds (distance) P-C4' energy: -50.198 flat angles C4'-P-C4' energy: -43.819 flat angles P-C4'-P energy: -29.926 tors. eta vs tors. theta energy: -63.159 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -657.422625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.422625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.749503 (E_RNA) where: Base-Base interactions energy: -429.433 where: short stacking energy: -210.251 Base-Backbone interact. energy: -0.670 local terms energy: -230.646684 where: bonds (distance) C4'-P energy: -39.828 bonds (distance) P-C4' energy: -43.752 flat angles C4'-P-C4' energy: -50.076 flat angles P-C4'-P energy: -32.214 tors. eta vs tors. theta energy: -64.777 Dist. restrs. and SS energy: 3.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -605.322417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.322417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.892761 (E_RNA) where: Base-Base interactions energy: -408.266 where: short stacking energy: -166.525 Base-Backbone interact. energy: -1.118 local terms energy: -196.509413 where: bonds (distance) C4'-P energy: -24.830 bonds (distance) P-C4' energy: -42.147 flat angles C4'-P-C4' energy: -48.901 flat angles P-C4'-P energy: -31.831 tors. eta vs tors. theta energy: -48.801 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: 8, replica: 3 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -617.465259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.465259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.857766 (E_RNA) where: Base-Base interactions energy: -403.135 where: short stacking energy: -173.049 Base-Backbone interact. energy: -1.655 local terms energy: -215.067409 where: bonds (distance) C4'-P energy: -47.343 bonds (distance) P-C4' energy: -45.428 flat angles C4'-P-C4' energy: -45.150 flat angles P-C4'-P energy: -27.138 tors. eta vs tors. theta energy: -50.009 Dist. restrs. and SS energy: 2.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -603.045636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.045636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.678603 (E_RNA) where: Base-Base interactions energy: -401.939 where: short stacking energy: -168.003 Base-Backbone interact. energy: 1.154 local terms energy: -203.892879 where: bonds (distance) C4'-P energy: -37.969 bonds (distance) P-C4' energy: -41.609 flat angles C4'-P-C4' energy: -49.179 flat angles P-C4'-P energy: -27.335 tors. eta vs tors. theta energy: -47.802 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: 8 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -591.252482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.252482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.889807 (E_RNA) where: Base-Base interactions energy: -387.791 where: short stacking energy: -167.192 Base-Backbone interact. energy: -0.855 local terms energy: -204.244772 where: bonds (distance) C4'-P energy: -47.013 bonds (distance) P-C4' energy: -35.012 flat angles C4'-P-C4' energy: -42.495 flat angles P-C4'-P energy: -31.354 tors. eta vs tors. theta energy: -48.371 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: 1, replica: 7 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -828.734296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.734296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.316002 (E_RNA) where: Base-Base interactions energy: -576.014 where: short stacking energy: -246.535 Base-Backbone interact. energy: -0.862 local terms energy: -253.440405 where: bonds (distance) C4'-P energy: -36.863 bonds (distance) P-C4' energy: -53.343 flat angles C4'-P-C4' energy: -54.554 flat angles P-C4'-P energy: -32.620 tors. eta vs tors. theta energy: -76.060 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: 2, replica: 6 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -780.636662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.636662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.347876 (E_RNA) where: Base-Base interactions energy: -532.838 where: short stacking energy: -222.705 Base-Backbone interact. energy: -0.645 local terms energy: -247.864613 where: bonds (distance) C4'-P energy: -39.917 bonds (distance) P-C4' energy: -51.640 flat angles C4'-P-C4' energy: -47.452 flat angles P-C4'-P energy: -37.633 tors. eta vs tors. theta energy: -71.223 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: 3, replica: 9 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -787.851195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.851195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.830112 (E_RNA) where: Base-Base interactions energy: -534.027 where: short stacking energy: -231.784 Base-Backbone interact. energy: -1.247 local terms energy: -254.555985 where: bonds (distance) C4'-P energy: -46.479 bonds (distance) P-C4' energy: -52.353 flat angles C4'-P-C4' energy: -46.346 flat angles P-C4'-P energy: -30.876 tors. eta vs tors. theta energy: -78.501 Dist. restrs. and SS energy: 1.979 (S_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: 470 Temperature: 1.050000 Total energy: -754.464219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.464219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.352698 (E_RNA) where: Base-Base interactions energy: -518.507 where: short stacking energy: -217.399 Base-Backbone interact. energy: -0.354 local terms energy: -238.491149 where: bonds (distance) C4'-P energy: -45.256 bonds (distance) P-C4' energy: -50.620 flat angles C4'-P-C4' energy: -48.363 flat angles P-C4'-P energy: -28.888 tors. eta vs tors. theta energy: -65.363 Dist. restrs. and SS energy: 2.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -677.228235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.228235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.379186 (E_RNA) where: Base-Base interactions energy: -472.438 where: short stacking energy: -201.273 Base-Backbone interact. energy: -1.547 local terms energy: -204.394216 where: bonds (distance) C4'-P energy: -32.933 bonds (distance) P-C4' energy: -40.256 flat angles C4'-P-C4' energy: -52.783 flat angles P-C4'-P energy: -26.445 tors. eta vs tors. theta energy: -51.977 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: 4 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -642.364876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.364876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.065850 (E_RNA) where: Base-Base interactions energy: -428.184 where: short stacking energy: -180.390 Base-Backbone interact. energy: 0.631 local terms energy: -216.513350 where: bonds (distance) C4'-P energy: -43.535 bonds (distance) P-C4' energy: -45.958 flat angles C4'-P-C4' energy: -47.220 flat angles P-C4'-P energy: -26.954 tors. eta vs tors. theta energy: -52.846 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -636.777305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.777305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.449271 (E_RNA) where: Base-Base interactions energy: -430.357 where: short stacking energy: -191.800 Base-Backbone interact. energy: -0.620 local terms energy: -207.471933 where: bonds (distance) C4'-P energy: -42.315 bonds (distance) P-C4' energy: -40.276 flat angles C4'-P-C4' energy: -49.356 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -53.863 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: 2 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -611.839163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.839163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.649175 (E_RNA) where: Base-Base interactions energy: -411.038 where: short stacking energy: -187.466 Base-Backbone interact. energy: -0.898 local terms energy: -200.713216 where: bonds (distance) C4'-P energy: -34.544 bonds (distance) P-C4' energy: -38.051 flat angles C4'-P-C4' energy: -45.090 flat angles P-C4'-P energy: -28.807 tors. eta vs tors. theta energy: -54.222 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: 10 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -614.975024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.975024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.769951 (E_RNA) where: Base-Base interactions energy: -415.680 where: short stacking energy: -177.224 Base-Backbone interact. energy: 0.846 local terms energy: -201.935598 where: bonds (distance) C4'-P energy: -38.449 bonds (distance) P-C4' energy: -42.880 flat angles C4'-P-C4' energy: -44.148 flat angles P-C4'-P energy: -34.027 tors. eta vs tors. theta energy: -42.432 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: 10, replica: 8 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -577.245723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.245723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.298259 (E_RNA) where: Base-Base interactions energy: -408.181 where: short stacking energy: -173.612 Base-Backbone interact. energy: 5.473 local terms energy: -177.590490 where: bonds (distance) C4'-P energy: -37.169 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -39.162 flat angles P-C4'-P energy: -20.947 tors. eta vs tors. theta energy: -48.775 Dist. restrs. and SS energy: 3.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -826.379841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.379841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.838824 (E_RNA) where: Base-Base interactions energy: -566.577 where: short stacking energy: -246.226 Base-Backbone interact. energy: -0.117 local terms energy: -260.145354 where: bonds (distance) C4'-P energy: -43.351 bonds (distance) P-C4' energy: -44.722 flat angles C4'-P-C4' energy: -54.911 flat angles P-C4'-P energy: -37.365 tors. eta vs tors. theta energy: -79.796 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: 2, replica: 9 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -792.714375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.714375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.584073 (E_RNA) where: Base-Base interactions energy: -536.343 where: short stacking energy: -231.554 Base-Backbone interact. energy: -0.460 local terms energy: -256.781099 where: bonds (distance) C4'-P energy: -47.571 bonds (distance) P-C4' energy: -45.489 flat angles C4'-P-C4' energy: -59.421 flat angles P-C4'-P energy: -32.321 tors. eta vs tors. theta energy: -71.979 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -768.294459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.294459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.792270 (E_RNA) where: Base-Base interactions energy: -516.011 where: short stacking energy: -230.334 Base-Backbone interact. energy: -0.352 local terms energy: -253.429321 where: bonds (distance) C4'-P energy: -44.047 bonds (distance) P-C4' energy: -40.494 flat angles C4'-P-C4' energy: -55.073 flat angles P-C4'-P energy: -40.298 tors. eta vs tors. theta energy: -73.518 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: 5 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -783.214212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.214212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.631214 (E_RNA) where: Base-Base interactions energy: -532.874 where: short stacking energy: -219.601 Base-Backbone interact. energy: -2.231 local terms energy: -249.526315 where: bonds (distance) C4'-P energy: -45.802 bonds (distance) P-C4' energy: -48.299 flat angles C4'-P-C4' energy: -49.981 flat angles P-C4'-P energy: -29.521 tors. eta vs tors. theta energy: -75.923 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: 1 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -660.784155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.784155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.236741 (E_RNA) where: Base-Base interactions energy: -435.695 where: short stacking energy: -184.069 Base-Backbone interact. energy: -0.021 local terms energy: -225.520228 where: bonds (distance) C4'-P energy: -36.716 bonds (distance) P-C4' energy: -45.798 flat angles C4'-P-C4' energy: -50.147 flat angles P-C4'-P energy: -37.619 tors. eta vs tors. theta energy: -55.241 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: 6, replica: 3 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -645.320301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.320301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.229545 (E_RNA) where: Base-Base interactions energy: -432.600 where: short stacking energy: -184.799 Base-Backbone interact. energy: -1.791 local terms energy: -211.839332 where: bonds (distance) C4'-P energy: -32.426 bonds (distance) P-C4' energy: -52.676 flat angles C4'-P-C4' energy: -39.619 flat angles P-C4'-P energy: -28.204 tors. eta vs tors. theta energy: -58.914 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: 7, replica: 4 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -615.566063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.566063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.989286 (E_RNA) where: Base-Base interactions energy: -415.521 where: short stacking energy: -167.271 Base-Backbone interact. energy: -1.395 local terms energy: -201.073359 where: bonds (distance) C4'-P energy: -44.636 bonds (distance) P-C4' energy: -41.693 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -33.973 tors. eta vs tors. theta energy: -48.303 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: 8, replica: 10 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -603.129781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.129781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.561778 (E_RNA) where: Base-Base interactions energy: -395.541 where: short stacking energy: -176.718 Base-Backbone interact. energy: 2.839 local terms energy: -211.859971 where: bonds (distance) C4'-P energy: -44.225 bonds (distance) P-C4' energy: -37.506 flat angles C4'-P-C4' energy: -46.785 flat angles P-C4'-P energy: -33.021 tors. eta vs tors. theta energy: -50.322 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: 2 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -587.031030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.031030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.772758 (E_RNA) where: Base-Base interactions energy: -393.278 where: short stacking energy: -158.337 Base-Backbone interact. energy: 1.464 local terms energy: -196.958641 where: bonds (distance) C4'-P energy: -34.479 bonds (distance) P-C4' energy: -42.823 flat angles C4'-P-C4' energy: -43.420 flat angles P-C4'-P energy: -33.515 tors. eta vs tors. theta energy: -42.721 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: 10, replica: 8 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -599.424659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.424659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.471192 (E_RNA) where: Base-Base interactions energy: -410.721 where: short stacking energy: -155.991 Base-Backbone interact. energy: -0.876 local terms energy: -188.874762 where: bonds (distance) C4'-P energy: -30.531 bonds (distance) P-C4' energy: -35.459 flat angles C4'-P-C4' energy: -41.452 flat angles P-C4'-P energy: -29.599 tors. eta vs tors. theta energy: -51.834 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: 1, replica: 9 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -811.834134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.834134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.209460 (E_RNA) where: Base-Base interactions energy: -559.550 where: short stacking energy: -236.946 Base-Backbone interact. energy: -0.938 local terms energy: -252.721421 where: bonds (distance) C4'-P energy: -43.975 bonds (distance) P-C4' energy: -44.096 flat angles C4'-P-C4' energy: -52.287 flat angles P-C4'-P energy: -35.072 tors. eta vs tors. theta energy: -77.291 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: 2, replica: 7 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -827.552911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.552911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.763064 (E_RNA) where: Base-Base interactions energy: -556.622 where: short stacking energy: -246.076 Base-Backbone interact. energy: -0.499 local terms energy: -271.642569 where: bonds (distance) C4'-P energy: -51.423 bonds (distance) P-C4' energy: -51.095 flat angles C4'-P-C4' energy: -49.531 flat angles P-C4'-P energy: -44.386 tors. eta vs tors. theta energy: -75.207 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: 472 Temperature: 1.000000 Total energy: -801.566147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.566147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.673676 (E_RNA) where: Base-Base interactions energy: -567.307 where: short stacking energy: -241.245 Base-Backbone interact. energy: -0.203 local terms energy: -235.163977 where: bonds (distance) C4'-P energy: -45.229 bonds (distance) P-C4' energy: -37.914 flat angles C4'-P-C4' energy: -50.501 flat angles P-C4'-P energy: -28.453 tors. eta vs tors. theta energy: -73.066 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: 4, replica: 6 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -751.243807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.243807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.114524 (E_RNA) where: Base-Base interactions energy: -524.231 where: short stacking energy: -211.090 Base-Backbone interact. energy: -1.361 local terms energy: -226.522520 where: bonds (distance) C4'-P energy: -40.712 bonds (distance) P-C4' energy: -41.400 flat angles C4'-P-C4' energy: -49.062 flat angles P-C4'-P energy: -34.673 tors. eta vs tors. theta energy: -60.675 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: 5, replica: 1 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -682.578802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.578802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.759526 (E_RNA) where: Base-Base interactions energy: -455.104 where: short stacking energy: -203.580 Base-Backbone interact. energy: -0.240 local terms energy: -228.414915 where: bonds (distance) C4'-P energy: -37.518 bonds (distance) P-C4' energy: -44.856 flat angles C4'-P-C4' energy: -54.309 flat angles P-C4'-P energy: -28.763 tors. eta vs tors. theta energy: -62.968 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: 6, replica: 3 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -662.123994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.123994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.915836 (E_RNA) where: Base-Base interactions energy: -441.678 where: short stacking energy: -193.114 Base-Backbone interact. energy: 0.586 local terms energy: -222.824009 where: bonds (distance) C4'-P energy: -40.212 bonds (distance) P-C4' energy: -50.742 flat angles C4'-P-C4' energy: -50.109 flat angles P-C4'-P energy: -30.282 tors. eta vs tors. theta energy: -51.478 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: 7, replica: 10 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -653.267745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.267745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.579235 (E_RNA) where: Base-Base interactions energy: -466.365 where: short stacking energy: -175.281 Base-Backbone interact. energy: 2.128 local terms energy: -190.341935 where: bonds (distance) C4'-P energy: -37.303 bonds (distance) P-C4' energy: -35.381 flat angles C4'-P-C4' energy: -39.792 flat angles P-C4'-P energy: -26.387 tors. eta vs tors. theta energy: -51.479 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: 8, replica: 4 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -624.049450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.049450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.190426 (E_RNA) where: Base-Base interactions energy: -411.720 where: short stacking energy: -180.505 Base-Backbone interact. energy: 0.957 local terms energy: -215.428076 where: bonds (distance) C4'-P energy: -35.334 bonds (distance) P-C4' energy: -40.172 flat angles C4'-P-C4' energy: -41.211 flat angles P-C4'-P energy: -38.553 tors. eta vs tors. theta energy: -60.158 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: 9, replica: 8 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -588.720383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.720383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.261835 (E_RNA) where: Base-Base interactions energy: -394.913 where: short stacking energy: -170.599 Base-Backbone interact. energy: 0.820 local terms energy: -196.169269 where: bonds (distance) C4'-P energy: -33.941 bonds (distance) P-C4' energy: -34.160 flat angles C4'-P-C4' energy: -43.894 flat angles P-C4'-P energy: -31.622 tors. eta vs tors. theta energy: -52.553 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: 10, replica: 2 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -600.832275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.832275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.918480 (E_RNA) where: Base-Base interactions energy: -396.107 where: short stacking energy: -167.698 Base-Backbone interact. energy: -0.693 local terms energy: -205.118042 where: bonds (distance) C4'-P energy: -40.705 bonds (distance) P-C4' energy: -35.899 flat angles C4'-P-C4' energy: -47.090 flat angles P-C4'-P energy: -34.535 tors. eta vs tors. theta energy: -46.888 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: 1, replica: 9 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -812.465065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.465065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.211184 (E_RNA) where: Base-Base interactions energy: -549.773 where: short stacking energy: -239.216 Base-Backbone interact. energy: -0.090 local terms energy: -263.347763 where: bonds (distance) C4'-P energy: -51.955 bonds (distance) P-C4' energy: -45.063 flat angles C4'-P-C4' energy: -50.306 flat angles P-C4'-P energy: -41.255 tors. eta vs tors. theta energy: -74.768 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: 5 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -825.427745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.427745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.349208 (E_RNA) where: Base-Base interactions energy: -569.364 where: short stacking energy: -248.523 Base-Backbone interact. energy: -0.191 local terms energy: -257.794004 where: bonds (distance) C4'-P energy: -32.671 bonds (distance) P-C4' energy: -52.151 flat angles C4'-P-C4' energy: -55.656 flat angles P-C4'-P energy: -34.159 tors. eta vs tors. theta energy: -83.158 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: 3, replica: 7 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -797.594357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.594357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.197265 (E_RNA) where: Base-Base interactions energy: -542.174 where: short stacking energy: -236.810 Base-Backbone interact. energy: -1.162 local terms energy: -255.860918 where: bonds (distance) C4'-P energy: -40.246 bonds (distance) P-C4' energy: -54.267 flat angles C4'-P-C4' energy: -48.995 flat angles P-C4'-P energy: -41.242 tors. eta vs tors. theta energy: -71.111 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: 4, replica: 1 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -673.419169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.419169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.780612 (E_RNA) where: Base-Base interactions energy: -445.917 where: short stacking energy: -189.950 Base-Backbone interact. energy: -0.425 local terms energy: -228.438791 where: bonds (distance) C4'-P energy: -48.178 bonds (distance) P-C4' energy: -47.083 flat angles C4'-P-C4' energy: -43.538 flat angles P-C4'-P energy: -29.864 tors. eta vs tors. theta energy: -59.776 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: 5, replica: 6 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -728.257953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.257953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.801804 (E_RNA) where: Base-Base interactions energy: -499.727 where: short stacking energy: -203.782 Base-Backbone interact. energy: -0.088 local terms energy: -228.986334 where: bonds (distance) C4'-P energy: -32.641 bonds (distance) P-C4' energy: -49.425 flat angles C4'-P-C4' energy: -52.212 flat angles P-C4'-P energy: -35.118 tors. eta vs tors. theta energy: -59.591 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -654.129827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.129827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.866908 (E_RNA) where: Base-Base interactions energy: -449.941 where: short stacking energy: -187.616 Base-Backbone interact. energy: -0.429 local terms energy: -205.496701 where: bonds (distance) C4'-P energy: -31.003 bonds (distance) P-C4' energy: -50.496 flat angles C4'-P-C4' energy: -47.595 flat angles P-C4'-P energy: -28.063 tors. eta vs tors. theta energy: -48.340 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: 7, replica: 3 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -639.444607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.444607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.612857 (E_RNA) where: Base-Base interactions energy: -429.719 where: short stacking energy: -184.622 Base-Backbone interact. energy: -1.364 local terms energy: -209.529837 where: bonds (distance) C4'-P energy: -39.525 bonds (distance) P-C4' energy: -43.001 flat angles C4'-P-C4' energy: -47.392 flat angles P-C4'-P energy: -28.837 tors. eta vs tors. theta energy: -50.775 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: 8, replica: 4 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -626.119990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.119990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.692263 (E_RNA) where: Base-Base interactions energy: -417.753 where: short stacking energy: -187.079 Base-Backbone interact. energy: -0.385 local terms energy: -208.554603 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -43.101 flat angles C4'-P-C4' energy: -46.684 flat angles P-C4'-P energy: -27.969 tors. eta vs tors. theta energy: -63.700 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: 473 Temperature: 1.300000 Total energy: -598.444111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.444111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.338916 (E_RNA) where: Base-Base interactions energy: -384.260 where: short stacking energy: -166.866 Base-Backbone interact. energy: -0.743 local terms energy: -214.335326 where: bonds (distance) C4'-P energy: -45.031 bonds (distance) P-C4' energy: -44.728 flat angles C4'-P-C4' energy: -46.243 flat angles P-C4'-P energy: -29.976 tors. eta vs tors. theta energy: -48.359 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: 2 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -588.398785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.398785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.949651 (E_RNA) where: Base-Base interactions energy: -405.701 where: short stacking energy: -185.519 Base-Backbone interact. energy: 0.427 local terms energy: -185.675846 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -36.915 flat angles C4'-P-C4' energy: -41.414 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -56.381 Dist. restrs. and SS energy: 2.551 (S_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: 474 Temperature: 0.900000 Total energy: -820.055674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.055674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.453612 (E_RNA) where: Base-Base interactions energy: -555.059 where: short stacking energy: -229.611 Base-Backbone interact. energy: -0.783 local terms energy: -265.611535 where: bonds (distance) C4'-P energy: -45.271 bonds (distance) P-C4' energy: -48.934 flat angles C4'-P-C4' energy: -52.704 flat angles P-C4'-P energy: -37.098 tors. eta vs tors. theta energy: -81.604 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: 2, replica: 9 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -785.172752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.172752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.707850 (E_RNA) where: Base-Base interactions energy: -533.637 where: short stacking energy: -236.218 Base-Backbone interact. energy: -0.317 local terms energy: -252.754182 where: bonds (distance) C4'-P energy: -43.998 bonds (distance) P-C4' energy: -47.445 flat angles C4'-P-C4' energy: -56.456 flat angles P-C4'-P energy: -32.903 tors. eta vs tors. theta energy: -71.952 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: 7 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -766.835165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.835165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.161306 (E_RNA) where: Base-Base interactions energy: -534.309 where: short stacking energy: -212.457 Base-Backbone interact. energy: -1.194 local terms energy: -232.658017 where: bonds (distance) C4'-P energy: -40.088 bonds (distance) P-C4' energy: -44.306 flat angles C4'-P-C4' energy: -51.573 flat angles P-C4'-P energy: -32.851 tors. eta vs tors. theta energy: -63.840 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: 4, replica: 1 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -680.859938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.859938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.741075 (E_RNA) where: Base-Base interactions energy: -457.216 where: short stacking energy: -192.944 Base-Backbone interact. energy: -0.959 local terms energy: -223.565931 where: bonds (distance) C4'-P energy: -44.585 bonds (distance) P-C4' energy: -49.467 flat angles C4'-P-C4' energy: -46.839 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -57.182 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: 5, replica: 6 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -687.045382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.045382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.155543 (E_RNA) where: Base-Base interactions energy: -478.440 where: short stacking energy: -203.313 Base-Backbone interact. energy: -0.932 local terms energy: -208.783822 where: bonds (distance) C4'-P energy: -38.886 bonds (distance) P-C4' energy: -42.714 flat angles C4'-P-C4' energy: -40.000 flat angles P-C4'-P energy: -29.585 tors. eta vs tors. theta energy: -57.599 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: 10 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -660.352520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.352520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.014381 (E_RNA) where: Base-Base interactions energy: -445.444 where: short stacking energy: -191.535 Base-Backbone interact. energy: -1.551 local terms energy: -214.019055 where: bonds (distance) C4'-P energy: -48.483 bonds (distance) P-C4' energy: -38.174 flat angles C4'-P-C4' energy: -45.454 flat angles P-C4'-P energy: -32.469 tors. eta vs tors. theta energy: -49.440 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: 7, replica: 4 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -638.354161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.354161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.350140 (E_RNA) where: Base-Base interactions energy: -420.694 where: short stacking energy: -191.936 Base-Backbone interact. energy: -0.534 local terms energy: -218.122280 where: bonds (distance) C4'-P energy: -48.136 bonds (distance) P-C4' energy: -39.107 flat angles C4'-P-C4' energy: -46.563 flat angles P-C4'-P energy: -32.813 tors. eta vs tors. theta energy: -51.504 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -623.706806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.706806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.159327 (E_RNA) where: Base-Base interactions energy: -402.744 where: short stacking energy: -183.204 Base-Backbone interact. energy: -0.610 local terms energy: -220.804772 where: bonds (distance) C4'-P energy: -44.493 bonds (distance) P-C4' energy: -44.601 flat angles C4'-P-C4' energy: -50.763 flat angles P-C4'-P energy: -28.553 tors. eta vs tors. theta energy: -52.394 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -590.964363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.964363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.185299 (E_RNA) where: Base-Base interactions energy: -390.846 where: short stacking energy: -165.938 Base-Backbone interact. energy: -0.643 local terms energy: -200.696712 where: bonds (distance) C4'-P energy: -32.858 bonds (distance) P-C4' energy: -43.312 flat angles C4'-P-C4' energy: -40.585 flat angles P-C4'-P energy: -34.215 tors. eta vs tors. theta energy: -49.727 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: 10, replica: 2 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -582.431712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.431712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.727983 (E_RNA) where: Base-Base interactions energy: -399.691 where: short stacking energy: -165.909 Base-Backbone interact. energy: -2.213 local terms energy: -182.824848 where: bonds (distance) C4'-P energy: -33.977 bonds (distance) P-C4' energy: -42.378 flat angles C4'-P-C4' energy: -43.035 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -43.848 Dist. restrs. and SS energy: 2.296 (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: 5 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -834.192364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.192364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.283091 (E_RNA) where: Base-Base interactions energy: -577.874 where: short stacking energy: -246.651 Base-Backbone interact. energy: 0.602 local terms energy: -258.011783 where: bonds (distance) C4'-P energy: -42.880 bonds (distance) P-C4' energy: -45.520 flat angles C4'-P-C4' energy: -46.420 flat angles P-C4'-P energy: -41.425 tors. eta vs tors. theta energy: -81.767 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: 7 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -796.058859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.058859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.056486 (E_RNA) where: Base-Base interactions energy: -546.358 where: short stacking energy: -235.095 Base-Backbone interact. energy: -0.656 local terms energy: -250.042282 where: bonds (distance) C4'-P energy: -45.097 bonds (distance) P-C4' energy: -52.698 flat angles C4'-P-C4' energy: -48.888 flat angles P-C4'-P energy: -29.577 tors. eta vs tors. theta energy: -73.782 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -803.111455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.111455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.672547 (E_RNA) where: Base-Base interactions energy: -547.559 where: short stacking energy: -238.358 Base-Backbone interact. energy: 0.069 local terms energy: -256.181969 where: bonds (distance) C4'-P energy: -53.130 bonds (distance) P-C4' energy: -45.473 flat angles C4'-P-C4' energy: -49.597 flat angles P-C4'-P energy: -36.750 tors. eta vs tors. theta energy: -71.232 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: 6 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -727.371893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.371893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.550392 (E_RNA) where: Base-Base interactions energy: -503.599 where: short stacking energy: -206.663 Base-Backbone interact. energy: -0.957 local terms energy: -223.994346 where: bonds (distance) C4'-P energy: -45.293 bonds (distance) P-C4' energy: -47.152 flat angles C4'-P-C4' energy: -36.069 flat angles P-C4'-P energy: -35.848 tors. eta vs tors. theta energy: -59.632 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: 1 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -664.586494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.586494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.890623 (E_RNA) where: Base-Base interactions energy: -449.400 where: short stacking energy: -191.599 Base-Backbone interact. energy: -0.043 local terms energy: -215.447724 where: bonds (distance) C4'-P energy: -35.596 bonds (distance) P-C4' energy: -39.656 flat angles C4'-P-C4' energy: -52.881 flat angles P-C4'-P energy: -30.369 tors. eta vs tors. theta energy: -56.946 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: 6, replica: 4 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -637.555507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.555507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.698691 (E_RNA) where: Base-Base interactions energy: -425.946 where: short stacking energy: -172.052 Base-Backbone interact. energy: -0.179 local terms energy: -212.573658 where: bonds (distance) C4'-P energy: -43.285 bonds (distance) P-C4' energy: -45.940 flat angles C4'-P-C4' energy: -34.376 flat angles P-C4'-P energy: -33.625 tors. eta vs tors. theta energy: -55.347 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: 7, replica: 10 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -612.921833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.921833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.792461 (E_RNA) where: Base-Base interactions energy: -418.317 where: short stacking energy: -169.448 Base-Backbone interact. energy: -1.825 local terms energy: -195.650286 where: bonds (distance) C4'-P energy: -44.019 bonds (distance) P-C4' energy: -33.942 flat angles C4'-P-C4' energy: -46.736 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -49.519 Dist. restrs. and SS energy: 2.871 (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: 3 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -626.929027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.929027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.721098 (E_RNA) where: Base-Base interactions energy: -412.676 where: short stacking energy: -184.812 Base-Backbone interact. energy: -0.662 local terms energy: -214.383063 where: bonds (distance) C4'-P energy: -43.343 bonds (distance) P-C4' energy: -44.403 flat angles C4'-P-C4' energy: -50.661 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -55.201 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: 9, replica: 8 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -586.664768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.664768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.429077 (E_RNA) where: Base-Base interactions energy: -414.255 where: short stacking energy: -176.115 Base-Backbone interact. energy: 1.149 local terms energy: -174.323137 where: bonds (distance) C4'-P energy: -42.720 bonds (distance) P-C4' energy: -31.636 flat angles C4'-P-C4' energy: -35.090 flat angles P-C4'-P energy: -14.157 tors. eta vs tors. theta energy: -50.720 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: 10, replica: 2 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -569.922008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.922008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.337176 (E_RNA) where: Base-Base interactions energy: -381.953 where: short stacking energy: -165.146 Base-Backbone interact. energy: -0.702 local terms energy: -189.681718 where: bonds (distance) C4'-P energy: -41.057 bonds (distance) P-C4' energy: -35.775 flat angles C4'-P-C4' energy: -42.620 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -48.937 Dist. restrs. and SS energy: 2.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -846.810766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.810766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.856806 (E_RNA) where: Base-Base interactions energy: -562.053 where: short stacking energy: -246.837 Base-Backbone interact. energy: -0.954 local terms energy: -285.850375 where: bonds (distance) C4'-P energy: -52.222 bonds (distance) P-C4' energy: -51.928 flat angles C4'-P-C4' energy: -54.764 flat angles P-C4'-P energy: -43.616 tors. eta vs tors. theta energy: -83.321 Dist. restrs. and SS energy: 2.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -801.932034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.932034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.259752 (E_RNA) where: Base-Base interactions energy: -542.795 where: short stacking energy: -219.838 Base-Backbone interact. energy: 4.595 local terms energy: -264.060015 where: bonds (distance) C4'-P energy: -46.423 bonds (distance) P-C4' energy: -55.248 flat angles C4'-P-C4' energy: -49.886 flat angles P-C4'-P energy: -41.282 tors. eta vs tors. theta energy: -71.221 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: 6 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -758.151126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.151126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.316983 (E_RNA) where: Base-Base interactions energy: -512.737 where: short stacking energy: -203.789 Base-Backbone interact. energy: -1.244 local terms energy: -245.336326 where: bonds (distance) C4'-P energy: -42.624 bonds (distance) P-C4' energy: -50.788 flat angles C4'-P-C4' energy: -54.282 flat angles P-C4'-P energy: -31.600 tors. eta vs tors. theta energy: -66.042 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: 4, replica: 9 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -766.823763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.823763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.836426 (E_RNA) where: Base-Base interactions energy: -515.968 where: short stacking energy: -214.784 Base-Backbone interact. energy: -0.716 local terms energy: -251.152478 where: bonds (distance) C4'-P energy: -38.554 bonds (distance) P-C4' energy: -56.382 flat angles C4'-P-C4' energy: -49.842 flat angles P-C4'-P energy: -36.724 tors. eta vs tors. theta energy: -69.651 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: 5, replica: 4 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -671.928672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.928672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.396946 (E_RNA) where: Base-Base interactions energy: -453.727 where: short stacking energy: -193.184 Base-Backbone interact. energy: -1.442 local terms energy: -217.227872 where: bonds (distance) C4'-P energy: -36.146 bonds (distance) P-C4' energy: -40.487 flat angles C4'-P-C4' energy: -43.260 flat angles P-C4'-P energy: -30.541 tors. eta vs tors. theta energy: -66.794 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -634.869846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.869846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.715852 (E_RNA) where: Base-Base interactions energy: -423.761 where: short stacking energy: -175.143 Base-Backbone interact. energy: -1.005 local terms energy: -211.949706 where: bonds (distance) C4'-P energy: -40.056 bonds (distance) P-C4' energy: -42.792 flat angles C4'-P-C4' energy: -45.398 flat angles P-C4'-P energy: -29.527 tors. eta vs tors. theta energy: -54.177 Dist. restrs. and SS energy: 1.846 (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: 3 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -618.299759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.299759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.977272 (E_RNA) where: Base-Base interactions energy: -412.242 where: short stacking energy: -178.092 Base-Backbone interact. energy: -0.833 local terms energy: -206.902805 where: bonds (distance) C4'-P energy: -40.716 bonds (distance) P-C4' energy: -44.029 flat angles C4'-P-C4' energy: -40.199 flat angles P-C4'-P energy: -28.316 tors. eta vs tors. theta energy: -53.643 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: 8, replica: 10 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -626.605195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.605195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.205122 (E_RNA) where: Base-Base interactions energy: -429.006 where: short stacking energy: -175.271 Base-Backbone interact. energy: 3.338 local terms energy: -201.536906 where: bonds (distance) C4'-P energy: -37.751 bonds (distance) P-C4' energy: -41.056 flat angles C4'-P-C4' energy: -45.914 flat angles P-C4'-P energy: -27.324 tors. eta vs tors. theta energy: -49.492 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: 9, replica: 8 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -608.970079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.970079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.264534 (E_RNA) where: Base-Base interactions energy: -418.056 where: short stacking energy: -176.266 Base-Backbone interact. energy: -0.928 local terms energy: -192.280672 where: bonds (distance) C4'-P energy: -41.064 bonds (distance) P-C4' energy: -32.465 flat angles C4'-P-C4' energy: -47.450 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -51.492 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: 2 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -547.765283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.765283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.347343 (E_RNA) where: Base-Base interactions energy: -379.841 where: short stacking energy: -156.976 Base-Backbone interact. energy: -0.298 local terms energy: -168.207733 where: bonds (distance) C4'-P energy: -29.795 bonds (distance) P-C4' energy: -37.919 flat angles C4'-P-C4' energy: -40.565 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -40.490 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: 1, replica: 5 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -832.124626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.124626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.531306 (E_RNA) where: Base-Base interactions energy: -570.657 where: short stacking energy: -244.616 Base-Backbone interact. energy: 0.020 local terms energy: -263.894532 where: bonds (distance) C4'-P energy: -45.758 bonds (distance) P-C4' energy: -50.335 flat angles C4'-P-C4' energy: -50.144 flat angles P-C4'-P energy: -40.075 tors. eta vs tors. theta energy: -77.582 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: 2, replica: 7 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -808.433060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.433060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.868180 (E_RNA) where: Base-Base interactions energy: -553.070 where: short stacking energy: -238.451 Base-Backbone interact. energy: -1.209 local terms energy: -255.589241 where: bonds (distance) C4'-P energy: -50.284 bonds (distance) P-C4' energy: -40.264 flat angles C4'-P-C4' energy: -51.449 flat angles P-C4'-P energy: -36.012 tors. eta vs tors. theta energy: -77.581 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: 3, replica: 6 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -757.130694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.130694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.815155 (E_RNA) where: Base-Base interactions energy: -518.741 where: short stacking energy: -202.188 Base-Backbone interact. energy: 0.788 local terms energy: -240.862502 where: bonds (distance) C4'-P energy: -48.867 bonds (distance) P-C4' energy: -44.832 flat angles C4'-P-C4' energy: -48.654 flat angles P-C4'-P energy: -40.090 tors. eta vs tors. theta energy: -58.419 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: 4, replica: 9 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -766.950623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.950623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.367968 (E_RNA) where: Base-Base interactions energy: -523.225 where: short stacking energy: -214.153 Base-Backbone interact. energy: -1.836 local terms energy: -243.306912 where: bonds (distance) C4'-P energy: -48.818 bonds (distance) P-C4' energy: -45.698 flat angles C4'-P-C4' energy: -48.213 flat angles P-C4'-P energy: -31.493 tors. eta vs tors. theta energy: -69.085 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: 4 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -665.215916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.215916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.512638 (E_RNA) where: Base-Base interactions energy: -437.061 where: short stacking energy: -204.131 Base-Backbone interact. energy: -1.302 local terms energy: -227.149632 where: bonds (distance) C4'-P energy: -39.727 bonds (distance) P-C4' energy: -47.843 flat angles C4'-P-C4' energy: -52.255 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -65.204 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -644.168400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.168400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.000269 (E_RNA) where: Base-Base interactions energy: -419.086 where: short stacking energy: -198.121 Base-Backbone interact. energy: -0.750 local terms energy: -225.163689 where: bonds (distance) C4'-P energy: -40.369 bonds (distance) P-C4' energy: -44.263 flat angles C4'-P-C4' energy: -46.895 flat angles P-C4'-P energy: -39.660 tors. eta vs tors. theta energy: -53.977 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: 7, replica: 1 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -624.559514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.559514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.382582 (E_RNA) where: Base-Base interactions energy: -417.184 where: short stacking energy: -172.406 Base-Backbone interact. energy: -1.989 local terms energy: -206.209991 where: bonds (distance) C4'-P energy: -39.576 bonds (distance) P-C4' energy: -50.926 flat angles C4'-P-C4' energy: -43.103 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -51.547 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: 8 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -608.274295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.274295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.816815 (E_RNA) where: Base-Base interactions energy: -393.321 where: short stacking energy: -174.349 Base-Backbone interact. energy: -0.389 local terms energy: -216.107403 where: bonds (distance) C4'-P energy: -41.008 bonds (distance) P-C4' energy: -45.224 flat angles C4'-P-C4' energy: -46.686 flat angles P-C4'-P energy: -27.243 tors. eta vs tors. theta energy: -55.945 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: 10 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -595.568088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.568088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.253868 (E_RNA) where: Base-Base interactions energy: -409.002 where: short stacking energy: -177.337 Base-Backbone interact. energy: -0.372 local terms energy: -186.880275 where: bonds (distance) C4'-P energy: -35.341 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -49.316 flat angles P-C4'-P energy: -28.846 tors. eta vs tors. theta energy: -43.528 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -523.754021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.754021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.484515 (E_RNA) where: Base-Base interactions energy: -363.907 where: short stacking energy: -146.453 Base-Backbone interact. energy: 0.035 local terms energy: -165.612402 where: bonds (distance) C4'-P energy: -35.348 bonds (distance) P-C4' energy: -35.750 flat angles C4'-P-C4' energy: -42.715 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -29.709 Dist. restrs. and SS energy: 5.730 (S_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: 478 Temperature: 0.900000 Total energy: -844.995634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.995634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.658953 (E_RNA) where: Base-Base interactions energy: -573.194 where: short stacking energy: -247.705 Base-Backbone interact. energy: -0.028 local terms energy: -273.436688 where: bonds (distance) C4'-P energy: -45.148 bonds (distance) P-C4' energy: -49.282 flat angles C4'-P-C4' energy: -51.320 flat angles P-C4'-P energy: -45.098 tors. eta vs tors. theta energy: -82.589 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: 2, replica: 7 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -815.230585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.230585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.469290 (E_RNA) where: Base-Base interactions energy: -549.599 where: short stacking energy: -227.517 Base-Backbone interact. energy: -1.483 local terms energy: -265.387628 where: bonds (distance) C4'-P energy: -49.891 bonds (distance) P-C4' energy: -42.736 flat angles C4'-P-C4' energy: -55.421 flat angles P-C4'-P energy: -41.078 tors. eta vs tors. theta energy: -76.262 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: 6 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -765.238269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.238269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.645166 (E_RNA) where: Base-Base interactions energy: -525.541 where: short stacking energy: -218.937 Base-Backbone interact. energy: -0.766 local terms energy: -241.338323 where: bonds (distance) C4'-P energy: -43.956 bonds (distance) P-C4' energy: -34.972 flat angles C4'-P-C4' energy: -51.398 flat angles P-C4'-P energy: -37.611 tors. eta vs tors. theta energy: -73.400 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: 4, replica: 9 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -753.921404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.921404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.261349 (E_RNA) where: Base-Base interactions energy: -511.173 where: short stacking energy: -209.247 Base-Backbone interact. energy: -1.477 local terms energy: -242.611735 where: bonds (distance) C4'-P energy: -41.980 bonds (distance) P-C4' energy: -52.716 flat angles C4'-P-C4' energy: -47.482 flat angles P-C4'-P energy: -35.139 tors. eta vs tors. theta energy: -65.294 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: 5, replica: 4 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -642.412571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.412571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.512711 (E_RNA) where: Base-Base interactions energy: -424.567 where: short stacking energy: -183.824 Base-Backbone interact. energy: -0.303 local terms energy: -219.642192 where: bonds (distance) C4'-P energy: -36.520 bonds (distance) P-C4' energy: -46.678 flat angles C4'-P-C4' energy: -52.312 flat angles P-C4'-P energy: -31.854 tors. eta vs tors. theta energy: -52.278 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: 6, replica: 3 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -651.984179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.984179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.962849 (E_RNA) where: Base-Base interactions energy: -445.078 where: short stacking energy: -195.459 Base-Backbone interact. energy: -0.046 local terms energy: -207.838898 where: bonds (distance) C4'-P energy: -35.415 bonds (distance) P-C4' energy: -42.433 flat angles C4'-P-C4' energy: -37.463 flat angles P-C4'-P energy: -32.620 tors. eta vs tors. theta energy: -59.907 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: 1 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -621.898821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.898821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.687289 (E_RNA) where: Base-Base interactions energy: -434.272 where: short stacking energy: -172.407 Base-Backbone interact. energy: -0.730 local terms energy: -187.685156 where: bonds (distance) C4'-P energy: -32.509 bonds (distance) P-C4' energy: -48.478 flat angles C4'-P-C4' energy: -45.307 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -37.566 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -591.773714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.773714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.017059 (E_RNA) where: Base-Base interactions energy: -405.623 where: short stacking energy: -174.823 Base-Backbone interact. energy: -1.674 local terms energy: -184.720172 where: bonds (distance) C4'-P energy: -38.129 bonds (distance) P-C4' energy: -35.350 flat angles C4'-P-C4' energy: -40.747 flat angles P-C4'-P energy: -25.902 tors. eta vs tors. theta energy: -44.591 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: 9, replica: 10 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -590.261377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.261377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.177524 (E_RNA) where: Base-Base interactions energy: -394.924 where: short stacking energy: -175.374 Base-Backbone interact. energy: -0.613 local terms energy: -195.640171 where: bonds (distance) C4'-P energy: -34.333 bonds (distance) P-C4' energy: -36.598 flat angles C4'-P-C4' energy: -45.452 flat angles P-C4'-P energy: -27.444 tors. eta vs tors. theta energy: -51.814 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: 10, replica: 2 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -553.934267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.934267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.501624 (E_RNA) where: Base-Base interactions energy: -370.263 where: short stacking energy: -155.363 Base-Backbone interact. energy: -1.126 local terms energy: -186.112056 where: bonds (distance) C4'-P energy: -43.819 bonds (distance) P-C4' energy: -35.610 flat angles C4'-P-C4' energy: -43.222 flat angles P-C4'-P energy: -15.831 tors. eta vs tors. theta energy: -47.629 Dist. restrs. and SS energy: 3.567 (S_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: 479 Temperature: 0.900000 Total energy: -836.876638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.876638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.654236 (E_RNA) where: Base-Base interactions energy: -563.753 where: short stacking energy: -255.411 Base-Backbone interact. energy: -0.541 local terms energy: -274.359997 where: bonds (distance) C4'-P energy: -47.087 bonds (distance) P-C4' energy: -54.812 flat angles C4'-P-C4' energy: -54.779 flat angles P-C4'-P energy: -34.913 tors. eta vs tors. theta energy: -82.768 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: 7 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -808.341363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.341363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.326168 (E_RNA) where: Base-Base interactions energy: -544.063 where: short stacking energy: -236.899 Base-Backbone interact. energy: -2.349 local terms energy: -263.914586 where: bonds (distance) C4'-P energy: -46.978 bonds (distance) P-C4' energy: -52.635 flat angles C4'-P-C4' energy: -53.934 flat angles P-C4'-P energy: -34.971 tors. eta vs tors. theta energy: -75.396 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: 3, replica: 6 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -765.532127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.532127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.532604 (E_RNA) where: Base-Base interactions energy: -516.532 where: short stacking energy: -223.007 Base-Backbone interact. energy: 1.360 local terms energy: -252.360677 where: bonds (distance) C4'-P energy: -45.772 bonds (distance) P-C4' energy: -42.738 flat angles C4'-P-C4' energy: -58.162 flat angles P-C4'-P energy: -36.391 tors. eta vs tors. theta energy: -69.297 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: 4, replica: 9 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -745.438418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.438418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.283836 (E_RNA) where: Base-Base interactions energy: -504.086 where: short stacking energy: -211.483 Base-Backbone interact. energy: -1.337 local terms energy: -241.860785 where: bonds (distance) C4'-P energy: -38.098 bonds (distance) P-C4' energy: -48.925 flat angles C4'-P-C4' energy: -51.745 flat angles P-C4'-P energy: -37.007 tors. eta vs tors. theta energy: -66.086 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: 4 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -674.496964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.496964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.034700 (E_RNA) where: Base-Base interactions energy: -448.137 where: short stacking energy: -195.670 Base-Backbone interact. energy: -0.446 local terms energy: -226.451512 where: bonds (distance) C4'-P energy: -41.620 bonds (distance) P-C4' energy: -51.899 flat angles C4'-P-C4' energy: -41.810 flat angles P-C4'-P energy: -32.195 tors. eta vs tors. theta energy: -58.928 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: 1 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -648.526678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.526678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.892160 (E_RNA) where: Base-Base interactions energy: -442.181 where: short stacking energy: -196.466 Base-Backbone interact. energy: 0.688 local terms energy: -209.399356 where: bonds (distance) C4'-P energy: -35.879 bonds (distance) P-C4' energy: -31.870 flat angles C4'-P-C4' energy: -56.906 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -61.905 Dist. restrs. and SS energy: 2.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -639.803514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.803514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.644108 (E_RNA) where: Base-Base interactions energy: -424.798 where: short stacking energy: -179.358 Base-Backbone interact. energy: -0.646 local terms energy: -215.199548 where: bonds (distance) C4'-P energy: -33.296 bonds (distance) P-C4' energy: -42.685 flat angles C4'-P-C4' energy: -52.422 flat angles P-C4'-P energy: -33.456 tors. eta vs tors. theta energy: -53.340 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: 8, replica: 8 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -599.626028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.626028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.626045 (E_RNA) where: Base-Base interactions energy: -408.564 where: short stacking energy: -163.369 Base-Backbone interact. energy: 0.599 local terms energy: -192.660781 where: bonds (distance) C4'-P energy: -31.156 bonds (distance) P-C4' energy: -44.401 flat angles C4'-P-C4' energy: -41.123 flat angles P-C4'-P energy: -34.869 tors. eta vs tors. theta energy: -41.112 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: 9, replica: 10 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -590.882422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.882422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.802430 (E_RNA) where: Base-Base interactions energy: -394.347 where: short stacking energy: -166.811 Base-Backbone interact. energy: -0.200 local terms energy: -197.255719 where: bonds (distance) C4'-P energy: -43.411 bonds (distance) P-C4' energy: -38.381 flat angles C4'-P-C4' energy: -45.617 flat angles P-C4'-P energy: -28.515 tors. eta vs tors. theta energy: -41.332 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: 10, replica: 2 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -534.869334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.869334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.807649 (E_RNA) where: Base-Base interactions energy: -379.742 where: short stacking energy: -148.614 Base-Backbone interact. energy: -0.892 local terms energy: -155.173986 where: bonds (distance) C4'-P energy: -18.783 bonds (distance) P-C4' energy: -40.982 flat angles C4'-P-C4' energy: -46.164 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: -32.092 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -835.758870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.758870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.587368 (E_RNA) where: Base-Base interactions energy: -572.069 where: short stacking energy: -230.630 Base-Backbone interact. energy: 0.851 local terms energy: -265.369725 where: bonds (distance) C4'-P energy: -51.281 bonds (distance) P-C4' energy: -52.251 flat angles C4'-P-C4' energy: -58.867 flat angles P-C4'-P energy: -31.008 tors. eta vs tors. theta energy: -71.963 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -809.717303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.717303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.370435 (E_RNA) where: Base-Base interactions energy: -558.804 where: short stacking energy: -241.970 Base-Backbone interact. energy: -0.878 local terms energy: -251.688705 where: bonds (distance) C4'-P energy: -40.057 bonds (distance) P-C4' energy: -41.027 flat angles C4'-P-C4' energy: -56.602 flat angles P-C4'-P energy: -38.081 tors. eta vs tors. theta energy: -75.921 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: 6 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -764.041478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.041478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.249451 (E_RNA) where: Base-Base interactions energy: -523.974 where: short stacking energy: -206.551 Base-Backbone interact. energy: -0.736 local terms energy: -241.538861 where: bonds (distance) C4'-P energy: -41.769 bonds (distance) P-C4' energy: -51.441 flat angles C4'-P-C4' energy: -55.441 flat angles P-C4'-P energy: -31.033 tors. eta vs tors. theta energy: -61.855 Dist. restrs. and SS energy: 2.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -777.070874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.070874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.999559 (E_RNA) where: Base-Base interactions energy: -542.838 where: short stacking energy: -239.722 Base-Backbone interact. energy: 0.270 local terms energy: -235.431932 where: bonds (distance) C4'-P energy: -42.198 bonds (distance) P-C4' energy: -45.634 flat angles C4'-P-C4' energy: -49.228 flat angles P-C4'-P energy: -28.307 tors. eta vs tors. theta energy: -70.064 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: 5, replica: 4 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -655.766836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.766836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.354796 (E_RNA) where: Base-Base interactions energy: -430.122 where: short stacking energy: -178.784 Base-Backbone interact. energy: -1.649 local terms energy: -224.582864 where: bonds (distance) C4'-P energy: -48.940 bonds (distance) P-C4' energy: -47.760 flat angles C4'-P-C4' energy: -49.788 flat angles P-C4'-P energy: -25.761 tors. eta vs tors. theta energy: -52.333 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -636.134765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.134765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.993175 (E_RNA) where: Base-Base interactions energy: -414.225 where: short stacking energy: -174.510 Base-Backbone interact. energy: -0.682 local terms energy: -224.085846 where: bonds (distance) C4'-P energy: -43.507 bonds (distance) P-C4' energy: -47.113 flat angles C4'-P-C4' energy: -46.455 flat angles P-C4'-P energy: -35.477 tors. eta vs tors. theta energy: -51.533 Dist. restrs. and SS energy: 2.858 (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: 3 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -617.193000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.193000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.633730 (E_RNA) where: Base-Base interactions energy: -397.098 where: short stacking energy: -165.830 Base-Backbone interact. energy: -0.853 local terms energy: -221.683267 where: bonds (distance) C4'-P energy: -48.947 bonds (distance) P-C4' energy: -46.961 flat angles C4'-P-C4' energy: -48.074 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: -52.149 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: 8, replica: 8 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -607.924370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.924370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.808663 (E_RNA) where: Base-Base interactions energy: -418.241 where: short stacking energy: -185.437 Base-Backbone interact. energy: -1.487 local terms energy: -189.080061 where: bonds (distance) C4'-P energy: -31.878 bonds (distance) P-C4' energy: -34.408 flat angles C4'-P-C4' energy: -43.120 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -54.816 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -589.556085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.556085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.392034 (E_RNA) where: Base-Base interactions energy: -391.468 where: short stacking energy: -175.887 Base-Backbone interact. energy: -0.377 local terms energy: -198.547098 where: bonds (distance) C4'-P energy: -38.824 bonds (distance) P-C4' energy: -38.502 flat angles C4'-P-C4' energy: -43.274 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -54.348 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -544.769160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.769160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.820668 (E_RNA) where: Base-Base interactions energy: -375.691 where: short stacking energy: -156.078 Base-Backbone interact. energy: -0.580 local terms energy: -171.549482 where: bonds (distance) C4'-P energy: -33.412 bonds (distance) P-C4' energy: -37.735 flat angles C4'-P-C4' energy: -34.396 flat angles P-C4'-P energy: -26.938 tors. eta vs tors. theta energy: -39.068 Dist. restrs. and SS energy: 3.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -828.063245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.063245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.497828 (E_RNA) where: Base-Base interactions energy: -572.639 where: short stacking energy: -249.574 Base-Backbone interact. energy: -1.050 local terms energy: -254.808714 where: bonds (distance) C4'-P energy: -50.718 bonds (distance) P-C4' energy: -47.117 flat angles C4'-P-C4' energy: -54.167 flat angles P-C4'-P energy: -30.165 tors. eta vs tors. theta energy: -72.641 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -824.381538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.381538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.511311 (E_RNA) where: Base-Base interactions energy: -569.767 where: short stacking energy: -242.858 Base-Backbone interact. energy: -0.192 local terms energy: -255.552758 where: bonds (distance) C4'-P energy: -42.398 bonds (distance) P-C4' energy: -42.205 flat angles C4'-P-C4' energy: -55.741 flat angles P-C4'-P energy: -38.184 tors. eta vs tors. theta energy: -77.025 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -766.429633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.429633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.873125 (E_RNA) where: Base-Base interactions energy: -537.206 where: short stacking energy: -207.878 Base-Backbone interact. energy: -1.058 local terms energy: -229.609032 where: bonds (distance) C4'-P energy: -37.005 bonds (distance) P-C4' energy: -44.623 flat angles C4'-P-C4' energy: -51.570 flat angles P-C4'-P energy: -31.824 tors. eta vs tors. theta energy: -64.587 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: 9 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -757.220109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.220109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.122488 (E_RNA) where: Base-Base interactions energy: -515.544 where: short stacking energy: -218.694 Base-Backbone interact. energy: -0.740 local terms energy: -241.837552 where: bonds (distance) C4'-P energy: -40.214 bonds (distance) P-C4' energy: -39.750 flat angles C4'-P-C4' energy: -56.142 flat angles P-C4'-P energy: -41.022 tors. eta vs tors. theta energy: -64.710 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: 4 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -666.546396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.546396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.930373 (E_RNA) where: Base-Base interactions energy: -453.502 where: short stacking energy: -199.757 Base-Backbone interact. energy: 2.691 local terms energy: -217.118873 where: bonds (distance) C4'-P energy: -40.103 bonds (distance) P-C4' energy: -43.319 flat angles C4'-P-C4' energy: -46.333 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -61.640 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: 6, replica: 1 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -623.224862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.224862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.077251 (E_RNA) where: Base-Base interactions energy: -414.485 where: short stacking energy: -173.935 Base-Backbone interact. energy: -1.228 local terms energy: -208.363741 where: bonds (distance) C4'-P energy: -40.164 bonds (distance) P-C4' energy: -46.185 flat angles C4'-P-C4' energy: -46.092 flat angles P-C4'-P energy: -30.951 tors. eta vs tors. theta energy: -44.972 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: 7, replica: 3 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -619.756274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.756274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.627054 (E_RNA) where: Base-Base interactions energy: -401.304 where: short stacking energy: -187.446 Base-Backbone interact. energy: -0.747 local terms energy: -219.576149 where: bonds (distance) C4'-P energy: -44.343 bonds (distance) P-C4' energy: -46.283 flat angles C4'-P-C4' energy: -47.209 flat angles P-C4'-P energy: -31.540 tors. eta vs tors. theta energy: -50.200 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: 8, replica: 8 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -606.692208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.692208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.981022 (E_RNA) where: Base-Base interactions energy: -425.250 where: short stacking energy: -178.417 Base-Backbone interact. energy: -0.175 local terms energy: -181.556320 where: bonds (distance) C4'-P energy: -38.609 bonds (distance) P-C4' energy: -34.013 flat angles C4'-P-C4' energy: -40.480 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -44.408 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: 9, replica: 10 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -596.566415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.566415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.672215 (E_RNA) where: Base-Base interactions energy: -408.522 where: short stacking energy: -160.406 Base-Backbone interact. energy: -1.509 local terms energy: -187.641062 where: bonds (distance) C4'-P energy: -39.182 bonds (distance) P-C4' energy: -42.210 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -29.855 tors. eta vs tors. theta energy: -43.158 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: 10, replica: 2 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -548.518934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.518934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.234912 (E_RNA) where: Base-Base interactions energy: -364.792 where: short stacking energy: -150.746 Base-Backbone interact. energy: 0.664 local terms energy: -186.107109 where: bonds (distance) C4'-P energy: -37.711 bonds (distance) P-C4' energy: -39.178 flat angles C4'-P-C4' energy: -42.955 flat angles P-C4'-P energy: -27.116 tors. eta vs tors. theta energy: -39.146 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: 1, replica: 5 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -830.715188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.715188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.131855 (E_RNA) where: Base-Base interactions energy: -569.803 where: short stacking energy: -240.371 Base-Backbone interact. energy: -1.161 local terms energy: -261.167554 where: bonds (distance) C4'-P energy: -48.415 bonds (distance) P-C4' energy: -50.875 flat angles C4'-P-C4' energy: -50.185 flat angles P-C4'-P energy: -34.654 tors. eta vs tors. theta energy: -77.039 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: 7 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -799.886891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.886891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.958649 (E_RNA) where: Base-Base interactions energy: -534.982 where: short stacking energy: -238.641 Base-Backbone interact. energy: -0.548 local terms energy: -265.428930 where: bonds (distance) C4'-P energy: -48.449 bonds (distance) P-C4' energy: -44.794 flat angles C4'-P-C4' energy: -54.358 flat angles P-C4'-P energy: -40.889 tors. eta vs tors. theta energy: -76.940 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -746.185278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.185278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.673730 (E_RNA) where: Base-Base interactions energy: -518.903 where: short stacking energy: -221.535 Base-Backbone interact. energy: 0.247 local terms energy: -230.017744 where: bonds (distance) C4'-P energy: -44.528 bonds (distance) P-C4' energy: -45.499 flat angles C4'-P-C4' energy: -40.486 flat angles P-C4'-P energy: -29.831 tors. eta vs tors. theta energy: -69.673 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: 9 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -743.529169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.529169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.320549 (E_RNA) where: Base-Base interactions energy: -507.381 where: short stacking energy: -219.890 Base-Backbone interact. energy: 1.946 local terms energy: -239.885082 where: bonds (distance) C4'-P energy: -34.619 bonds (distance) P-C4' energy: -51.036 flat angles C4'-P-C4' energy: -47.306 flat angles P-C4'-P energy: -41.840 tors. eta vs tors. theta energy: -65.084 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: 5, replica: 4 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -674.183438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.183438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.847332 (E_RNA) where: Base-Base interactions energy: -435.545 where: short stacking energy: -206.376 Base-Backbone interact. energy: -1.383 local terms energy: -238.919411 where: bonds (distance) C4'-P energy: -46.823 bonds (distance) P-C4' energy: -39.502 flat angles C4'-P-C4' energy: -53.542 flat angles P-C4'-P energy: -33.827 tors. eta vs tors. theta energy: -65.226 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: 1 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -690.280425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.280425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.481189 (E_RNA) where: Base-Base interactions energy: -477.136 where: short stacking energy: -206.379 Base-Backbone interact. energy: -0.744 local terms energy: -214.601498 where: bonds (distance) C4'-P energy: -41.394 bonds (distance) P-C4' energy: -33.695 flat angles C4'-P-C4' energy: -50.297 flat angles P-C4'-P energy: -32.186 tors. eta vs tors. theta energy: -57.029 Dist. restrs. and SS energy: 2.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -631.396006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.396006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.697528 (E_RNA) where: Base-Base interactions energy: -428.514 where: short stacking energy: -189.833 Base-Backbone interact. energy: 0.213 local terms energy: -204.396924 where: bonds (distance) C4'-P energy: -39.228 bonds (distance) P-C4' energy: -35.815 flat angles C4'-P-C4' energy: -47.091 flat angles P-C4'-P energy: -27.928 tors. eta vs tors. theta energy: -54.335 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: 8 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -643.757354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.757354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.677136 (E_RNA) where: Base-Base interactions energy: -443.834 where: short stacking energy: -182.537 Base-Backbone interact. energy: -0.261 local terms energy: -200.582457 where: bonds (distance) C4'-P energy: -38.536 bonds (distance) P-C4' energy: -33.119 flat angles C4'-P-C4' energy: -45.591 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -57.624 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: 9, replica: 10 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -600.951457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.951457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.549344 (E_RNA) where: Base-Base interactions energy: -415.743 where: short stacking energy: -161.449 Base-Backbone interact. energy: 0.561 local terms energy: -187.366696 where: bonds (distance) C4'-P energy: -45.207 bonds (distance) P-C4' energy: -30.947 flat angles C4'-P-C4' energy: -34.684 flat angles P-C4'-P energy: -27.941 tors. eta vs tors. theta energy: -48.588 Dist. restrs. and SS energy: 1.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -517.215990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.215990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.008220 (E_RNA) where: Base-Base interactions energy: -336.830 where: short stacking energy: -140.523 Base-Backbone interact. energy: -0.543 local terms energy: -180.635199 where: bonds (distance) C4'-P energy: -26.882 bonds (distance) P-C4' energy: -40.803 flat angles C4'-P-C4' energy: -44.405 flat angles P-C4'-P energy: -28.056 tors. eta vs tors. theta energy: -40.489 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: 5 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -833.478850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.478850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.380003 (E_RNA) where: Base-Base interactions energy: -578.827 where: short stacking energy: -243.121 Base-Backbone interact. energy: -0.831 local terms energy: -255.722412 where: bonds (distance) C4'-P energy: -51.447 bonds (distance) P-C4' energy: -46.592 flat angles C4'-P-C4' energy: -52.643 flat angles P-C4'-P energy: -33.436 tors. eta vs tors. theta energy: -71.605 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: 2, replica: 7 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -786.792334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.792334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.328245 (E_RNA) where: Base-Base interactions energy: -545.681 where: short stacking energy: -238.423 Base-Backbone interact. energy: -0.303 local terms energy: -243.344011 where: bonds (distance) C4'-P energy: -42.297 bonds (distance) P-C4' energy: -47.218 flat angles C4'-P-C4' energy: -54.830 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -74.986 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: 3, replica: 6 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -762.178558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.178558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.238398 (E_RNA) where: Base-Base interactions energy: -515.067 where: short stacking energy: -211.384 Base-Backbone interact. energy: -3.145 local terms energy: -245.026655 where: bonds (distance) C4'-P energy: -41.464 bonds (distance) P-C4' energy: -51.457 flat angles C4'-P-C4' energy: -54.915 flat angles P-C4'-P energy: -35.838 tors. eta vs tors. theta energy: -61.353 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -762.292548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.292548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.158261 (E_RNA) where: Base-Base interactions energy: -519.155 where: short stacking energy: -219.731 Base-Backbone interact. energy: -0.043 local terms energy: -243.959938 where: bonds (distance) C4'-P energy: -47.940 bonds (distance) P-C4' energy: -45.539 flat angles C4'-P-C4' energy: -54.383 flat angles P-C4'-P energy: -29.448 tors. eta vs tors. theta energy: -66.651 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. 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: -667.724146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.724146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.319198 (E_RNA) where: Base-Base interactions energy: -431.731 where: short stacking energy: -204.265 Base-Backbone interact. energy: 0.395 local terms energy: -237.983428 where: bonds (distance) C4'-P energy: -42.508 bonds (distance) P-C4' energy: -53.563 flat angles C4'-P-C4' energy: -52.438 flat angles P-C4'-P energy: -26.745 tors. eta vs tors. theta energy: -62.729 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: 6, replica: 1 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -670.623460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.623460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.389841 (E_RNA) where: Base-Base interactions energy: -461.313 where: short stacking energy: -191.371 Base-Backbone interact. energy: -1.955 local terms energy: -209.121208 where: bonds (distance) C4'-P energy: -40.650 bonds (distance) P-C4' energy: -41.542 flat angles C4'-P-C4' energy: -51.529 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -52.490 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: 7, replica: 3 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -646.676300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.676300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.482712 (E_RNA) where: Base-Base interactions energy: -426.327 where: short stacking energy: -187.170 Base-Backbone interact. energy: 0.520 local terms energy: -223.675985 where: bonds (distance) C4'-P energy: -41.644 bonds (distance) P-C4' energy: -44.615 flat angles C4'-P-C4' energy: -49.774 flat angles P-C4'-P energy: -30.954 tors. eta vs tors. theta energy: -56.690 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: 8, replica: 8 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -620.547304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.547304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.832415 (E_RNA) where: Base-Base interactions energy: -413.612 where: short stacking energy: -171.929 Base-Backbone interact. energy: 2.215 local terms energy: -209.435812 where: bonds (distance) C4'-P energy: -37.396 bonds (distance) P-C4' energy: -43.069 flat angles C4'-P-C4' energy: -46.531 flat angles P-C4'-P energy: -31.608 tors. eta vs tors. theta energy: -50.831 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: 9, replica: 10 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -601.535358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.535358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.446392 (E_RNA) where: Base-Base interactions energy: -399.257 where: short stacking energy: -170.584 Base-Backbone interact. energy: -0.379 local terms energy: -202.810502 where: bonds (distance) C4'-P energy: -34.485 bonds (distance) P-C4' energy: -37.822 flat angles C4'-P-C4' energy: -44.103 flat angles P-C4'-P energy: -34.467 tors. eta vs tors. theta energy: -51.933 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -556.110895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.110895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.838192 (E_RNA) where: Base-Base interactions energy: -374.082 where: short stacking energy: -162.905 Base-Backbone interact. energy: -0.393 local terms energy: -182.363502 where: bonds (distance) C4'-P energy: -34.586 bonds (distance) P-C4' energy: -39.690 flat angles C4'-P-C4' energy: -35.463 flat angles P-C4'-P energy: -29.112 tors. eta vs tors. theta energy: -43.512 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -843.492310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.492310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.327705 (E_RNA) where: Base-Base interactions energy: -583.715 where: short stacking energy: -245.294 Base-Backbone interact. energy: 0.233 local terms energy: -261.845950 where: bonds (distance) C4'-P energy: -43.227 bonds (distance) P-C4' energy: -50.295 flat angles C4'-P-C4' energy: -55.778 flat angles P-C4'-P energy: -35.238 tors. eta vs tors. theta energy: -77.308 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: 2, replica: 7 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -795.166425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.166425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.712551 (E_RNA) where: Base-Base interactions energy: -529.245 where: short stacking energy: -221.514 Base-Backbone interact. energy: -0.851 local terms energy: -267.617176 where: bonds (distance) C4'-P energy: -49.557 bonds (distance) P-C4' energy: -53.697 flat angles C4'-P-C4' energy: -53.403 flat angles P-C4'-P energy: -37.266 tors. eta vs tors. theta energy: -73.693 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: 3, replica: 9 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -772.064517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.064517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.293911 (E_RNA) where: Base-Base interactions energy: -532.436 where: short stacking energy: -225.547 Base-Backbone interact. energy: -0.691 local terms energy: -240.167697 where: bonds (distance) C4'-P energy: -45.842 bonds (distance) P-C4' energy: -40.703 flat angles C4'-P-C4' energy: -52.779 flat angles P-C4'-P energy: -25.890 tors. eta vs tors. theta energy: -74.953 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: 4, replica: 6 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -730.736483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.736483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.918378 (E_RNA) where: Base-Base interactions energy: -495.819 where: short stacking energy: -219.708 Base-Backbone interact. energy: 0.934 local terms energy: -237.033258 where: bonds (distance) C4'-P energy: -42.909 bonds (distance) P-C4' energy: -42.096 flat angles C4'-P-C4' energy: -52.975 flat angles P-C4'-P energy: -34.266 tors. eta vs tors. theta energy: -64.787 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: 5, replica: 1 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -711.815228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.815228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.087247 (E_RNA) where: Base-Base interactions energy: -493.273 where: short stacking energy: -197.820 Base-Backbone interact. energy: -0.827 local terms energy: -218.986922 where: bonds (distance) C4'-P energy: -40.478 bonds (distance) P-C4' energy: -38.228 flat angles C4'-P-C4' energy: -49.148 flat angles P-C4'-P energy: -26.980 tors. eta vs tors. theta energy: -64.151 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: 6, replica: 4 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -657.665367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.665367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.448638 (E_RNA) where: Base-Base interactions energy: -433.302 where: short stacking energy: -199.323 Base-Backbone interact. energy: -1.336 local terms energy: -223.810117 where: bonds (distance) C4'-P energy: -47.845 bonds (distance) P-C4' energy: -42.066 flat angles C4'-P-C4' energy: -47.732 flat angles P-C4'-P energy: -27.336 tors. eta vs tors. theta energy: -58.831 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -648.061658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.061658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.952851 (E_RNA) where: Base-Base interactions energy: -435.666 where: short stacking energy: -194.466 Base-Backbone interact. energy: 0.660 local terms energy: -214.946421 where: bonds (distance) C4'-P energy: -41.173 bonds (distance) P-C4' energy: -40.848 flat angles C4'-P-C4' energy: -46.483 flat angles P-C4'-P energy: -27.747 tors. eta vs tors. theta energy: -58.694 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: 8, replica: 8 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -610.935867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.935867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.788126 (E_RNA) where: Base-Base interactions energy: -409.731 where: short stacking energy: -172.190 Base-Backbone interact. energy: -0.354 local terms energy: -201.702628 where: bonds (distance) C4'-P energy: -37.437 bonds (distance) P-C4' energy: -51.749 flat angles C4'-P-C4' energy: -48.356 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -43.673 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -595.640241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.640241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.142774 (E_RNA) where: Base-Base interactions energy: -407.490 where: short stacking energy: -168.238 Base-Backbone interact. energy: -0.428 local terms energy: -189.224728 where: bonds (distance) C4'-P energy: -26.896 bonds (distance) P-C4' energy: -37.860 flat angles C4'-P-C4' energy: -45.639 flat angles P-C4'-P energy: -27.652 tors. eta vs tors. theta energy: -51.178 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: 10, replica: 10 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -607.348863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.348863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.624120 (E_RNA) where: Base-Base interactions energy: -404.134 where: short stacking energy: -163.468 Base-Backbone interact. energy: -1.193 local terms energy: -203.296297 where: bonds (distance) C4'-P energy: -39.562 bonds (distance) P-C4' energy: -43.195 flat angles C4'-P-C4' energy: -34.859 flat angles P-C4'-P energy: -37.558 tors. eta vs tors. theta energy: -48.123 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: 1, replica: 5 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -837.667336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.667336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.218877 (E_RNA) where: Base-Base interactions energy: -590.478 where: short stacking energy: -237.063 Base-Backbone interact. energy: -0.736 local terms energy: -248.003931 where: bonds (distance) C4'-P energy: -44.948 bonds (distance) P-C4' energy: -46.992 flat angles C4'-P-C4' energy: -46.144 flat angles P-C4'-P energy: -28.758 tors. eta vs tors. theta energy: -81.163 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: 2, replica: 7 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -785.166603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.166603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.069089 (E_RNA) where: Base-Base interactions energy: -543.413 where: short stacking energy: -231.322 Base-Backbone interact. energy: -0.297 local terms energy: -242.359493 where: bonds (distance) C4'-P energy: -51.445 bonds (distance) P-C4' energy: -43.501 flat angles C4'-P-C4' energy: -53.494 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -69.045 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -756.815139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.815139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.766454 (E_RNA) where: Base-Base interactions energy: -522.397 where: short stacking energy: -223.882 Base-Backbone interact. energy: -0.533 local terms energy: -235.836406 where: bonds (distance) C4'-P energy: -46.598 bonds (distance) P-C4' energy: -40.621 flat angles C4'-P-C4' energy: -51.519 flat angles P-C4'-P energy: -31.385 tors. eta vs tors. theta energy: -65.713 Dist. restrs. and SS energy: 1.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -736.784874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.784874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.317130 (E_RNA) where: Base-Base interactions energy: -508.003 where: short stacking energy: -209.513 Base-Backbone interact. energy: -0.191 local terms energy: -229.122886 where: bonds (distance) C4'-P energy: -43.272 bonds (distance) P-C4' energy: -47.609 flat angles C4'-P-C4' energy: -50.247 flat angles P-C4'-P energy: -26.863 tors. eta vs tors. theta energy: -61.132 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -717.752133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.752133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.513123 (E_RNA) where: Base-Base interactions energy: -494.430 where: short stacking energy: -195.947 Base-Backbone interact. energy: -1.098 local terms energy: -222.984445 where: bonds (distance) C4'-P energy: -44.350 bonds (distance) P-C4' energy: -41.138 flat angles C4'-P-C4' energy: -50.742 flat angles P-C4'-P energy: -26.621 tors. eta vs tors. theta energy: -60.134 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -643.849234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.849234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.201652 (E_RNA) where: Base-Base interactions energy: -434.951 where: short stacking energy: -178.850 Base-Backbone interact. energy: -0.928 local terms energy: -208.322424 where: bonds (distance) C4'-P energy: -42.715 bonds (distance) P-C4' energy: -46.740 flat angles C4'-P-C4' energy: -44.010 flat angles P-C4'-P energy: -26.211 tors. eta vs tors. theta energy: -48.646 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -635.617590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.617590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.366561 (E_RNA) where: Base-Base interactions energy: -430.776 where: short stacking energy: -197.133 Base-Backbone interact. energy: -1.184 local terms energy: -204.406562 where: bonds (distance) C4'-P energy: -40.397 bonds (distance) P-C4' energy: -29.684 flat angles C4'-P-C4' energy: -48.311 flat angles P-C4'-P energy: -29.019 tors. eta vs tors. theta energy: -56.996 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -618.991116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.991116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.324362 (E_RNA) where: Base-Base interactions energy: -416.784 where: short stacking energy: -177.422 Base-Backbone interact. energy: -1.584 local terms energy: -201.956184 where: bonds (distance) C4'-P energy: -40.053 bonds (distance) P-C4' energy: -44.076 flat angles C4'-P-C4' energy: -37.842 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -55.328 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: 9, replica: 2 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -594.843540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.843540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.415227 (E_RNA) where: Base-Base interactions energy: -394.708 where: short stacking energy: -155.967 Base-Backbone interact. energy: -1.295 local terms energy: -200.412151 where: bonds (distance) C4'-P energy: -39.782 bonds (distance) P-C4' energy: -46.932 flat angles C4'-P-C4' energy: -41.392 flat angles P-C4'-P energy: -26.652 tors. eta vs tors. theta energy: -45.654 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: 10, replica: 10 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -575.472290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.472290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.986614 (E_RNA) where: Base-Base interactions energy: -373.689 where: short stacking energy: -165.669 Base-Backbone interact. energy: -0.011 local terms energy: -203.286507 where: bonds (distance) C4'-P energy: -37.559 bonds (distance) P-C4' energy: -40.803 flat angles C4'-P-C4' energy: -43.761 flat angles P-C4'-P energy: -31.291 tors. eta vs tors. theta energy: -49.873 Dist. restrs. and SS energy: 1.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -833.332152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.332152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.509646 (E_RNA) where: Base-Base interactions energy: -580.600 where: short stacking energy: -249.790 Base-Backbone interact. energy: -1.253 local terms energy: -253.656228 where: bonds (distance) C4'-P energy: -47.723 bonds (distance) P-C4' energy: -39.423 flat angles C4'-P-C4' energy: -52.218 flat angles P-C4'-P energy: -35.882 tors. eta vs tors. theta energy: -78.410 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: 2, replica: 7 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -790.707027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.707027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.635449 (E_RNA) where: Base-Base interactions energy: -533.200 where: short stacking energy: -234.347 Base-Backbone interact. energy: -0.353 local terms energy: -259.082434 where: bonds (distance) C4'-P energy: -43.042 bonds (distance) P-C4' energy: -51.668 flat angles C4'-P-C4' energy: -58.228 flat angles P-C4'-P energy: -33.361 tors. eta vs tors. theta energy: -72.783 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: 3, replica: 9 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -780.404640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.404640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.252541 (E_RNA) where: Base-Base interactions energy: -532.858 where: short stacking energy: -229.719 Base-Backbone interact. energy: 0.422 local terms energy: -249.816553 where: bonds (distance) C4'-P energy: -42.523 bonds (distance) P-C4' energy: -44.047 flat angles C4'-P-C4' energy: -55.172 flat angles P-C4'-P energy: -35.221 tors. eta vs tors. theta energy: -72.853 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: 4, replica: 1 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -724.348082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.348082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.708983 (E_RNA) where: Base-Base interactions energy: -495.923 where: short stacking energy: -213.946 Base-Backbone interact. energy: -0.150 local terms energy: -230.635126 where: bonds (distance) C4'-P energy: -37.003 bonds (distance) P-C4' energy: -46.473 flat angles C4'-P-C4' energy: -51.835 flat angles P-C4'-P energy: -30.377 tors. eta vs tors. theta energy: -64.947 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: 5, replica: 6 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -694.468608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.468608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.123055 (E_RNA) where: Base-Base interactions energy: -461.404 where: short stacking energy: -208.982 Base-Backbone interact. energy: -0.208 local terms energy: -235.511835 where: bonds (distance) C4'-P energy: -46.552 bonds (distance) P-C4' energy: -48.489 flat angles C4'-P-C4' energy: -46.503 flat angles P-C4'-P energy: -27.243 tors. eta vs tors. theta energy: -66.725 Dist. restrs. and SS energy: 2.654 (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: 3 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -646.720378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.720378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.672938 (E_RNA) where: Base-Base interactions energy: -449.763 where: short stacking energy: -194.205 Base-Backbone interact. energy: -1.301 local terms energy: -197.608674 where: bonds (distance) C4'-P energy: -33.043 bonds (distance) P-C4' energy: -45.421 flat angles C4'-P-C4' energy: -47.290 flat angles P-C4'-P energy: -27.991 tors. eta vs tors. theta energy: -43.863 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: 8 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -616.161873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.161873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.474573 (E_RNA) where: Base-Base interactions energy: -419.451 where: short stacking energy: -175.019 Base-Backbone interact. energy: 0.131 local terms energy: -198.154574 where: bonds (distance) C4'-P energy: -30.355 bonds (distance) P-C4' energy: -47.817 flat angles C4'-P-C4' energy: -48.228 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -50.936 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: 8, replica: 4 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -605.047062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.047062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.343173 (E_RNA) where: Base-Base interactions energy: -411.775 where: short stacking energy: -183.488 Base-Backbone interact. energy: -0.207 local terms energy: -196.361114 where: bonds (distance) C4'-P energy: -41.465 bonds (distance) P-C4' energy: -42.332 flat angles C4'-P-C4' energy: -43.033 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -47.831 Dist. restrs. and SS energy: 3.296 (S_DIST_RNA) chem. 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: -600.737824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.737824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.810605 (E_RNA) where: Base-Base interactions energy: -391.289 where: short stacking energy: -169.073 Base-Backbone interact. energy: -0.834 local terms energy: -211.687516 where: bonds (distance) C4'-P energy: -36.024 bonds (distance) P-C4' energy: -51.188 flat angles C4'-P-C4' energy: -49.688 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -50.060 Dist. restrs. and SS energy: 3.073 (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: 2 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -558.702059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.702059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.742760 (E_RNA) where: Base-Base interactions energy: -367.293 where: short stacking energy: -160.230 Base-Backbone interact. energy: -0.279 local terms energy: -194.170526 where: bonds (distance) C4'-P energy: -44.326 bonds (distance) P-C4' energy: -39.252 flat angles C4'-P-C4' energy: -37.040 flat angles P-C4'-P energy: -26.902 tors. eta vs tors. theta energy: -46.651 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: 1, replica: 5 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -842.169500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.169500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.589718 (E_RNA) where: Base-Base interactions energy: -573.880 where: short stacking energy: -229.560 Base-Backbone interact. energy: 0.247 local terms energy: -270.956978 where: bonds (distance) C4'-P energy: -47.931 bonds (distance) P-C4' energy: -50.914 flat angles C4'-P-C4' energy: -54.330 flat angles P-C4'-P energy: -42.192 tors. eta vs tors. theta energy: -75.590 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: 2, replica: 7 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -784.258666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.258666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.067674 (E_RNA) where: Base-Base interactions energy: -532.363 where: short stacking energy: -222.399 Base-Backbone interact. energy: -0.964 local terms energy: -252.740879 where: bonds (distance) C4'-P energy: -46.862 bonds (distance) P-C4' energy: -47.877 flat angles C4'-P-C4' energy: -53.280 flat angles P-C4'-P energy: -34.345 tors. eta vs tors. theta energy: -70.377 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: 3, replica: 9 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -764.413115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.413115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.085841 (E_RNA) where: Base-Base interactions energy: -517.934 where: short stacking energy: -227.218 Base-Backbone interact. energy: -0.252 local terms energy: -246.899809 where: bonds (distance) C4'-P energy: -42.865 bonds (distance) P-C4' energy: -47.824 flat angles C4'-P-C4' energy: -51.915 flat angles P-C4'-P energy: -31.452 tors. eta vs tors. theta energy: -72.843 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: 4, replica: 1 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -717.974109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.974109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.512470 (E_RNA) where: Base-Base interactions energy: -478.260 where: short stacking energy: -198.350 Base-Backbone interact. energy: -0.952 local terms energy: -239.300650 where: bonds (distance) C4'-P energy: -49.739 bonds (distance) P-C4' energy: -47.704 flat angles C4'-P-C4' energy: -53.046 flat angles P-C4'-P energy: -31.881 tors. eta vs tors. theta energy: -56.931 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: 487 Temperature: 1.100000 Total energy: -695.866926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.866926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.090154 (E_RNA) where: Base-Base interactions energy: -489.502 where: short stacking energy: -206.512 Base-Backbone interact. energy: -1.612 local terms energy: -205.975822 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -42.961 flat angles C4'-P-C4' energy: -47.413 flat angles P-C4'-P energy: -32.057 tors. eta vs tors. theta energy: -54.599 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: 3 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -648.816184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.816184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.599680 (E_RNA) where: Base-Base interactions energy: -436.848 where: short stacking energy: -190.365 Base-Backbone interact. energy: -0.385 local terms energy: -213.367077 where: bonds (distance) C4'-P energy: -45.017 bonds (distance) P-C4' energy: -40.773 flat angles C4'-P-C4' energy: -52.973 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -49.217 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: 7, replica: 8 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -645.086046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.086046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.387803 (E_RNA) where: Base-Base interactions energy: -437.289 where: short stacking energy: -181.571 Base-Backbone interact. energy: -1.161 local terms energy: -208.937737 where: bonds (distance) C4'-P energy: -36.881 bonds (distance) P-C4' energy: -35.126 flat angles C4'-P-C4' energy: -49.718 flat angles P-C4'-P energy: -31.445 tors. eta vs tors. theta energy: -55.768 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: 8, replica: 4 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -600.132969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.132969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.546413 (E_RNA) where: Base-Base interactions energy: -411.033 where: short stacking energy: -173.818 Base-Backbone interact. energy: -1.256 local terms energy: -189.257679 where: bonds (distance) C4'-P energy: -36.216 bonds (distance) P-C4' energy: -38.362 flat angles C4'-P-C4' energy: -42.222 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -52.535 Dist. restrs. and SS energy: 1.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -579.537658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.537658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.524239 (E_RNA) where: Base-Base interactions energy: -375.645 where: short stacking energy: -161.266 Base-Backbone interact. energy: 0.690 local terms energy: -207.569925 where: bonds (distance) C4'-P energy: -41.328 bonds (distance) P-C4' energy: -39.874 flat angles C4'-P-C4' energy: -46.453 flat angles P-C4'-P energy: -33.622 tors. eta vs tors. theta energy: -46.294 Dist. restrs. and SS energy: 2.987 (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: 2 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -572.806421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.806421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.061672 (E_RNA) where: Base-Base interactions energy: -367.790 where: short stacking energy: -155.006 Base-Backbone interact. energy: -0.578 local terms energy: -205.693742 where: bonds (distance) C4'-P energy: -37.138 bonds (distance) P-C4' energy: -43.319 flat angles C4'-P-C4' energy: -36.974 flat angles P-C4'-P energy: -38.997 tors. eta vs tors. theta energy: -49.266 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: 1, replica: 5 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -845.880853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.880853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.709887 (E_RNA) where: Base-Base interactions energy: -590.733 where: short stacking energy: -236.570 Base-Backbone interact. energy: -0.721 local terms energy: -257.255905 where: bonds (distance) C4'-P energy: -47.824 bonds (distance) P-C4' energy: -47.085 flat angles C4'-P-C4' energy: -54.556 flat angles P-C4'-P energy: -35.015 tors. eta vs tors. theta energy: -72.775 Dist. restrs. and SS energy: 2.829 (S_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: -789.955099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.955099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.134897 (E_RNA) where: Base-Base interactions energy: -532.161 where: short stacking energy: -223.282 Base-Backbone interact. energy: -0.125 local terms energy: -258.849334 where: bonds (distance) C4'-P energy: -45.164 bonds (distance) P-C4' energy: -45.540 flat angles C4'-P-C4' energy: -49.613 flat angles P-C4'-P energy: -44.139 tors. eta vs tors. theta energy: -74.394 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: 3, replica: 9 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -794.104873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.104873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.380173 (E_RNA) where: Base-Base interactions energy: -544.440 where: short stacking energy: -228.793 Base-Backbone interact. energy: -1.347 local terms energy: -248.593265 where: bonds (distance) C4'-P energy: -42.334 bonds (distance) P-C4' energy: -46.086 flat angles C4'-P-C4' energy: -49.315 flat angles P-C4'-P energy: -35.796 tors. eta vs tors. theta energy: -75.062 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: 4, replica: 1 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -694.225547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.225547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.152132 (E_RNA) where: Base-Base interactions energy: -458.596 where: short stacking energy: -199.611 Base-Backbone interact. energy: -0.110 local terms energy: -236.446354 where: bonds (distance) C4'-P energy: -50.640 bonds (distance) P-C4' energy: -43.048 flat angles C4'-P-C4' energy: -46.550 flat angles P-C4'-P energy: -34.205 tors. eta vs tors. theta energy: -62.003 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: 5, replica: 6 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -723.514438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.514438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.968405 (E_RNA) where: Base-Base interactions energy: -489.166 where: short stacking energy: -205.195 Base-Backbone interact. energy: 1.305 local terms energy: -237.108025 where: bonds (distance) C4'-P energy: -42.398 bonds (distance) P-C4' energy: -43.111 flat angles C4'-P-C4' energy: -53.325 flat angles P-C4'-P energy: -32.852 tors. eta vs tors. theta energy: -65.422 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -655.926457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.926457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.310610 (E_RNA) where: Base-Base interactions energy: -450.013 where: short stacking energy: -204.514 Base-Backbone interact. energy: -1.167 local terms energy: -206.131246 where: bonds (distance) C4'-P energy: -37.299 bonds (distance) P-C4' energy: -39.429 flat angles C4'-P-C4' energy: -42.946 flat angles P-C4'-P energy: -27.339 tors. eta vs tors. theta energy: -59.119 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: 7, replica: 8 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -631.471005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.471005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.220544 (E_RNA) where: Base-Base interactions energy: -419.045 where: short stacking energy: -191.878 Base-Backbone interact. energy: -0.581 local terms energy: -212.593644 where: bonds (distance) C4'-P energy: -37.637 bonds (distance) P-C4' energy: -46.918 flat angles C4'-P-C4' energy: -48.984 flat angles P-C4'-P energy: -26.170 tors. eta vs tors. theta energy: -52.884 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: 8, replica: 4 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -603.229456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.229456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.037843 (E_RNA) where: Base-Base interactions energy: -406.550 where: short stacking energy: -175.977 Base-Backbone interact. energy: 2.587 local terms energy: -201.074314 where: bonds (distance) C4'-P energy: -37.111 bonds (distance) P-C4' energy: -35.469 flat angles C4'-P-C4' energy: -39.882 flat angles P-C4'-P energy: -35.890 tors. eta vs tors. theta energy: -52.722 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: 9, replica: 10 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -588.273055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.273055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.170996 (E_RNA) where: Base-Base interactions energy: -410.197 where: short stacking energy: -166.076 Base-Backbone interact. energy: -0.227 local terms energy: -179.746529 where: bonds (distance) C4'-P energy: -40.962 bonds (distance) P-C4' energy: -34.932 flat angles C4'-P-C4' energy: -39.621 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -42.352 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: 10, replica: 2 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -573.889317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.889317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.356905 (E_RNA) where: Base-Base interactions energy: -385.985 where: short stacking energy: -154.955 Base-Backbone interact. energy: -0.927 local terms energy: -189.444805 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -34.704 flat angles C4'-P-C4' energy: -48.326 flat angles P-C4'-P energy: -31.510 tors. eta vs tors. theta energy: -45.926 Dist. restrs. and SS energy: 2.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -842.760706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.760706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.671464 (E_RNA) where: Base-Base interactions energy: -597.300 where: short stacking energy: -250.120 Base-Backbone interact. energy: -1.313 local terms energy: -245.058499 where: bonds (distance) C4'-P energy: -42.336 bonds (distance) P-C4' energy: -45.186 flat angles C4'-P-C4' energy: -49.046 flat angles P-C4'-P energy: -31.955 tors. eta vs tors. theta energy: -76.536 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: 2, replica: 7 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -799.061963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.061963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.940736 (E_RNA) where: Base-Base interactions energy: -543.877 where: short stacking energy: -223.946 Base-Backbone interact. energy: -1.668 local terms energy: -256.395172 where: bonds (distance) C4'-P energy: -48.625 bonds (distance) P-C4' energy: -49.213 flat angles C4'-P-C4' energy: -50.283 flat angles P-C4'-P energy: -32.900 tors. eta vs tors. theta energy: -75.375 Dist. restrs. and SS energy: 2.879 (S_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: 489 Temperature: 1.000000 Total energy: -781.266457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.266457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.776735 (E_RNA) where: Base-Base interactions energy: -537.834 where: short stacking energy: -215.684 Base-Backbone interact. energy: -0.519 local terms energy: -244.423764 where: bonds (distance) C4'-P energy: -41.712 bonds (distance) P-C4' energy: -48.689 flat angles C4'-P-C4' energy: -56.553 flat angles P-C4'-P energy: -37.015 tors. eta vs tors. theta energy: -60.455 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: 6 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -758.324001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.324001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.375309 (E_RNA) where: Base-Base interactions energy: -529.110 where: short stacking energy: -202.910 Base-Backbone interact. energy: 0.307 local terms energy: -231.572762 where: bonds (distance) C4'-P energy: -45.712 bonds (distance) P-C4' energy: -49.306 flat angles C4'-P-C4' energy: -44.776 flat angles P-C4'-P energy: -30.153 tors. eta vs tors. theta energy: -61.626 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: 5, replica: 1 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -661.477936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.477936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.101877 (E_RNA) where: Base-Base interactions energy: -442.348 where: short stacking energy: -197.235 Base-Backbone interact. energy: -0.314 local terms energy: -220.439138 where: bonds (distance) C4'-P energy: -43.442 bonds (distance) P-C4' energy: -41.562 flat angles C4'-P-C4' energy: -52.121 flat angles P-C4'-P energy: -31.325 tors. eta vs tors. theta energy: -51.989 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: 3 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -653.380865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.380865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.883104 (E_RNA) where: Base-Base interactions energy: -426.361 where: short stacking energy: -179.551 Base-Backbone interact. energy: -0.317 local terms energy: -228.205409 where: bonds (distance) C4'-P energy: -45.791 bonds (distance) P-C4' energy: -36.545 flat angles C4'-P-C4' energy: -56.709 flat angles P-C4'-P energy: -37.235 tors. eta vs tors. theta energy: -51.925 Dist. restrs. and SS energy: 1.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -639.245579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.245579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.996731 (E_RNA) where: Base-Base interactions energy: -435.062 where: short stacking energy: -176.601 Base-Backbone interact. energy: 0.550 local terms energy: -206.484005 where: bonds (distance) C4'-P energy: -37.585 bonds (distance) P-C4' energy: -40.983 flat angles C4'-P-C4' energy: -49.138 flat angles P-C4'-P energy: -28.294 tors. eta vs tors. theta energy: -50.483 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: 8, replica: 4 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -607.869262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.869262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.052580 (E_RNA) where: Base-Base interactions energy: -400.859 where: short stacking energy: -181.370 Base-Backbone interact. energy: -0.556 local terms energy: -207.637737 where: bonds (distance) C4'-P energy: -37.345 bonds (distance) P-C4' energy: -44.966 flat angles C4'-P-C4' energy: -44.942 flat angles P-C4'-P energy: -35.697 tors. eta vs tors. theta energy: -44.687 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: 9, replica: 10 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -607.385253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.385253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.345341 (E_RNA) where: Base-Base interactions energy: -401.104 where: short stacking energy: -181.903 Base-Backbone interact. energy: 0.352 local terms energy: -207.593333 where: bonds (distance) C4'-P energy: -41.085 bonds (distance) P-C4' energy: -42.004 flat angles C4'-P-C4' energy: -41.757 flat angles P-C4'-P energy: -30.208 tors. eta vs tors. theta energy: -52.540 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: 10, replica: 2 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -574.943329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.943329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.060249 (E_RNA) where: Base-Base interactions energy: -359.237 where: short stacking energy: -155.123 Base-Backbone interact. energy: 0.277 local terms energy: -218.099439 where: bonds (distance) C4'-P energy: -38.321 bonds (distance) P-C4' energy: -41.859 flat angles C4'-P-C4' energy: -49.169 flat angles P-C4'-P energy: -38.559 tors. eta vs tors. theta energy: -50.192 Dist. restrs. and SS energy: 2.117 (S_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: -841.731577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.731577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.321847 (E_RNA) where: Base-Base interactions energy: -575.614 where: short stacking energy: -233.589 Base-Backbone interact. energy: -1.562 local terms energy: -266.145780 where: bonds (distance) C4'-P energy: -53.556 bonds (distance) P-C4' energy: -50.743 flat angles C4'-P-C4' energy: -54.929 flat angles P-C4'-P energy: -34.061 tors. eta vs tors. theta energy: -72.856 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: 2, replica: 7 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -800.503611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.503611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.730843 (E_RNA) where: Base-Base interactions energy: -559.220 where: short stacking energy: -227.847 Base-Backbone interact. energy: -0.149 local terms energy: -242.361330 where: bonds (distance) C4'-P energy: -41.411 bonds (distance) P-C4' energy: -43.593 flat angles C4'-P-C4' energy: -51.659 flat angles P-C4'-P energy: -32.202 tors. eta vs tors. theta energy: -73.497 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: 3, replica: 9 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -786.652855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.652855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.423267 (E_RNA) where: Base-Base interactions energy: -539.699 where: short stacking energy: -216.593 Base-Backbone interact. energy: -1.236 local terms energy: -247.488874 where: bonds (distance) C4'-P energy: -44.870 bonds (distance) P-C4' energy: -51.783 flat angles C4'-P-C4' energy: -52.077 flat angles P-C4'-P energy: -36.420 tors. eta vs tors. theta energy: -62.339 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: 6 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -751.073633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.073633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.380625 (E_RNA) where: Base-Base interactions energy: -525.773 where: short stacking energy: -218.675 Base-Backbone interact. energy: -0.774 local terms energy: -225.833254 where: bonds (distance) C4'-P energy: -48.440 bonds (distance) P-C4' energy: -39.950 flat angles C4'-P-C4' energy: -45.335 flat angles P-C4'-P energy: -31.768 tors. eta vs tors. theta energy: -60.340 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: 1 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -657.887121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.887121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.367443 (E_RNA) where: Base-Base interactions energy: -431.435 where: short stacking energy: -197.867 Base-Backbone interact. energy: -1.935 local terms energy: -226.996822 where: bonds (distance) C4'-P energy: -41.386 bonds (distance) P-C4' energy: -48.325 flat angles C4'-P-C4' energy: -49.580 flat angles P-C4'-P energy: -29.414 tors. eta vs tors. theta energy: -58.291 Dist. restrs. and SS energy: 2.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -641.506652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.506652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.353861 (E_RNA) where: Base-Base interactions energy: -425.403 where: short stacking energy: -179.249 Base-Backbone interact. energy: -0.222 local terms energy: -217.728687 where: bonds (distance) C4'-P energy: -42.021 bonds (distance) P-C4' energy: -51.226 flat angles C4'-P-C4' energy: -45.078 flat angles P-C4'-P energy: -27.455 tors. eta vs tors. theta energy: -51.949 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: 7, replica: 8 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -632.477366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.477366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.093005 (E_RNA) where: Base-Base interactions energy: -422.445 where: short stacking energy: -182.206 Base-Backbone interact. energy: 4.948 local terms energy: -216.595564 where: bonds (distance) C4'-P energy: -45.570 bonds (distance) P-C4' energy: -47.959 flat angles C4'-P-C4' energy: -47.891 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -50.065 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: 8, replica: 4 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -613.108006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.108006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.708621 (E_RNA) where: Base-Base interactions energy: -418.221 where: short stacking energy: -176.642 Base-Backbone interact. energy: -0.272 local terms energy: -196.215394 where: bonds (distance) C4'-P energy: -41.029 bonds (distance) P-C4' energy: -41.634 flat angles C4'-P-C4' energy: -44.041 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -44.896 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: 9, replica: 2 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -589.995155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.995155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.493072 (E_RNA) where: Base-Base interactions energy: -398.601 where: short stacking energy: -165.498 Base-Backbone interact. energy: -2.136 local terms energy: -191.755688 where: bonds (distance) C4'-P energy: -40.702 bonds (distance) P-C4' energy: -41.984 flat angles C4'-P-C4' energy: -34.390 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: -49.269 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: 10, replica: 10 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -604.085052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.085052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.560506 (E_RNA) where: Base-Base interactions energy: -396.574 where: short stacking energy: -175.121 Base-Backbone interact. energy: -1.085 local terms energy: -208.901780 where: bonds (distance) C4'-P energy: -36.541 bonds (distance) P-C4' energy: -45.545 flat angles C4'-P-C4' energy: -46.967 flat angles P-C4'-P energy: -29.342 tors. eta vs tors. theta energy: -50.506 Dist. restrs. and SS energy: 2.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -840.214052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.214052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.499799 (E_RNA) where: Base-Base interactions energy: -577.381 where: short stacking energy: -235.739 Base-Backbone interact. energy: -0.040 local terms energy: -264.078637 where: bonds (distance) C4'-P energy: -44.496 bonds (distance) P-C4' energy: -53.890 flat angles C4'-P-C4' energy: -55.286 flat angles P-C4'-P energy: -39.834 tors. eta vs tors. theta energy: -70.574 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: 2, replica: 9 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -804.038774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.038774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.957005 (E_RNA) where: Base-Base interactions energy: -559.898 where: short stacking energy: -237.967 Base-Backbone interact. energy: 0.652 local terms energy: -245.711003 where: bonds (distance) C4'-P energy: -38.967 bonds (distance) P-C4' energy: -38.046 flat angles C4'-P-C4' energy: -54.966 flat angles P-C4'-P energy: -35.532 tors. eta vs tors. theta energy: -78.201 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -784.364744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.364744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.036463 (E_RNA) where: Base-Base interactions energy: -542.350 where: short stacking energy: -224.520 Base-Backbone interact. energy: -0.231 local terms energy: -242.456095 where: bonds (distance) C4'-P energy: -40.934 bonds (distance) P-C4' energy: -57.100 flat angles C4'-P-C4' energy: -44.013 flat angles P-C4'-P energy: -28.110 tors. eta vs tors. theta energy: -72.299 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: 4, replica: 6 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -739.463758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.463758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.998556 (E_RNA) where: Base-Base interactions energy: -508.709 where: short stacking energy: -207.601 Base-Backbone interact. energy: -0.540 local terms energy: -230.749781 where: bonds (distance) C4'-P energy: -42.922 bonds (distance) P-C4' energy: -48.709 flat angles C4'-P-C4' energy: -51.401 flat angles P-C4'-P energy: -34.727 tors. eta vs tors. theta energy: -52.991 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -673.731758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.731758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.087536 (E_RNA) where: Base-Base interactions energy: -456.875 where: short stacking energy: -198.196 Base-Backbone interact. energy: -0.156 local terms energy: -219.055889 where: bonds (distance) C4'-P energy: -38.007 bonds (distance) P-C4' energy: -45.970 flat angles C4'-P-C4' energy: -51.339 flat angles P-C4'-P energy: -30.202 tors. eta vs tors. theta energy: -53.539 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: 6, replica: 3 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -656.943608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.943608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.592735 (E_RNA) where: Base-Base interactions energy: -427.350 where: short stacking energy: -201.094 Base-Backbone interact. energy: -0.205 local terms energy: -231.038608 where: bonds (distance) C4'-P energy: -36.175 bonds (distance) P-C4' energy: -48.431 flat angles C4'-P-C4' energy: -55.460 flat angles P-C4'-P energy: -28.135 tors. eta vs tors. theta energy: -62.837 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: 7, replica: 8 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -619.278487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.278487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.130324 (E_RNA) where: Base-Base interactions energy: -421.681 where: short stacking energy: -175.385 Base-Backbone interact. energy: -1.349 local terms energy: -197.100332 where: bonds (distance) C4'-P energy: -43.847 bonds (distance) P-C4' energy: -44.105 flat angles C4'-P-C4' energy: -38.803 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -45.895 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -616.895521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.895521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.642209 (E_RNA) where: Base-Base interactions energy: -417.789 where: short stacking energy: -182.418 Base-Backbone interact. energy: -0.456 local terms energy: -200.396890 where: bonds (distance) C4'-P energy: -34.464 bonds (distance) P-C4' energy: -43.926 flat angles C4'-P-C4' energy: -41.250 flat angles P-C4'-P energy: -31.432 tors. eta vs tors. theta energy: -49.325 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: 9, replica: 2 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -598.639849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.639849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.143180 (E_RNA) where: Base-Base interactions energy: -406.989 where: short stacking energy: -172.806 Base-Backbone interact. energy: -0.539 local terms energy: -193.615217 where: bonds (distance) C4'-P energy: -41.468 bonds (distance) P-C4' energy: -39.784 flat angles C4'-P-C4' energy: -35.237 flat angles P-C4'-P energy: -29.920 tors. eta vs tors. theta energy: -47.207 Dist. restrs. and SS energy: 2.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -577.713871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.713871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.419929 (E_RNA) where: Base-Base interactions energy: -378.503 where: short stacking energy: -163.004 Base-Backbone interact. energy: 0.070 local terms energy: -200.986902 where: bonds (distance) C4'-P energy: -43.004 bonds (distance) P-C4' energy: -40.134 flat angles C4'-P-C4' energy: -46.034 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -49.010 Dist. restrs. and SS energy: 1.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -838.284438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.284438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.795667 (E_RNA) where: Base-Base interactions energy: -578.424 where: short stacking energy: -234.683 Base-Backbone interact. energy: -0.431 local terms energy: -260.940959 where: bonds (distance) C4'-P energy: -43.562 bonds (distance) P-C4' energy: -46.893 flat angles C4'-P-C4' energy: -59.163 flat angles P-C4'-P energy: -35.282 tors. eta vs tors. theta energy: -76.042 Dist. restrs. and SS energy: 1.511 (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: 9 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -807.968106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.968106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.731371 (E_RNA) where: Base-Base interactions energy: -554.919 where: short stacking energy: -239.153 Base-Backbone interact. energy: -0.632 local terms energy: -254.179982 where: bonds (distance) C4'-P energy: -50.454 bonds (distance) P-C4' energy: -42.134 flat angles C4'-P-C4' energy: -54.672 flat angles P-C4'-P energy: -28.267 tors. eta vs tors. theta energy: -78.653 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: 3, replica: 6 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -758.117765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.117765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.784295 (E_RNA) where: Base-Base interactions energy: -526.101 where: short stacking energy: -219.241 Base-Backbone interact. energy: 0.241 local terms energy: -233.924690 where: bonds (distance) C4'-P energy: -41.783 bonds (distance) P-C4' energy: -45.235 flat angles C4'-P-C4' energy: -47.576 flat angles P-C4'-P energy: -36.647 tors. eta vs tors. theta energy: -62.684 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: 4, replica: 7 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -785.325530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.325530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.004658 (E_RNA) where: Base-Base interactions energy: -549.220 where: short stacking energy: -231.929 Base-Backbone interact. energy: -0.352 local terms energy: -236.433014 where: bonds (distance) C4'-P energy: -39.794 bonds (distance) P-C4' energy: -36.893 flat angles C4'-P-C4' energy: -52.086 flat angles P-C4'-P energy: -35.189 tors. eta vs tors. theta energy: -72.471 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: 5, replica: 1 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -672.903297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.903297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.437790 (E_RNA) where: Base-Base interactions energy: -473.031 where: short stacking energy: -213.436 Base-Backbone interact. energy: -0.508 local terms energy: -200.899199 where: bonds (distance) C4'-P energy: -31.903 bonds (distance) P-C4' energy: -38.478 flat angles C4'-P-C4' energy: -45.508 flat angles P-C4'-P energy: -25.647 tors. eta vs tors. theta energy: -59.363 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: 6, replica: 3 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -661.409587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.409587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.113516 (E_RNA) where: Base-Base interactions energy: -439.890 where: short stacking energy: -200.450 Base-Backbone interact. energy: -0.239 local terms energy: -222.984644 where: bonds (distance) C4'-P energy: -34.728 bonds (distance) P-C4' energy: -45.550 flat angles C4'-P-C4' energy: -49.192 flat angles P-C4'-P energy: -35.558 tors. eta vs tors. theta energy: -57.956 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: 4 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -632.216078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.216078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.705209 (E_RNA) where: Base-Base interactions energy: -407.631 where: short stacking energy: -185.455 Base-Backbone interact. energy: -1.813 local terms energy: -224.261502 where: bonds (distance) C4'-P energy: -48.567 bonds (distance) P-C4' energy: -47.050 flat angles C4'-P-C4' energy: -38.000 flat angles P-C4'-P energy: -36.796 tors. eta vs tors. theta energy: -53.849 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: 8 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -613.365021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.365021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.917400 (E_RNA) where: Base-Base interactions energy: -404.804 where: short stacking energy: -177.646 Base-Backbone interact. energy: -0.637 local terms energy: -208.476901 where: bonds (distance) C4'-P energy: -40.727 bonds (distance) P-C4' energy: -42.366 flat angles C4'-P-C4' energy: -36.384 flat angles P-C4'-P energy: -31.075 tors. eta vs tors. theta energy: -57.925 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -600.233833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.233833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.452023 (E_RNA) where: Base-Base interactions energy: -402.530 where: short stacking energy: -169.581 Base-Backbone interact. energy: -2.710 local terms energy: -196.212545 where: bonds (distance) C4'-P energy: -45.802 bonds (distance) P-C4' energy: -37.335 flat angles C4'-P-C4' energy: -48.056 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -43.479 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: 2 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -575.763514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.763514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.712621 (E_RNA) where: Base-Base interactions energy: -369.904 where: short stacking energy: -162.063 Base-Backbone interact. energy: -0.142 local terms energy: -208.667039 where: bonds (distance) C4'-P energy: -45.487 bonds (distance) P-C4' energy: -41.878 flat angles C4'-P-C4' energy: -41.491 flat angles P-C4'-P energy: -31.553 tors. eta vs tors. theta energy: -48.257 Dist. restrs. and SS energy: 2.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -843.043698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.043698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.324572 (E_RNA) where: Base-Base interactions energy: -592.978 where: short stacking energy: -251.222 Base-Backbone interact. energy: -1.094 local terms energy: -252.252713 where: bonds (distance) C4'-P energy: -45.327 bonds (distance) P-C4' energy: -48.531 flat angles C4'-P-C4' energy: -54.799 flat angles P-C4'-P energy: -35.296 tors. eta vs tors. theta energy: -68.300 Dist. restrs. and SS energy: 3.281 (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: 9 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -821.393260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.393260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.936486 (E_RNA) where: Base-Base interactions energy: -571.723 where: short stacking energy: -250.740 Base-Backbone interact. energy: -0.950 local terms energy: -251.264220 where: bonds (distance) C4'-P energy: -44.865 bonds (distance) P-C4' energy: -41.738 flat angles C4'-P-C4' energy: -52.616 flat angles P-C4'-P energy: -37.470 tors. eta vs tors. theta energy: -74.575 Dist. restrs. and SS energy: 2.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -763.209337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.209337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.097334 (E_RNA) where: Base-Base interactions energy: -511.689 where: short stacking energy: -211.974 Base-Backbone interact. energy: -1.226 local terms energy: -252.182026 where: bonds (distance) C4'-P energy: -55.199 bonds (distance) P-C4' energy: -47.344 flat angles C4'-P-C4' energy: -45.362 flat angles P-C4'-P energy: -37.970 tors. eta vs tors. theta energy: -66.308 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: 4, replica: 7 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -761.983101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.983101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.687110 (E_RNA) where: Base-Base interactions energy: -518.817 where: short stacking energy: -216.314 Base-Backbone interact. energy: -1.166 local terms energy: -244.704511 where: bonds (distance) C4'-P energy: -37.675 bonds (distance) P-C4' energy: -44.972 flat angles C4'-P-C4' energy: -50.808 flat angles P-C4'-P energy: -37.807 tors. eta vs tors. theta energy: -73.443 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: 5, replica: 1 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -662.785668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.785668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.133394 (E_RNA) where: Base-Base interactions energy: -431.718 where: short stacking energy: -203.069 Base-Backbone interact. energy: 2.020 local terms energy: -234.436206 where: bonds (distance) C4'-P energy: -40.019 bonds (distance) P-C4' energy: -42.035 flat angles C4'-P-C4' energy: -51.697 flat angles P-C4'-P energy: -39.263 tors. eta vs tors. theta energy: -61.423 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: 6, replica: 3 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -635.931293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.931293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.792467 (E_RNA) where: Base-Base interactions energy: -413.543 where: short stacking energy: -179.249 Base-Backbone interact. energy: -1.444 local terms energy: -222.806004 where: bonds (distance) C4'-P energy: -46.910 bonds (distance) P-C4' energy: -50.061 flat angles C4'-P-C4' energy: -40.676 flat angles P-C4'-P energy: -29.913 tors. eta vs tors. theta energy: -55.246 Dist. restrs. and SS energy: 1.861 (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: 4 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -645.873873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.873873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.074228 (E_RNA) where: Base-Base interactions energy: -417.228 where: short stacking energy: -185.262 Base-Backbone interact. energy: -0.392 local terms energy: -230.454556 where: bonds (distance) C4'-P energy: -36.264 bonds (distance) P-C4' energy: -44.316 flat angles C4'-P-C4' energy: -51.570 flat angles P-C4'-P energy: -35.759 tors. eta vs tors. theta energy: -62.546 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: 8, replica: 8 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -620.634289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.634289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.822954 (E_RNA) where: Base-Base interactions energy: -427.913 where: short stacking energy: -192.560 Base-Backbone interact. energy: -0.341 local terms energy: -194.568575 where: bonds (distance) C4'-P energy: -38.481 bonds (distance) P-C4' energy: -20.642 flat angles C4'-P-C4' energy: -50.280 flat angles P-C4'-P energy: -27.351 tors. eta vs tors. theta energy: -57.815 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: 9, replica: 10 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -594.865805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.865805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.929870 (E_RNA) where: Base-Base interactions energy: -401.986 where: short stacking energy: -159.969 Base-Backbone interact. energy: -0.129 local terms energy: -193.815580 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -40.303 flat angles C4'-P-C4' energy: -46.222 flat angles P-C4'-P energy: -33.772 tors. eta vs tors. theta energy: -49.505 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: 10, replica: 2 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -576.732492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.732492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.136054 (E_RNA) where: Base-Base interactions energy: -392.648 where: short stacking energy: -186.778 Base-Backbone interact. energy: -0.548 local terms energy: -183.940870 where: bonds (distance) C4'-P energy: -28.997 bonds (distance) P-C4' energy: -34.834 flat angles C4'-P-C4' energy: -36.960 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -57.770 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -843.269615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.269615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.943217 (E_RNA) where: Base-Base interactions energy: -581.794 where: short stacking energy: -238.303 Base-Backbone interact. energy: -1.382 local terms energy: -261.767730 where: bonds (distance) C4'-P energy: -48.595 bonds (distance) P-C4' energy: -46.541 flat angles C4'-P-C4' energy: -59.509 flat angles P-C4'-P energy: -33.012 tors. eta vs tors. theta energy: -74.110 Dist. restrs. and SS energy: 1.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -808.903883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.903883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.431906 (E_RNA) where: Base-Base interactions energy: -554.058 where: short stacking energy: -234.168 Base-Backbone interact. energy: -1.364 local terms energy: -254.009637 where: bonds (distance) C4'-P energy: -44.157 bonds (distance) P-C4' energy: -47.281 flat angles C4'-P-C4' energy: -56.247 flat angles P-C4'-P energy: -34.332 tors. eta vs tors. theta energy: -71.993 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: 6 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -779.028544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.028544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.102512 (E_RNA) where: Base-Base interactions energy: -543.922 where: short stacking energy: -224.598 Base-Backbone interact. energy: -1.045 local terms energy: -235.135521 where: bonds (distance) C4'-P energy: -34.332 bonds (distance) P-C4' energy: -43.800 flat angles C4'-P-C4' energy: -52.309 flat angles P-C4'-P energy: -38.413 tors. eta vs tors. theta energy: -66.282 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: 4, replica: 7 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -771.123605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.123605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.311685 (E_RNA) where: Base-Base interactions energy: -528.533 where: short stacking energy: -227.676 Base-Backbone interact. energy: 1.211 local terms energy: -244.990379 where: bonds (distance) C4'-P energy: -40.725 bonds (distance) P-C4' energy: -48.991 flat angles C4'-P-C4' energy: -54.783 flat angles P-C4'-P energy: -32.066 tors. eta vs tors. theta energy: -68.425 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: 5, replica: 1 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -659.887264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.887264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.016999 (E_RNA) where: Base-Base interactions energy: -421.541 where: short stacking energy: -176.185 Base-Backbone interact. energy: -0.902 local terms energy: -239.573872 where: bonds (distance) C4'-P energy: -48.812 bonds (distance) P-C4' energy: -49.063 flat angles C4'-P-C4' energy: -52.467 flat angles P-C4'-P energy: -33.787 tors. eta vs tors. theta energy: -55.445 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: 6, replica: 3 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -632.018703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.018703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.793122 (E_RNA) where: Base-Base interactions energy: -424.664 where: short stacking energy: -172.119 Base-Backbone interact. energy: -0.408 local terms energy: -207.720528 where: bonds (distance) C4'-P energy: -39.967 bonds (distance) P-C4' energy: -43.424 flat angles C4'-P-C4' energy: -45.503 flat angles P-C4'-P energy: -29.578 tors. eta vs tors. theta energy: -49.249 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -626.997426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.997426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.253613 (E_RNA) where: Base-Base interactions energy: -406.799 where: short stacking energy: -180.975 Base-Backbone interact. energy: -0.468 local terms energy: -221.986179 where: bonds (distance) C4'-P energy: -43.040 bonds (distance) P-C4' energy: -46.890 flat angles C4'-P-C4' energy: -45.794 flat angles P-C4'-P energy: -29.065 tors. eta vs tors. theta energy: -57.197 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: 8, replica: 4 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -603.542402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.542402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.020745 (E_RNA) where: Base-Base interactions energy: -430.823 where: short stacking energy: -160.846 Base-Backbone interact. energy: 4.512 local terms energy: -177.709866 where: bonds (distance) C4'-P energy: -35.440 bonds (distance) P-C4' energy: -39.050 flat angles C4'-P-C4' energy: -42.467 flat angles P-C4'-P energy: -19.689 tors. eta vs tors. theta energy: -41.064 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: 494 Temperature: 1.300000 Total energy: -572.948495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.948495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.669415 (E_RNA) where: Base-Base interactions energy: -385.643 where: short stacking energy: -164.563 Base-Backbone interact. energy: -0.019 local terms energy: -190.007688 where: bonds (distance) C4'-P energy: -36.264 bonds (distance) P-C4' energy: -37.525 flat angles C4'-P-C4' energy: -43.537 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -50.669 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: 10, replica: 10 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -615.241506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.241506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.995761 (E_RNA) where: Base-Base interactions energy: -397.908 where: short stacking energy: -181.462 Base-Backbone interact. energy: 0.972 local terms energy: -219.059924 where: bonds (distance) C4'-P energy: -41.682 bonds (distance) P-C4' energy: -37.461 flat angles C4'-P-C4' energy: -51.641 flat angles P-C4'-P energy: -29.815 tors. eta vs tors. theta energy: -58.462 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: 5 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -855.247157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.247157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.426295 (E_RNA) where: Base-Base interactions energy: -593.351 where: short stacking energy: -241.640 Base-Backbone interact. energy: -1.100 local terms energy: -260.974550 where: bonds (distance) C4'-P energy: -45.842 bonds (distance) P-C4' energy: -52.937 flat angles C4'-P-C4' energy: -57.557 flat angles P-C4'-P energy: -34.810 tors. eta vs tors. theta energy: -69.829 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -812.717312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.717312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.969920 (E_RNA) where: Base-Base interactions energy: -545.924 where: short stacking energy: -231.652 Base-Backbone interact. energy: -0.623 local terms energy: -267.422111 where: bonds (distance) C4'-P energy: -49.872 bonds (distance) P-C4' energy: -52.541 flat angles C4'-P-C4' energy: -52.987 flat angles P-C4'-P energy: -37.823 tors. eta vs tors. theta energy: -74.200 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: 3, replica: 6 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -787.535175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.535175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.394991 (E_RNA) where: Base-Base interactions energy: -535.842 where: short stacking energy: -226.180 Base-Backbone interact. energy: -0.387 local terms energy: -253.166173 where: bonds (distance) C4'-P energy: -50.331 bonds (distance) P-C4' energy: -52.803 flat angles C4'-P-C4' energy: -48.594 flat angles P-C4'-P energy: -38.602 tors. eta vs tors. theta energy: -62.837 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: 4, replica: 7 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -786.147438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.147438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.157697 (E_RNA) where: Base-Base interactions energy: -538.130 where: short stacking energy: -222.370 Base-Backbone interact. energy: 1.828 local terms energy: -250.855779 where: bonds (distance) C4'-P energy: -48.602 bonds (distance) P-C4' energy: -46.863 flat angles C4'-P-C4' energy: -54.314 flat angles P-C4'-P energy: -29.411 tors. eta vs tors. theta energy: -71.666 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: 5, replica: 1 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -683.171672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.171672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.795838 (E_RNA) where: Base-Base interactions energy: -466.643 where: short stacking energy: -203.271 Base-Backbone interact. energy: -0.199 local terms energy: -216.954433 where: bonds (distance) C4'-P energy: -42.243 bonds (distance) P-C4' energy: -35.287 flat angles C4'-P-C4' energy: -44.509 flat angles P-C4'-P energy: -33.051 tors. eta vs tors. theta energy: -61.864 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: 6, replica: 8 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -652.936131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.936131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.613698 (E_RNA) where: Base-Base interactions energy: -425.291 where: short stacking energy: -189.211 Base-Backbone interact. energy: 0.070 local terms energy: -230.392586 where: bonds (distance) C4'-P energy: -45.182 bonds (distance) P-C4' energy: -48.271 flat angles C4'-P-C4' energy: -44.045 flat angles P-C4'-P energy: -31.953 tors. eta vs tors. theta energy: -60.941 Dist. restrs. and SS energy: 2.678 (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: 3 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -631.584077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.584077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.328938 (E_RNA) where: Base-Base interactions energy: -419.291 where: short stacking energy: -175.208 Base-Backbone interact. energy: -0.995 local terms energy: -212.043552 where: bonds (distance) C4'-P energy: -39.464 bonds (distance) P-C4' energy: -46.807 flat angles C4'-P-C4' energy: -40.593 flat angles P-C4'-P energy: -30.245 tors. eta vs tors. theta energy: -54.935 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -618.099455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.099455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.111073 (E_RNA) where: Base-Base interactions energy: -412.389 where: short stacking energy: -186.209 Base-Backbone interact. energy: -0.162 local terms energy: -206.559485 where: bonds (distance) C4'-P energy: -36.218 bonds (distance) P-C4' energy: -38.685 flat angles C4'-P-C4' energy: -46.336 flat angles P-C4'-P energy: -31.433 tors. eta vs tors. theta energy: -53.887 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: 495 Temperature: 1.300000 Total energy: -576.408308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.408308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.315220 (E_RNA) where: Base-Base interactions energy: -398.637 where: short stacking energy: -166.044 Base-Backbone interact. energy: -0.399 local terms energy: -182.279154 where: bonds (distance) C4'-P energy: -34.066 bonds (distance) P-C4' energy: -39.775 flat angles C4'-P-C4' energy: -38.899 flat angles P-C4'-P energy: -28.307 tors. eta vs tors. theta energy: -41.232 Dist. restrs. and SS energy: 4.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -586.424862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.424862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.227868 (E_RNA) where: Base-Base interactions energy: -395.037 where: short stacking energy: -157.100 Base-Backbone interact. energy: -0.659 local terms energy: -192.531478 where: bonds (distance) C4'-P energy: -35.994 bonds (distance) P-C4' energy: -34.041 flat angles C4'-P-C4' energy: -50.623 flat angles P-C4'-P energy: -28.724 tors. eta vs tors. theta energy: -43.149 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: 1, replica: 5 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -835.874874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.874874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.957461 (E_RNA) where: Base-Base interactions energy: -580.458 where: short stacking energy: -232.144 Base-Backbone interact. energy: -0.867 local terms energy: -255.632440 where: bonds (distance) C4'-P energy: -49.148 bonds (distance) P-C4' energy: -49.993 flat angles C4'-P-C4' energy: -54.550 flat angles P-C4'-P energy: -33.008 tors. eta vs tors. theta energy: -68.934 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: 2, replica: 9 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -819.297704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.297704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.261177 (E_RNA) where: Base-Base interactions energy: -558.671 where: short stacking energy: -236.790 Base-Backbone interact. energy: 0.832 local terms energy: -262.422803 where: bonds (distance) C4'-P energy: -43.947 bonds (distance) P-C4' energy: -44.842 flat angles C4'-P-C4' energy: -57.364 flat angles P-C4'-P energy: -34.973 tors. eta vs tors. theta energy: -81.297 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: 3, replica: 7 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -783.178655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.178655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.731370 (E_RNA) where: Base-Base interactions energy: -544.993 where: short stacking energy: -224.885 Base-Backbone interact. energy: -1.747 local terms energy: -236.991212 where: bonds (distance) C4'-P energy: -48.434 bonds (distance) P-C4' energy: -39.592 flat angles C4'-P-C4' energy: -48.856 flat angles P-C4'-P energy: -31.720 tors. eta vs tors. theta energy: -68.389 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: 4, replica: 6 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -750.761759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.761759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.289502 (E_RNA) where: Base-Base interactions energy: -514.753 where: short stacking energy: -216.897 Base-Backbone interact. energy: -1.935 local terms energy: -234.601734 where: bonds (distance) C4'-P energy: -46.568 bonds (distance) P-C4' energy: -48.808 flat angles C4'-P-C4' energy: -51.244 flat angles P-C4'-P energy: -31.036 tors. eta vs tors. theta energy: -56.946 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: 1 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -670.226713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.226713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.591058 (E_RNA) where: Base-Base interactions energy: -451.874 where: short stacking energy: -203.512 Base-Backbone interact. energy: -0.125 local terms energy: -219.591769 where: bonds (distance) C4'-P energy: -41.789 bonds (distance) P-C4' energy: -39.295 flat angles C4'-P-C4' energy: -51.327 flat angles P-C4'-P energy: -31.064 tors. eta vs tors. theta energy: -56.117 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: 6, replica: 8 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -651.187013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.187013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.548974 (E_RNA) where: Base-Base interactions energy: -437.000 where: short stacking energy: -187.517 Base-Backbone interact. energy: -1.483 local terms energy: -215.065846 where: bonds (distance) C4'-P energy: -29.921 bonds (distance) P-C4' energy: -53.329 flat angles C4'-P-C4' energy: -44.665 flat angles P-C4'-P energy: -34.556 tors. eta vs tors. theta energy: -52.594 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: 7, replica: 4 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -627.490997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.490997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.437622 (E_RNA) where: Base-Base interactions energy: -419.617 where: short stacking energy: -182.297 Base-Backbone interact. energy: -0.841 local terms energy: -207.980188 where: bonds (distance) C4'-P energy: -44.629 bonds (distance) P-C4' energy: -43.482 flat angles C4'-P-C4' energy: -40.812 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -53.630 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: 8, replica: 3 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -631.064326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.064326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.610725 (E_RNA) where: Base-Base interactions energy: -430.405 where: short stacking energy: -186.999 Base-Backbone interact. energy: 0.515 local terms energy: -201.720826 where: bonds (distance) C4'-P energy: -40.425 bonds (distance) P-C4' energy: -36.385 flat angles C4'-P-C4' energy: -39.630 flat angles P-C4'-P energy: -39.885 tors. eta vs tors. theta energy: -45.397 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: 10 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -598.156444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.156444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.933619 (E_RNA) where: Base-Base interactions energy: -388.523 where: short stacking energy: -180.176 Base-Backbone interact. energy: -0.406 local terms energy: -210.004364 where: bonds (distance) C4'-P energy: -36.576 bonds (distance) P-C4' energy: -41.643 flat angles C4'-P-C4' energy: -54.319 flat angles P-C4'-P energy: -27.130 tors. eta vs tors. theta energy: -50.336 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: 2 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -577.150662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.150662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.640867 (E_RNA) where: Base-Base interactions energy: -389.226 where: short stacking energy: -164.623 Base-Backbone interact. energy: 3.913 local terms energy: -193.328419 where: bonds (distance) C4'-P energy: -39.782 bonds (distance) P-C4' energy: -37.849 flat angles C4'-P-C4' energy: -47.467 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -45.425 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: 1, replica: 5 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -836.305632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.305632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.793247 (E_RNA) where: Base-Base interactions energy: -592.553 where: short stacking energy: -232.627 Base-Backbone interact. energy: 0.724 local terms energy: -245.964523 where: bonds (distance) C4'-P energy: -46.561 bonds (distance) P-C4' energy: -45.446 flat angles C4'-P-C4' energy: -53.992 flat angles P-C4'-P energy: -28.696 tors. eta vs tors. theta energy: -71.270 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: 2, replica: 9 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -801.829346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.829346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.726582 (E_RNA) where: Base-Base interactions energy: -549.534 where: short stacking energy: -230.560 Base-Backbone interact. energy: -0.160 local terms energy: -253.032547 where: bonds (distance) C4'-P energy: -44.846 bonds (distance) P-C4' energy: -43.958 flat angles C4'-P-C4' energy: -54.595 flat angles P-C4'-P energy: -36.087 tors. eta vs tors. theta energy: -73.547 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -776.394637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.394637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.006461 (E_RNA) where: Base-Base interactions energy: -531.132 where: short stacking energy: -235.184 Base-Backbone interact. energy: -1.092 local terms energy: -244.782515 where: bonds (distance) C4'-P energy: -47.182 bonds (distance) P-C4' energy: -41.695 flat angles C4'-P-C4' energy: -52.210 flat angles P-C4'-P energy: -34.679 tors. eta vs tors. theta energy: -69.017 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -746.618831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.618831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.553938 (E_RNA) where: Base-Base interactions energy: -525.880 where: short stacking energy: -209.409 Base-Backbone interact. energy: -0.888 local terms energy: -220.786234 where: bonds (distance) C4'-P energy: -41.246 bonds (distance) P-C4' energy: -47.735 flat angles C4'-P-C4' energy: -49.639 flat angles P-C4'-P energy: -32.556 tors. eta vs tors. theta energy: -49.610 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: 5, replica: 1 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -663.298519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.298519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.325425 (E_RNA) where: Base-Base interactions energy: -441.574 where: short stacking energy: -206.638 Base-Backbone interact. energy: -0.221 local terms energy: -223.530865 where: bonds (distance) C4'-P energy: -44.048 bonds (distance) P-C4' energy: -45.991 flat angles C4'-P-C4' energy: -41.452 flat angles P-C4'-P energy: -31.109 tors. eta vs tors. theta energy: -60.931 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: 8 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -655.949282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.949282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.010922 (E_RNA) where: Base-Base interactions energy: -441.722 where: short stacking energy: -190.939 Base-Backbone interact. energy: -0.089 local terms energy: -216.200124 where: bonds (distance) C4'-P energy: -45.927 bonds (distance) P-C4' energy: -32.886 flat angles C4'-P-C4' energy: -51.001 flat angles P-C4'-P energy: -27.222 tors. eta vs tors. theta energy: -59.164 Dist. restrs. and SS energy: 2.062 (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: 4 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -610.080573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.080573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.955808 (E_RNA) where: Base-Base interactions energy: -412.930 where: short stacking energy: -184.570 Base-Backbone interact. energy: -1.858 local terms energy: -197.168514 where: bonds (distance) C4'-P energy: -44.712 bonds (distance) P-C4' energy: -36.178 flat angles C4'-P-C4' energy: -41.915 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -50.829 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: 8, replica: 10 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -604.974988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.974988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.762681 (E_RNA) where: Base-Base interactions energy: -397.221 where: short stacking energy: -176.455 Base-Backbone interact. energy: -0.403 local terms energy: -208.138666 where: bonds (distance) C4'-P energy: -40.165 bonds (distance) P-C4' energy: -42.066 flat angles C4'-P-C4' energy: -43.749 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -57.511 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -588.649262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.649262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.238274 (E_RNA) where: Base-Base interactions energy: -393.202 where: short stacking energy: -181.607 Base-Backbone interact. energy: 0.287 local terms energy: -197.323743 where: bonds (distance) C4'-P energy: -36.573 bonds (distance) P-C4' energy: -41.476 flat angles C4'-P-C4' energy: -44.285 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -52.484 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: 10, replica: 2 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -590.482692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.482692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.783489 (E_RNA) where: Base-Base interactions energy: -381.563 where: short stacking energy: -173.073 Base-Backbone interact. energy: 0.546 local terms energy: -210.766396 where: bonds (distance) C4'-P energy: -46.522 bonds (distance) P-C4' energy: -42.097 flat angles C4'-P-C4' energy: -43.331 flat angles P-C4'-P energy: -26.394 tors. eta vs tors. theta energy: -52.422 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: 1, replica: 5 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -833.571258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.571258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.079351 (E_RNA) where: Base-Base interactions energy: -585.254 where: short stacking energy: -244.130 Base-Backbone interact. energy: -0.573 local terms energy: -249.252810 where: bonds (distance) C4'-P energy: -50.439 bonds (distance) P-C4' energy: -51.784 flat angles C4'-P-C4' energy: -53.545 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: -67.293 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: 9 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -806.488979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.488979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.448826 (E_RNA) where: Base-Base interactions energy: -531.855 where: short stacking energy: -220.817 Base-Backbone interact. energy: -1.273 local terms energy: -275.320935 where: bonds (distance) C4'-P energy: -49.076 bonds (distance) P-C4' energy: -54.705 flat angles C4'-P-C4' energy: -54.956 flat angles P-C4'-P energy: -41.259 tors. eta vs tors. theta energy: -75.324 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: 3, replica: 7 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -788.631639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.631639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.822639 (E_RNA) where: Base-Base interactions energy: -543.919 where: short stacking energy: -221.093 Base-Backbone interact. energy: -0.663 local terms energy: -245.240293 where: bonds (distance) C4'-P energy: -41.355 bonds (distance) P-C4' energy: -42.721 flat angles C4'-P-C4' energy: -56.972 flat angles P-C4'-P energy: -31.871 tors. eta vs tors. theta energy: -72.321 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: 4, replica: 6 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -737.449521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.449521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.590219 (E_RNA) where: Base-Base interactions energy: -516.866 where: short stacking energy: -212.163 Base-Backbone interact. energy: -0.566 local terms energy: -220.158333 where: bonds (distance) C4'-P energy: -33.899 bonds (distance) P-C4' energy: -37.205 flat angles C4'-P-C4' energy: -50.960 flat angles P-C4'-P energy: -35.863 tors. eta vs tors. theta energy: -62.232 Dist. restrs. and SS energy: 0.141 (S_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: 498 Temperature: 1.100000 Total energy: -690.489161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.489161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.441486 (E_RNA) where: Base-Base interactions energy: -448.589 where: short stacking energy: -208.584 Base-Backbone interact. energy: -1.157 local terms energy: -242.695804 where: bonds (distance) C4'-P energy: -47.846 bonds (distance) P-C4' energy: -41.879 flat angles C4'-P-C4' energy: -48.315 flat angles P-C4'-P energy: -35.730 tors. eta vs tors. theta energy: -68.926 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: 6, replica: 8 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -662.116284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.116284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.546600 (E_RNA) where: Base-Base interactions energy: -443.921 where: short stacking energy: -203.013 Base-Backbone interact. energy: -0.601 local terms energy: -219.024955 where: bonds (distance) C4'-P energy: -45.805 bonds (distance) P-C4' energy: -33.913 flat angles C4'-P-C4' energy: -43.247 flat angles P-C4'-P energy: -33.364 tors. eta vs tors. theta energy: -62.696 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: 4 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -623.247263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.247263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.374931 (E_RNA) where: Base-Base interactions energy: -412.997 where: short stacking energy: -167.594 Base-Backbone interact. energy: -0.551 local terms energy: -210.826998 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -45.642 flat angles C4'-P-C4' energy: -49.981 flat angles P-C4'-P energy: -38.074 tors. eta vs tors. theta energy: -50.618 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: 8, replica: 10 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -607.912287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.912287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.777073 (E_RNA) where: Base-Base interactions energy: -417.391 where: short stacking energy: -171.166 Base-Backbone interact. energy: -0.480 local terms energy: -190.906809 where: bonds (distance) C4'-P energy: -42.766 bonds (distance) P-C4' energy: -37.743 flat angles C4'-P-C4' energy: -37.549 flat angles P-C4'-P energy: -28.151 tors. eta vs tors. theta energy: -44.698 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: 9, replica: 2 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -600.685766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.685766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.453819 (E_RNA) where: Base-Base interactions energy: -407.078 where: short stacking energy: -175.702 Base-Backbone interact. energy: -0.228 local terms energy: -194.147824 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -49.181 flat angles C4'-P-C4' energy: -41.579 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -53.700 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: 3 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -572.286467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.286467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.703880 (E_RNA) where: Base-Base interactions energy: -386.881 where: short stacking energy: -170.094 Base-Backbone interact. energy: -0.385 local terms energy: -187.438672 where: bonds (distance) C4'-P energy: -29.574 bonds (distance) P-C4' energy: -42.326 flat angles C4'-P-C4' energy: -41.718 flat angles P-C4'-P energy: -29.023 tors. eta vs tors. theta energy: -44.797 Dist. restrs. and SS energy: 2.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -842.349029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.349029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.096256 (E_RNA) where: Base-Base interactions energy: -593.537 where: short stacking energy: -230.410 Base-Backbone interact. energy: -0.277 local terms energy: -250.282041 where: bonds (distance) C4'-P energy: -40.427 bonds (distance) P-C4' energy: -50.013 flat angles C4'-P-C4' energy: -51.925 flat angles P-C4'-P energy: -35.359 tors. eta vs tors. theta energy: -72.558 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: 2, replica: 7 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -802.308529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.308529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.056983 (E_RNA) where: Base-Base interactions energy: -545.684 where: short stacking energy: -230.011 Base-Backbone interact. energy: -1.028 local terms energy: -256.344892 where: bonds (distance) C4'-P energy: -43.281 bonds (distance) P-C4' energy: -43.047 flat angles C4'-P-C4' energy: -60.832 flat angles P-C4'-P energy: -35.937 tors. eta vs tors. theta energy: -73.249 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: 9 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -786.004792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.004792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.957398 (E_RNA) where: Base-Base interactions energy: -534.453 where: short stacking energy: -221.798 Base-Backbone interact. energy: -0.190 local terms energy: -253.313821 where: bonds (distance) C4'-P energy: -49.691 bonds (distance) P-C4' energy: -43.498 flat angles C4'-P-C4' energy: -54.651 flat angles P-C4'-P energy: -30.702 tors. eta vs tors. theta energy: -74.772 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: 6 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -777.079104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.079104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.572869 (E_RNA) where: Base-Base interactions energy: -538.237 where: short stacking energy: -219.818 Base-Backbone interact. energy: -0.521 local terms energy: -240.814736 where: bonds (distance) C4'-P energy: -35.486 bonds (distance) P-C4' energy: -51.082 flat angles C4'-P-C4' energy: -48.494 flat angles P-C4'-P energy: -31.240 tors. eta vs tors. theta energy: -74.512 Dist. restrs. and SS energy: 2.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -690.538111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.538111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.756910 (E_RNA) where: Base-Base interactions energy: -454.101 where: short stacking energy: -203.763 Base-Backbone interact. energy: 0.899 local terms energy: -238.554389 where: bonds (distance) C4'-P energy: -51.076 bonds (distance) P-C4' energy: -49.222 flat angles C4'-P-C4' energy: -47.102 flat angles P-C4'-P energy: -31.165 tors. eta vs tors. theta energy: -59.989 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: 6, replica: 4 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -627.258269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.258269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.832703 (E_RNA) where: Base-Base interactions energy: -411.210 where: short stacking energy: -185.738 Base-Backbone interact. energy: -1.399 local terms energy: -215.223822 where: bonds (distance) C4'-P energy: -35.220 bonds (distance) P-C4' energy: -35.798 flat angles C4'-P-C4' energy: -49.477 flat angles P-C4'-P energy: -31.392 tors. eta vs tors. theta energy: -63.337 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -638.422288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.422288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.065054 (E_RNA) where: Base-Base interactions energy: -425.107 where: short stacking energy: -181.719 Base-Backbone interact. energy: -0.454 local terms energy: -214.503741 where: bonds (distance) C4'-P energy: -41.211 bonds (distance) P-C4' energy: -39.862 flat angles C4'-P-C4' energy: -43.693 flat angles P-C4'-P energy: -30.570 tors. eta vs tors. theta energy: -59.168 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: 8, replica: 2 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -615.349719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.349719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.822295 (E_RNA) where: Base-Base interactions energy: -413.422 where: short stacking energy: -179.243 Base-Backbone interact. energy: -0.709 local terms energy: -201.690635 where: bonds (distance) C4'-P energy: -44.297 bonds (distance) P-C4' energy: -43.974 flat angles C4'-P-C4' energy: -38.206 flat angles P-C4'-P energy: -27.571 tors. eta vs tors. theta energy: -47.643 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: 9, replica: 10 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -600.686008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.686008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.785859 (E_RNA) where: Base-Base interactions energy: -411.463 where: short stacking energy: -197.646 Base-Backbone interact. energy: -0.288 local terms energy: -191.034800 where: bonds (distance) C4'-P energy: -32.920 bonds (distance) P-C4' energy: -35.958 flat angles C4'-P-C4' energy: -45.351 flat angles P-C4'-P energy: -25.865 tors. eta vs tors. theta energy: -50.941 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: 10, replica: 3 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -582.930746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.930746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.833880 (E_RNA) where: Base-Base interactions energy: -403.212 where: short stacking energy: -169.599 Base-Backbone interact. energy: -0.480 local terms energy: -181.141440 where: bonds (distance) C4'-P energy: -39.348 bonds (distance) P-C4' energy: -20.767 flat angles C4'-P-C4' energy: -42.420 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -56.119 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: 1, replica: 5 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -848.320748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.320748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.779012 (E_RNA) where: Base-Base interactions energy: -591.986 where: short stacking energy: -244.946 Base-Backbone interact. energy: 0.140 local terms energy: -257.933705 where: bonds (distance) C4'-P energy: -47.783 bonds (distance) P-C4' energy: -48.823 flat angles C4'-P-C4' energy: -55.550 flat angles P-C4'-P energy: -34.328 tors. eta vs tors. theta energy: -71.449 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: 2, replica: 7 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -791.578788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.578788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.201521 (E_RNA) where: Base-Base interactions energy: -541.069 where: short stacking energy: -225.792 Base-Backbone interact. energy: -0.717 local terms energy: -250.415509 where: bonds (distance) C4'-P energy: -42.465 bonds (distance) P-C4' energy: -49.687 flat angles C4'-P-C4' energy: -56.319 flat angles P-C4'-P energy: -33.712 tors. eta vs tors. theta energy: -68.234 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -806.499120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.499120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.344745 (E_RNA) where: Base-Base interactions energy: -551.457 where: short stacking energy: -232.524 Base-Backbone interact. energy: -0.948 local terms energy: -255.938923 where: bonds (distance) C4'-P energy: -51.196 bonds (distance) P-C4' energy: -45.342 flat angles C4'-P-C4' energy: -52.108 flat angles P-C4'-P energy: -31.054 tors. eta vs tors. theta energy: -76.239 Dist. restrs. and SS energy: 1.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -775.305775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.305775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.454739 (E_RNA) where: Base-Base interactions energy: -522.970 where: short stacking energy: -218.014 Base-Backbone interact. energy: -0.139 local terms energy: -254.345646 where: bonds (distance) C4'-P energy: -49.260 bonds (distance) P-C4' energy: -47.293 flat angles C4'-P-C4' energy: -53.792 flat angles P-C4'-P energy: -32.560 tors. eta vs tors. theta energy: -71.440 Dist. restrs. and SS energy: 2.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -681.161752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.161752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.768764 (E_RNA) where: Base-Base interactions energy: -455.092 where: short stacking energy: -205.610 Base-Backbone interact. energy: 1.407 local terms energy: -229.083817 where: bonds (distance) C4'-P energy: -37.651 bonds (distance) P-C4' energy: -51.942 flat angles C4'-P-C4' energy: -45.900 flat angles P-C4'-P energy: -29.611 tors. eta vs tors. theta energy: -63.981 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: 6, replica: 4 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -625.504061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.504061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.245075 (E_RNA) where: Base-Base interactions energy: -417.312 where: short stacking energy: -184.139 Base-Backbone interact. energy: 0.890 local terms energy: -210.822797 where: bonds (distance) C4'-P energy: -46.276 bonds (distance) P-C4' energy: -43.383 flat angles C4'-P-C4' energy: -44.780 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -55.281 Dist. restrs. and SS energy: 1.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -628.463556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.463556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.750267 (E_RNA) where: Base-Base interactions energy: -433.396 where: short stacking energy: -174.204 Base-Backbone interact. energy: 0.591 local terms energy: -195.944581 where: bonds (distance) C4'-P energy: -34.343 bonds (distance) P-C4' energy: -33.972 flat angles C4'-P-C4' energy: -45.050 flat angles P-C4'-P energy: -29.114 tors. eta vs tors. theta energy: -53.467 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -613.305074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.305074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.026180 (E_RNA) where: Base-Base interactions energy: -397.104 where: short stacking energy: -172.193 Base-Backbone interact. energy: -0.081 local terms energy: -217.841426 where: bonds (distance) C4'-P energy: -51.702 bonds (distance) P-C4' energy: -38.307 flat angles C4'-P-C4' energy: -44.392 flat angles P-C4'-P energy: -31.461 tors. eta vs tors. theta energy: -51.980 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: 9, replica: 3 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -589.069876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.069876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.036765 (E_RNA) where: Base-Base interactions energy: -400.233 where: short stacking energy: -174.138 Base-Backbone interact. energy: -1.165 local terms energy: -189.639023 where: bonds (distance) C4'-P energy: -38.647 bonds (distance) P-C4' energy: -35.925 flat angles C4'-P-C4' energy: -37.407 flat angles P-C4'-P energy: -25.781 tors. eta vs tors. theta energy: -51.879 Dist. restrs. and SS energy: 1.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -607.161468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.161468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.664369 (E_RNA) where: Base-Base interactions energy: -409.118 where: short stacking energy: -163.862 Base-Backbone interact. energy: -0.820 local terms energy: -199.726983 where: bonds (distance) C4'-P energy: -39.951 bonds (distance) P-C4' energy: -45.167 flat angles C4'-P-C4' energy: -45.814 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -46.552 Dist. restrs. and SS energy: 2.503 (S_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: 501 Temperature: 0.900000 Total energy: -838.536401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.536401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.129385 (E_RNA) where: Base-Base interactions energy: -584.041 where: short stacking energy: -236.590 Base-Backbone interact. energy: -1.262 local terms energy: -253.826689 where: bonds (distance) C4'-P energy: -43.453 bonds (distance) P-C4' energy: -52.051 flat angles C4'-P-C4' energy: -51.568 flat angles P-C4'-P energy: -33.409 tors. eta vs tors. theta energy: -73.345 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -803.698266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.698266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.213114 (E_RNA) where: Base-Base interactions energy: -549.402 where: short stacking energy: -234.090 Base-Backbone interact. energy: -1.277 local terms energy: -254.533816 where: bonds (distance) C4'-P energy: -45.312 bonds (distance) P-C4' energy: -48.571 flat angles C4'-P-C4' energy: -53.197 flat angles P-C4'-P energy: -36.781 tors. eta vs tors. theta energy: -70.673 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: 3, replica: 9 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -785.267988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.267988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.491227 (E_RNA) where: Base-Base interactions energy: -526.904 where: short stacking energy: -226.335 Base-Backbone interact. energy: -0.974 local terms energy: -259.612741 where: bonds (distance) C4'-P energy: -46.544 bonds (distance) P-C4' energy: -45.625 flat angles C4'-P-C4' energy: -55.585 flat angles P-C4'-P energy: -36.002 tors. eta vs tors. theta energy: -75.856 Dist. restrs. and SS energy: 2.223 (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: 501 Temperature: 1.050000 Total energy: -757.154301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.154301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.539517 (E_RNA) where: Base-Base interactions energy: -516.865 where: short stacking energy: -218.701 Base-Backbone interact. energy: -0.405 local terms energy: -241.268736 where: bonds (distance) C4'-P energy: -41.957 bonds (distance) P-C4' energy: -49.924 flat angles C4'-P-C4' energy: -46.325 flat angles P-C4'-P energy: -29.158 tors. eta vs tors. theta energy: -73.904 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: 5, replica: 1 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -692.421726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.421726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.095611 (E_RNA) where: Base-Base interactions energy: -448.819 where: short stacking energy: -208.684 Base-Backbone interact. energy: -0.770 local terms energy: -243.507445 where: bonds (distance) C4'-P energy: -47.131 bonds (distance) P-C4' energy: -44.571 flat angles C4'-P-C4' energy: -51.385 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -75.631 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: 2 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -630.913682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.913682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.210791 (E_RNA) where: Base-Base interactions energy: -407.875 where: short stacking energy: -182.826 Base-Backbone interact. energy: -0.794 local terms energy: -224.541561 where: bonds (distance) C4'-P energy: -42.343 bonds (distance) P-C4' energy: -47.505 flat angles C4'-P-C4' energy: -51.851 flat angles P-C4'-P energy: -32.177 tors. eta vs tors. theta energy: -50.666 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: 7, replica: 4 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -618.707659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.707659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.149297 (E_RNA) where: Base-Base interactions energy: -406.964 where: short stacking energy: -179.969 Base-Backbone interact. energy: -1.036 local terms energy: -211.149233 where: bonds (distance) C4'-P energy: -39.057 bonds (distance) P-C4' energy: -47.399 flat angles C4'-P-C4' energy: -44.191 flat angles P-C4'-P energy: -34.461 tors. eta vs tors. theta energy: -46.042 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -614.217013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.217013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.407964 (E_RNA) where: Base-Base interactions energy: -403.157 where: short stacking energy: -184.753 Base-Backbone interact. energy: 1.097 local terms energy: -213.347923 where: bonds (distance) C4'-P energy: -41.931 bonds (distance) P-C4' energy: -48.396 flat angles C4'-P-C4' energy: -35.943 flat angles P-C4'-P energy: -29.870 tors. eta vs tors. theta energy: -57.208 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: 9, replica: 3 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -591.503699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.503699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.009120 (E_RNA) where: Base-Base interactions energy: -388.301 where: short stacking energy: -164.425 Base-Backbone interact. energy: -1.126 local terms energy: -203.582120 where: bonds (distance) C4'-P energy: -32.861 bonds (distance) P-C4' energy: -36.426 flat angles C4'-P-C4' energy: -50.866 flat angles P-C4'-P energy: -36.574 tors. eta vs tors. theta energy: -46.856 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: 10, replica: 10 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -569.073418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.073418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.991314 (E_RNA) where: Base-Base interactions energy: -364.552 where: short stacking energy: -146.744 Base-Backbone interact. energy: -0.383 local terms energy: -207.055633 where: bonds (distance) C4'-P energy: -42.142 bonds (distance) P-C4' energy: -42.500 flat angles C4'-P-C4' energy: -42.640 flat angles P-C4'-P energy: -29.405 tors. eta vs tors. theta energy: -50.369 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) replica 7 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 36492942 moves confirmed later: 40199674 all moves confirmed: 76692616 percent of confirmed moves: 9.586577 current total energy: -778.619146 recalc. total energy: -778.619146 replica 5 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 42509432 moves confirmed later: 48305048 all moves confirmed: 90814480 percent of confirmed moves: 11.351810 current total energy: -759.681523 recalc. total energy: -759.681523 replica 9 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 41114149 moves confirmed later: 46338953 all moves confirmed: 87453102 percent of confirmed moves: 10.931638 current total energy: -739.771063 recalc. total energy: -739.771063 replica 6 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 47174314 moves confirmed later: 54513203 all moves confirmed: 101687517 percent of confirmed moves: 12.710940 current total energy: -668.829092 recalc. total energy: -668.829092 replica 1 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 42895208 moves confirmed later: 48724153 all moves confirmed: 91619361 percent of confirmed moves: 11.452420 current total energy: -589.982734 recalc. total energy: -589.982734 replica 2 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 46740474 moves confirmed later: 53995039 all moves confirmed: 100735513 percent of confirmed moves: 12.591939 current total energy: -561.173594 recalc. total energy: -561.173594 replica 8 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 38180852 moves confirmed later: 42432332 all moves confirmed: 80613184 percent of confirmed moves: 10.076648 current total energy: -574.714920 recalc. total energy: -574.714920 replica 4 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 42061349 moves confirmed later: 47574129 all moves confirmed: 89635478 percent of confirmed moves: 11.204435 current total energy: -549.463819 recalc. total energy: -549.463819 replica 3 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 35790415 moves confirmed later: 39396444 all moves confirmed: 75186859 percent of confirmed moves: 9.398357 current total energy: -513.352215 recalc. total energy: -513.352215 replica 10 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 47974020 moves confirmed later: 55555480 all moves confirmed: 103529500 percent of confirmed moves: 12.941187 current total energy: -468.967532 recalc. total energy: -468.967532 out arg RESULTS//1/Seq1-75188be8_01 Time of doing 8000000 iterations: 11038.198 seconds